""" AramcoMech2.0 Downloaded from http://www.nuigalway.ie/c3/aramco2/frontmatter.html See Galway website for validation and references August 2, 2018 Following species have been refit to remove discontinuities in thermodynamics: CHV OHV CH2CO IC4H7OOIC4H7 C3H6CHO-1 C2H5CHCO Converted to CTI format by JES ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ \START_SPECIES_LIST ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ VERSION: 16_03 AUTHORS: C3 NOTE: SPECIES RE-ARRANGED AS THE SAME ORDER IN MECH """ units(length='cm', time='s', quantity='mol', act_energy='cal/mol') ideal_gas(name='gas', elements="C H N O Ar He", species="""AR N2 HE H2 H O2 O H2O OH OHV H2O2 HO2 CO CO2 HOCO CH4 CH3 CH2 CH2(S) C CH CHV CH3O2H CH3O2 CH2O2H CH3OH CH3O CH2OH CH2O HCO HCOH HO2CHO HOCH2O2H HOCH2O2 OCH2O2H HOCH2O O2CHO HOCHO OCHO C2H6 C2H5 C2H5O2H C2H5O2 C2H4 C2H3 CHOCHO C2H3OOH C2H3OO CHCHO C2H2 C2H H2CC C2H5OH C2H5O PC2H4OH SC2H4OH O2C2H4OH C2H4O2H C2H4O1-2 C2H3O1-2 CH3CHO CH3CO CH2CHO O2CH2CHO HO2CH2CO C2H3OH C2H2OH CH2CO HCCO HCCOH CH3CO3H CH3CO3 CH3CO2 CH3OCH3 CH3OCH2 CH3OCH2O2H CH3OCH2O2 CH2OCH2O2H O2CH2OCH2O2H HO2CH2OCHO OCH2OCHO HOCH2OCO CH3OCH2O CH3OCHO CH3OCO CH2OCHO C3H8 IC3H7 NC3H7 NC3H7O2H NC3H7O2 IC3H7O2H IC3H7O2 NC3H7O IC3H7O C3H6OOH1-2 C3H6OOH1-3 C3H6OOH2-1 C3H6OOH1-2O2 C3H6OOH1-3O2 C3H6OOH2-1O2 C3KET12 C3KET13 C3H51-2,3OOH C3H52-1,3OOH C3H5O1-2OOH-3 C3H5O1-3OOH-2 C3H6O1-2 C3H6O1-3 C3H6 C3H5-A C3H5-S C3H5-T CC3H6 C3H5O CH2CHOCH2 CH3CHCHO AC4H7OOH C3H6OH1-2 CH3CHCO AC3H5OOH C3H6OH2-1 HOC3H6O2 SC3H5OH IC3H5OH C3H5OH CH2CCH2OH C3H4-P C3H4-A C3H3 CC3H4 C3H2 H2CCC(S) C3H2(S) C3H2C PC3H4OH-2 SC3H4OH C3H3O C3H3O2H C2HCHO C2H5CHO C2H5CO CH2CH2CHO C2H3CHO C2H3CO CH3COCH3 CH3COCH2 CH3COCH2O2 CH3COCH2O C3KET21 C4H10 PC4H9 SC4H9 PC4H9O SC4H9O PC4H9O2 SC4H9O2 PC4H9O2H SC4H9O2H C4H8OOH1-2 C4H8OOH1-3 C4H8OOH1-4 C4H8OOH2-1 C4H8OOH2-3 C4H8OOH2-4 C4H8O1-2 C4H8O1-3 C4H8O1-4 C4H8O2-3 C4H8OOH1-2O2 C4H8OOH1-3O2 C4H8OOH1-4O2 C4H8OOH2-1O2 C4H8OOH2-3O2 C4H8OOH2-4O2 C4H71-2,4OOH C4H72-1,3OOH C4H72-1,4OOH C4H71-2,3OOH C4H7O1-3OOH-4 C4H7O1-3OOH-2 C4H7O1-2OOH-4 C4H7O1-4OOH-2 C4H7O1-2OOH-3 C4H7O2-3OOH-1 C4H72-1OOH NC4KET12 NC4KET13 NC4KET14 NC4KET21 NC4KET23 NC4KET24 C4H71-3OOH C4H71-3,4OOH C4H72-3,4OOH HO2CH2CHO IC4H10 IC4H9 TC4H9 TC4H9O IC4H9O IC4H8O IC3H7CHO IC3H7CO IC3H6CHO TC3H6CHO IC3H5CHO TC3H6O2CHO IC3H5O2HCHO TC3H6O2HCO TC3H6OCHO IC3H6CO IC3H5CO IC3H4CHO-A SC4H7OH-I IC4H9O2 TC4H9O2 IC4H8O2H-I IC4H8O2H-T TC4H8O2H-I CC4H8O IC4H8OOH-IO2 IC4H8OOH-TO2 TC4H8OOH-IO2 IC4KETII IC4KETIT TIC4H7Q2-I IIC4H7Q2-I IIC4H7Q2-T IC4H7OOH IC4H9O2H TC4H9O2H IC4H8 IC4H7 IC4H7-I1 IC4H7O2 IC4H6OOH-I CCYCCOOC-T1 C2CYCOOC-I1 IC4H7O CVCYCCOC CCYC2OCO CCYCCOOC-I2 CHOIC3H6O IC3H5OOCH2 CCYCCO-T1 IC4H8OH-IT IC4H8OH-TI IC4H7OH IC4H8OH IC4H6OH TQJC4H8OH TQC4H8OI QC4H7OHP TQC4H7OHI CCY(CCO)COH C2CY(COC)OH IQJC4H8OH IC3H6OHCHO IQC4H8OT IQC4H7OHT CCY(CCOC)OH CH2COHCH2OOH TC3H6OH TQC4H7OHIO2 TQC4H7OHTO2 TQC4H7OHIQ-I TQC4H7OHIQ-P IC3H5COHQ CH2CQCOHQ IC3H5Q COHQCYC(COC) QCYC(CCOC)OH HOCOCQ(CH3)2 IQC4H7OHTO2 IQC4H8OTQ-I IQC4H7OHTQ-P CHOC(CH3)OHCH2Q CO(CH2OOH)2 CH3COCHO IC3H5OCH2 IC4H7OOCH3 IC4H7OOIC4H7 C4H8-1 C4H8-2 C4H71-1 C4H71-2 C4H71-3 C4H71-4 C4H72-2 C4H71-O PC4H8OH-2 SC4H8OH-1 SC4H8OH-3 C4H71-3OH C4H71-4OH C4H71-1OH C4H71-2OH C4H72-1OH C4H72-2OH SQC4H8OP PQC4H8OS PQC4H7OHS-3 NC4KET12OH SQC4H7OHS-4 SQC4H8OS NC4KET23OH SC4H8OH-3O2 CCY(COCC)OH C4H7O2-1 C4H6-1 AC3H5OCH2 IC4H6Q2-II C5H10-2 CC5H10 C6H10D24 C5H91-3 C5H92-4 C5H92-5 C5H91-4 C5H91-5 C5H9O2-4 SC3H5OCH2-1 C8H141-5,3-4 C8H141-5,3 C8H142-6 C8H131-5,3-4,TA C8H131-5,3,TA C8H131-5,3,SA C8H131-5,3,PA C8H132-6,SA C8H132-6,PA C6H101-3,3 C8H131-5,3-4,TAO C8H131-5,3,TAO C8H131-5,3,SAO C8H131-5,3,PAO C8H132-6,SAO C8H132-6,PAO C7H111-5,3,6P C7H111-5,1P C4H64,2-1OH C4H63,1-1OH C4H63,1-3OH C4H63,1-2OH C4H5OH-13 SQC4H7OHP-4 CY(CCCO)COH NC4KET21OH C2H5CHOHCO CH3COCOHCH3 C2H4COCH2OH CH3COHCO CH2COHCHO SQC4H7OHP-4O2 PQC4H7OHS-3O2 SQC4H7OHS-4O2 C4H7O2-1,3OOH NC4KET13OH-2 NC4KET24OH-1 NC4KET24OH-3 C4H6OHOOH1-4-3 C4H6OHOOH2-2-1 C4H6OHOOH1-3-4 C4H6OHOOH1-2-3 HOCH2CHO C4H71-4OOH C4H71-4O2 C4H61-3OOH4 C4H6O1-3OOH4 C4H6O2-1OOH4 HOCH2COCH2 HOCH2CO HOCHCHO PC3H4OH-3 PC3H4OH-1 CH3COCHOH SC2H2OH PC4H8OH-1 PC4H8OH-3 C4H7O1-4 PC4H8OH-4 SC4H8OH-2 CH2COHCO C4H72-2O2 C4H71-1O2 C4H71-2O2 C3H6OH1-1 PC4H8OH-2O2 SC4H8OH-1O2 C4H71-3OOCH3 C4H72-1OOCH3 C4H6 C4H612 C4H6-2 C4H5-I C4H5-N C4H5-2 C4H4 C4H3-I C4H3-N C4H2 C4H6O25 C2H3CHOCH2 C4H4O C4H6O23 CH2CHCHCHO H2C4O NC3H7CHO NC3H7CO C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 SC3H5CHO SC3H5CO C2H5COCH3 C2H5COCH2 CH2CH2COCH3 CH3CHCOCH3 C2H3COCH3 CH3CHOOCOCH3 CH2CHOOHCOCH3 C2H5CHCO C5H10-1 C5H81-3 C5H9O1-3 BC5H10 CC5H9-A CC5H9-B AC5H9O-C CC5H9O-B AC5H10 AC5H9-A2 AC5H9-C AC5H9-D B2E2M1OJ B13DE2M B13DE2MJ B12DE3M B2E3M1OJ TC4H8CHO O2C4H8CHO O2HC4H8CO C6H101-5 C6H9-A H15DE25DM H15DE25DM-S H15DE25DM-A H15DE25DM-AO H15DE25DM-SO H15DE2M-T IC4H7CHO L-C6H4 C-C6H4 C6H3 C6H2 C6H6 FULVENE C6H5 C6H5OO C6H5OOH C6H5OH C6H5O C6H4OH OC6H4OH O-C6H4O2 P-C6H4O2 O-OC6H5OJ P-OC6H5OJ P-C6H3O2 C5H6 C5H5 C5H6-L C#CCVCCJ C5H7 CVCCJCVC CVCCVCCJ CVCCJCVCOH HOCVCCVO CVCCVCCOH OC5H7O OC4H6O OC4H5O O2CCHOOJ HOCVCCJVO C5H5OH C5H5O C5H4OH C5H4O C5H3O CJVCCVCCVO CVCCVCCJVO CJVCCVO""", reactions='all', transport='Mix', initial_state=state(temperature=300.0, pressure=OneAtm)) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- species(name='AR', atoms='Ar:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 4.37967491E+00]), NASA([1000.00, 6000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 4.37967491E+00])), transport=gas_transport(geom='atom', diam=3.33, well_depth=136.5), note='G5/97') species(name='N2', atoms='N:2', thermo=(NASA([200.00, 1000.00], [ 3.53100528E+00, -1.23660988E-04, -5.02999433E-07, 2.43530612E-09, -1.40881235E-12, -1.04697628E+03, 2.96747038E+00]), NASA([1000.00, 6000.00], [ 2.95257637E+00, 1.39690040E-03, -4.92631603E-07, 7.86010195E-11, -4.60755204E-15, -9.23948688E+02, 5.87188762E+00])), transport=gas_transport(geom='linear', diam=3.621, well_depth=97.53, polar=1.76, rot_relax=4.0), note='G8/02') species(name='HE', atoms='He:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 9.28723974E-01]), NASA([1000.00, 6000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, 9.28723974E-01])), transport=gas_transport(geom='atom', diam=2.576, well_depth=10.2), note='G5/97') species(name='H2', atoms='H:2', thermo=(NASA([200.00, 1000.00], [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, 2.01572094E-08, -7.37611761E-12, -9.17935173E+02, 6.83010238E-01]), NASA([1000.00, 6000.00], [ 2.93286575E+00, 8.26608026E-04, -1.46402364E-07, 1.54100414E-11, -6.88804800E-16, -8.13065581E+02, -1.02432865E+00])), transport=gas_transport(geom='linear', diam=2.92, well_depth=38.0, polar=0.79, rot_relax=280.0), note='TPIS78') species(name='H', atoms='H:1', thermo=(NASA([200.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, -4.46682850E-01]), NASA([1000.00, 6000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, -4.46682850E-01])), transport=gas_transport(geom='atom', diam=2.05, well_depth=145.0), note='L6/94') species(name='O2', atoms='O:2', thermo=(NASA([200.00, 1000.00], [ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06, -9.68129509E-09, 3.24372837E-12, -1.06394356E+03, 3.65767573E+00]), NASA([1000.00, 6000.00], [ 3.66096065E+00, 6.56365811E-04, -1.41149627E-07, 2.05797935E-11, -1.29913436E-15, -1.21597718E+03, 3.41536279E+00])), transport=gas_transport(geom='linear', diam=3.458, well_depth=107.4, polar=1.6, rot_relax=3.8), note='RUS89') species(name='O', atoms='O:1', thermo=(NASA([200.00, 1000.00], [ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06, -6.12806624E-09, 2.11265971E-12, 2.91222592E+04, 2.05193346E+00]), NASA([1000.00, 6000.00], [ 2.54363697E+00, -2.73162486E-05, -4.19029520E-09, 4.95481845E-12, -4.79553694E-16, 2.92260120E+04, 4.92229457E+00])), transport=gas_transport(geom='atom', diam=2.75, well_depth=80.0), note='L1/90') species(name='H2O', atoms='O:1 H:2', thermo=(NASA([200.00, 1000.00], [ 4.19863520E+00, -2.03640170E-03, 6.52034160E-06, -5.48792690E-09, 1.77196800E-12, -3.02937260E+04, -8.49009010E-01]), NASA([1000.00, 6000.00], [ 2.67703890E+00, 2.97318160E-03, -7.73768890E-07, 9.44335140E-11, -4.26899910E-15, -2.98858940E+04, 6.88255000E+00])), transport=gas_transport(geom='nonlinear', diam=2.605, well_depth=572.4, dipole=1.844, rot_relax=4.0), note='L5/89') species(name='OH', atoms='O:1 H:1', thermo=(NASA([200.00, 1000.00], [ 3.99198424E+00, -2.40106655E-03, 4.61664033E-06, -3.87916306E-09, 1.36319502E-12, 3.36889836E+03, -1.03998477E-01]), NASA([1000.00, 6000.00], [ 2.83853033E+00, 1.10741289E-03, -2.94000209E-07, 4.20698729E-11, -2.42289890E-15, 3.69780808E+03, 5.84494652E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='IU3/03') species(name='OHV', atoms='O:1 H:1', thermo=(NASA([300.00, 1200.00], [ 3.64723434E+00, 1.25796054E-04, -1.57747272E-06, 2.35207260E-09, -8.59792605E-13, 5.00201688E+04, 1.31570048E+00]), NASA([1200.00, 5000.00], [ 2.88272172E+00, 1.01398829E-03, -2.27695560E-07, 2.17486318E-11, -5.12775691E-16, 5.03010212E+04, 5.59529941E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='SDT18') species(name='H2O2', atoms='O:2 H:2', thermo=(NASA([200.00, 1000.00], [ 4.31515149E+00, -8.47390622E-04, 1.76404323E-05, -2.26762944E-08, 9.08950158E-12, -1.77067437E+04, 3.27373319E+00]), NASA([1000.00, 6000.00], [ 4.57977305E+00, 4.05326003E-03, -1.29844730E-06, 1.98211400E-10, -1.13968792E-14, -1.80071775E+04, 6.64970694E-01])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=3.8), note='T8/03') species(name='HO2', atoms='O:2 H:1', thermo=(NASA([200.00, 1000.00], [ 4.30179807E+00, -4.74912097E-03, 2.11582905E-05, -2.42763914E-08, 9.29225225E-12, 2.64018485E+02, 3.71666220E+00]), NASA([1000.00, 5000.00], [ 4.17228741E+00, 1.88117627E-03, -3.46277286E-07, 1.94657549E-11, 1.76256905E-16, 3.10206839E+01, 2.95767672E+00])), transport=gas_transport(geom='nonlinear', diam=3.458, well_depth=107.4, rot_relax=1.0), note='T1/09') species(name='CO', atoms='O:1 C:1', thermo=(NASA([200.00, 1000.00], [ 3.57953350E+00, -6.10353690E-04, 1.01681430E-06, 9.07005860E-10, -9.04424490E-13, -1.43440860E+04, 3.50840930E+00]), NASA([1000.00, 6000.00], [ 3.04848590E+00, 1.35172810E-03, -4.85794050E-07, 7.88536440E-11, -4.69807460E-15, -1.42661170E+04, 6.01709770E+00])), transport=gas_transport(geom='linear', diam=3.65, well_depth=98.1, polar=1.95, rot_relax=1.8), note='RUS79') species(name='CO2', atoms='O:2 C:1', thermo=(NASA([200.00, 1000.00], [ 2.35681300E+00, 8.98412990E-03, -7.12206320E-06, 2.45730080E-09, -1.42885480E-13, -4.83719710E+04, 9.90090350E+00]), NASA([1000.00, 6000.00], [ 4.63651110E+00, 2.74145690E-03, -9.95897590E-07, 1.60386660E-10, -9.16198570E-15, -4.90249040E+04, -1.93489550E+00])), transport=gas_transport(geom='linear', diam=3.763, well_depth=244.0, polar=2.65, rot_relax=2.1), note='L7/88') species(name='HOCO', atoms='O:2 H:1 C:1', thermo=(NASA([200.00, 1000.00], [ 2.92207919E+00, 7.62453859E-03, 3.29884437E-06, -1.07135205E-08, 5.11587057E-12, -2.30281524E+04, 1.12925886E+01]), NASA([1000.00, 6000.00], [ 5.39206152E+00, 4.11221455E-03, -1.48194900E-06, 2.39875460E-10, -1.43903104E-14, -2.38606717E+04, -2.23529091E+00])), transport=gas_transport(geom='nonlinear', diam=3.59, well_depth=498.0, rot_relax=2.0), note='T05/06') species(name='CH4', atoms='H:4 C:1', thermo=(NASA([200.00, 1000.00], [ 5.14911468E+00, -1.36622009E-02, 4.91453921E-05, -4.84246767E-08, 1.66603441E-11, -1.02465983E+04, -4.63848842E+00]), NASA([1000.00, 6000.00], [ 1.65326226E+00, 1.00263099E-02, -3.31661238E-06, 5.36483138E-10, -3.14696758E-14, -1.00095936E+04, 9.90506283E+00])), transport=gas_transport(geom='nonlinear', diam=3.746, well_depth=141.4, polar=2.6, rot_relax=13.0), note='G8/99') species(name='CH3', atoms='H:3 C:1', thermo=(NASA([200.00, 1000.00], [ 3.65717970E+00, 2.12659790E-03, 5.45838830E-06, -6.61810030E-09, 2.46570740E-12, 1.64227160E+04, 1.67353540E+00]), NASA([1000.00, 6000.00], [ 2.97812060E+00, 5.79785200E-03, -1.97558000E-06, 3.07297900E-10, -1.79174160E-14, 1.65095130E+04, 4.72247990E+00])), transport=gas_transport(geom='linear', diam=3.8, well_depth=144.0), note='IU0702') species(name='CH2', atoms='H:2 C:1', thermo=(NASA([200.00, 1000.00], [ 3.71757846E+00, 1.27391260E-03, 2.17347251E-06, -3.48858500E-09, 1.65208866E-12, 4.58723866E+04, 1.75297945E+00]), NASA([1000.00, 6000.00], [ 3.14631886E+00, 3.03671259E-03, -9.96474439E-07, 1.50483580E-10, -8.57335515E-15, 4.60412605E+04, 4.72341711E+00])), transport=gas_transport(geom='linear', diam=3.8, well_depth=144.0), note='IU3/03') species(name='CH2(S)', atoms='H:2 C:1', thermo=(NASA([200.00, 1000.00], [ 4.19331325E+00, -2.33105184E-03, 8.15676451E-06, -6.62985981E-09, 1.93233199E-12, 5.03662246E+04, -7.46734310E-01]), NASA([1000.00, 6000.00], [ 3.13501686E+00, 2.89593926E-03, -8.16668090E-07, 1.13572697E-10, -6.36262835E-15, 5.05040504E+04, 4.06030621E+00])), transport=gas_transport(geom='linear', diam=3.8, well_depth=144.0), note='IU6/03') species(name='C', atoms='C:1', thermo=(NASA([200.00, 1000.00], [ 2.55423950E+00, -3.21537720E-04, 7.33792230E-07, -7.32234870E-10, 2.66521440E-13, 8.54426810E+04, 4.53130850E+00]), NASA([1000.00, 6000.00], [ 2.60558300E+00, -1.95934340E-04, 1.06737220E-07, -1.64239400E-11, 8.18705800E-16, 8.54117420E+04, 4.19238680E+00])), transport=gas_transport(geom='atom', diam=3.298, well_depth=71.4), note='L7/88') species(name='CH', atoms='H:1 C:1', thermo=(NASA([200.00, 1000.00], [ 3.48975830E+00, 3.24321600E-04, -1.68997510E-06, 3.16284200E-09, -1.40618030E-12, 7.06126460E+04, 2.08428410E+00]), NASA([1000.00, 6000.00], [ 2.52093690E+00, 1.76536390E-03, -4.61476600E-07, 5.92896750E-11, -3.34745010E-15, 7.09467690E+04, 7.40518290E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='IU3/03') species(name='CHV', atoms='H:1 C:1', thermo=(NASA([300.00, 1200.00], [ 3.26769701E+00, 1.59571132E-03, -4.00336866E-06, 4.65711648E-09, -1.60553652E-12, 1.03930195E+05, 3.04784366E+00]), NASA([1200.00, 5000.00], [ 2.19619207E+00, 2.34043326E-03, -7.05849466E-07, 9.00825521E-11, -3.85558248E-15, 1.04350881E+05, 9.17731603E+00])), transport=gas_transport(geom='linear', diam=2.75, well_depth=80.0), note='SDT18') species(name='CH3O2H', atoms='O:2 H:4 C:1', thermo=(NASA([200.00, 1000.00], [ 2.90540897E+00, 1.74994735E-02, 5.28243630E-06, -2.52827275E-08, 1.34368212E-11, -1.68894632E+04, 1.13741987E+01]), NASA([1000.00, 6000.00], [ 7.76538058E+00, 8.61499712E-03, -2.98006935E-06, 4.68638071E-10, -2.75339255E-14, -1.82979984E+04, -1.43992663E+01])), transport=gas_transport(geom='nonlinear', diam=3.626, well_depth=481.8, rot_relax=1.0), note='A7/05') species(name='CH3O2', atoms='O:2 H:3 C:1', thermo=(NASA([300.00, 1374.00], [ 1.97339205E+00, 1.53542340E-02, -6.37314891E-06, 3.19930565E-10, 2.82193915E-13, 2.54278835E+02, 1.69194215E+01]), NASA([1374.00, 5000.00], [ 6.47970487E+00, 7.44401080E-03, -2.52348555E-06, 3.89577296E-10, -2.25182399E-14, -1.56285441E+03, -8.19477074E+00])), transport=gas_transport(geom='nonlinear', diam=3.626, well_depth=481.8, rot_relax=1.0)) species(name='CH2O2H', atoms='O:2 H:3 C:1', thermo=(NASA([300.00, 1410.00], [ 2.88976454E+00, 2.09465776E-02, -1.75190772E-05, 7.27819787E-09, -1.18912344E-12, 6.12390620E+03, 1.23802076E+01]), NASA([1410.00, 5000.00], [ 9.24697852E+00, 4.60845541E-03, -1.53501472E-06, 2.34434830E-10, -1.34573106E-14, 4.11529953E+03, -2.11503248E+01])), transport=gas_transport(geom='nonlinear', diam=3.496, well_depth=238.4, rot_relax=1.5), note='9/1/12') species(name='CH3OH', atoms='O:1 H:4 C:1', thermo=(NASA([200.00, 1000.00], [ 5.65851051E+00, -1.62983419E-02, 6.91938156E-05, -7.58372926E-08, 2.80427550E-11, -2.56119736E+04, -8.97330508E-01]), NASA([1000.00, 6000.00], [ 3.52726795E+00, 1.03178783E-02, -3.62892944E-06, 5.77448016E-10, -3.42182632E-14, -2.60028834E+04, 5.16758693E+00])), transport=gas_transport(geom='nonlinear', diam=3.626, well_depth=481.8, rot_relax=1.0), note='T06/02') species(name='CH3O', atoms='O:1 H:3 C:1', thermo=(NASA([200.00, 1000.00], [ 3.71180502E+00, -2.80463306E-03, 3.76550971E-05, -4.73072089E-08, 1.86588420E-11, 1.29569760E+03, 6.57240864E+00]), NASA([1000.00, 6000.00], [ 4.75779238E+00, 7.44142474E-03, -2.69705176E-06, 4.38090504E-10, -2.63537098E-14, 3.78111940E+02, -1.96680028E+00])), transport=gas_transport(geom='nonlinear', diam=3.69, well_depth=417.0, dipole=1.7, rot_relax=2.0), note='IU1/03') species(name='CH2OH', atoms='O:1 H:3 C:1', thermo=(NASA([200.00, 1000.00], [ 4.47834367E+00, -1.35070310E-03, 2.78484980E-05, -3.64869060E-08, 1.47907450E-11, -3.50072890E+03, 3.30913500E+00]), NASA([1000.00, 6000.00], [ 5.09314370E+00, 5.94761260E-03, -2.06497460E-06, 3.23008173E-10, -1.88125902E-14, -4.03409640E+03, -1.84691493E+00])), transport=gas_transport(geom='nonlinear', diam=3.69, well_depth=417.0, dipole=1.7, rot_relax=2.0), note='IU2/03') species(name='CH2O', atoms='O:1 H:2 C:1', thermo=(NASA([200.00, 1000.00], [ 4.79372312E+00, -9.90833322E-03, 3.73219990E-05, -3.79285237E-08, 1.31772641E-11, -1.43791953E+04, 6.02798058E-01]), NASA([1000.00, 6000.00], [ 3.16952665E+00, 6.19320560E-03, -2.25056366E-06, 3.65975660E-10, -2.20149458E-14, -1.45486831E+04, 6.04207898E+00])), transport=gas_transport(geom='nonlinear', diam=3.59, well_depth=498.0, rot_relax=2.0), note='T5/11') species(name='HCO', atoms='O:1 H:1 C:1', thermo=(NASA([200.00, 1000.00], [ 4.23754610E+00, -3.32075257E-03, 1.40030264E-05, -1.34239995E-08, 4.37416208E-12, 3.87241185E+03, 3.30834869E+00]), NASA([1000.00, 6000.00], [ 3.92001542E+00, 2.52279324E-03, -6.71004164E-07, 1.05615948E-10, -7.43798261E-15, 3.65342928E+03, 3.58077056E+00])), transport=gas_transport(geom='nonlinear', diam=3.59, well_depth=498.0), note='T5/03') species(name='HCOH', atoms='O:1 H:2 C:1', thermo=(NASA([300.00, 1398.00], [-2.82157421E+00, 3.57331702E-02, -3.80861580E-05, 1.86205951E-08, -3.45957838E-12, 1.12956672E+04, 3.48487757E+01]), NASA([1398.00, 5000.00], [ 9.18749272E+00, 1.52011152E-03, -6.27603516E-07, 1.09727989E-10, -6.89655128E-15, 7.81364593E+03, -2.73434214E+01])), transport=gas_transport(geom='nonlinear', diam=3.59, well_depth=498.0, rot_relax=1.0), note='MAR94') species(name='HO2CHO', atoms='O:3 H:2 C:1', thermo=(NASA([300.00, 1378.00], [ 2.42464726E+00, 2.19706380E-02, -1.68705546E-05, 6.25612194E-09, -9.11645843E-13, -3.54828006E+04, 1.75027796E+01]), NASA([1378.00, 5000.00], [ 9.87503878E+00, 4.64663708E-03, -1.67230522E-06, 2.68624413E-10, -1.59595232E-14, -3.80502496E+04, -2.24939155E+01])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='6/26/95THERM') species(name='HOCH2O2H', atoms='O:3 H:4 C:1', thermo=(NASA([300.00, 1398.00], [ 5.35189713E-01, 3.73266553E-02, -3.15299511E-05, 1.30352583E-08, -2.11473264E-12, -3.86609415E+04, 2.71776082E+01]), NASA([1398.00, 5000.00], [ 1.24531886E+01, 7.18221110E-03, -2.47029548E-06, 3.85611737E-10, -2.24774193E-14, -4.24862928E+04, -3.58745197E+01])), transport=gas_transport(geom='nonlinear', diam=3.626, well_depth=481.8, dipole=1.7, rot_relax=1.0), note='9/1/12') species(name='HOCH2O2', atoms='O:3 H:3 C:1', thermo=(NASA([300.00, 1377.00], [ 2.82068616E+00, 2.47857094E-02, -1.66186399E-05, 4.79633095E-09, -4.28087766E-13, -2.22077036E+04, 1.70599803E+01]), NASA([1377.00, 5000.00], [ 1.16406115E+01, 5.72826040E-03, -2.05362036E-06, 3.29070695E-10, -1.95188360E-14, -2.53505769E+04, -3.07332064E+01])), transport=gas_transport(geom='nonlinear', diam=3.626, well_depth=481.8, dipole=1.7, rot_relax=1.0), note='9/1/12') species(name='OCH2O2H', atoms='O:3 H:3 C:1', thermo=(NASA([300.00, 1418.00], [ 4.46349361E-01, 3.63049606E-02, -3.26130978E-05, 1.37050551E-08, -2.20872791E-12, -1.41972598E+04, 2.72960376E+01]), NASA([1418.00, 5000.00], [ 1.29622491E+01, 4.21948855E-03, -1.54275194E-06, 2.50413077E-10, -1.49855537E-14, -1.81326406E+04, -3.87016356E+01])), transport=gas_transport(geom='nonlinear', diam=3.626, well_depth=481.8, dipole=1.7, rot_relax=1.0), note='7/21/14THERM') species(name='HOCH2O', atoms='O:2 H:3 C:1', thermo=(NASA([300.00, 1452.00], [ 4.11183145E+00, 7.53850697E-03, 3.77337370E-06, -5.38746005E-09, 1.45615887E-12, -2.28023001E+04, 7.46807254E+00]), NASA([1452.00, 5000.00], [ 6.39521515E+00, 7.43673043E-03, -2.50422354E-06, 3.84879712E-10, -2.21778689E-14, -2.41108840E+04, -6.63865583E+00])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5), note='2/16/99THERM') species(name='O2CHO', atoms='O:3 H:1 C:1', thermo=(NASA([300.00, 1368.00], [ 3.96059309E+00, 1.06002279E-02, -5.25713351E-06, 1.01716726E-09, -2.87487602E-14, -1.73599383E+04, 1.17807483E+01]), NASA([1368.00, 5000.00], [ 7.24075139E+00, 4.63312951E-03, -1.63693995E-06, 2.59706693E-10, -1.52964699E-14, -1.87027618E+04, -6.49547212E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='6/26/95THERM') species(name='HOCHO', atoms='O:2 H:2 C:1', thermo=(NASA([200.00, 1000.00], [ 3.89836160E+00, -3.55877950E-03, 3.55205380E-05, -4.38499590E-08, 1.71077690E-11, -4.67706090E+04, 7.34953970E+00]), NASA([1000.00, 6000.00], [ 4.61383160E+00, 6.44963640E-03, -2.29082510E-06, 3.67160470E-10, -2.18736750E-14, -4.75148500E+04, 8.47883830E-01])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='L8/88') species(name='OCHO', atoms='O:2 H:1 C:1', thermo=(NASA([200.00, 1000.00], [ 4.68825921E+00, -4.14871834E-03, 2.55066010E-05, -2.84473900E-08, 1.04422559E-11, -1.69867041E+04, 4.28426480E+00]), NASA([1000.00, 6000.00], [ 4.14394211E+00, 5.59738818E-03, -1.99794019E-06, 3.16179193E-10, -1.85614483E-14, -1.72459887E+04, 5.07778617E+00])), transport=gas_transport(geom='nonlinear', diam=3.59, well_depth=498.0, rot_relax=2.0), note='ATCT/A') species(name='C2H6', atoms='H:6 C:2', thermo=(NASA([200.00, 1000.00], [ 4.29142572E+00, -5.50154901E-03, 5.99438458E-05, -7.08466469E-08, 2.68685836E-11, -1.15222056E+04, 2.66678994E+00]), NASA([1000.00, 6000.00], [ 4.04666411E+00, 1.53538802E-02, -5.47039485E-06, 8.77826544E-10, -5.23167531E-14, -1.24473499E+04, -9.68698313E-01])), transport=gas_transport(geom='nonlinear', diam=4.35, well_depth=247.5, rot_relax=1.5), note='G8/88') species(name='C2H5', atoms='H:5 C:2', thermo=(NASA([300.00, 1387.00], [ 1.32730217E+00, 1.76656753E-02, -6.14926558E-06, -3.01143466E-10, 4.38617775E-13, 1.34284028E+04, 1.71789216E+01]), NASA([1387.00, 5000.00], [ 5.88784390E+00, 1.03076793E-02, -3.46844396E-06, 5.32499257E-10, -3.06512651E-14, 1.15065499E+04, -8.49651771E+00])), transport=gas_transport(geom='nonlinear', diam=4.35, well_depth=247.5, rot_relax=1.5), note='8/4/4THERM') species(name='C2H5O2H', atoms='O:2 H:6 C:2', thermo=(NASA([300.00, 1390.00], [ 1.83755328E+00, 3.38053586E-02, -2.37548140E-05, 9.31974865E-09, -1.58003428E-12, -2.15814086E+04, 1.80977584E+01]), NASA([1390.00, 5000.00], [ 1.04823538E+01, 1.34779879E-02, -4.62179078E-06, 7.18618519E-10, -4.17307436E-14, -2.46578171E+04, -2.84294243E+01])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5), note='9/1/12') species(name='C2H5O2', atoms='O:2 H:5 C:2', thermo=(NASA([300.00, 1389.00], [ 3.90351912E+00, 2.22599212E-02, -1.01610079E-05, 1.71709751E-09, 1.88166738E-14, -5.09654081E+03, 8.98722750E+00]), NASA([1389.00, 5000.00], [ 9.50282570E+00, 1.20429839E-02, -4.09491581E-06, 6.33049241E-10, -3.66133788E-14, -7.37069391E+03, -2.21717130E+01])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5), note='9/1/12') species(name='C2H4', atoms='H:4 C:2', thermo=(NASA([300.00, 1392.00], [ 4.81118223E-01, 1.83778060E-02, -9.99633565E-06, 2.73211039E-09, -3.01837289E-13, 5.44386648E+03, 1.85867157E+01]), NASA([1392.00, 5000.00], [ 5.07061289E+00, 9.11140768E-03, -3.10506692E-06, 4.80733851E-10, -2.78321396E-14, 3.66391217E+03, -6.64501414E+00])), transport=gas_transport(geom='nonlinear', diam=3.496, well_depth=238.4, rot_relax=1.5), note='8/12/15') species(name='C2H3', atoms='H:3 C:2', thermo=(NASA([300.00, 1400.00], [ 1.25545094E+00, 1.57481597E-02, -1.12218328E-05, 4.50915682E-09, -7.74861577E-13, 3.47435574E+04, 1.69664043E+01]), NASA([1400.00, 5000.00], [ 4.99675415E+00, 6.55838271E-03, -2.20921909E-06, 3.39300272E-10, -1.95316926E-14, 3.34604382E+04, -3.01451097E+00])), transport=gas_transport(geom='nonlinear', diam=3.721, well_depth=265.3, rot_relax=1.0), note='8/12/15') species(name='CHOCHO', atoms='O:2 H:2 C:2', thermo=(NASA([300.00, 1386.00], [ 1.88105120E+00, 2.36386368E-02, -1.83443295E-05, 6.84842963E-09, -9.92733674E-13, -2.69280190E+04, 1.59154793E+01]), NASA([1386.00, 5000.00], [ 9.75438561E+00, 4.97645947E-03, -1.74410483E-06, 2.75586994E-10, -1.61969892E-14, -2.95832896E+04, -2.61878329E+01])), transport=gas_transport(geom='linear', diam=4.01, well_depth=440.2, rot_relax=2.0)) species(name='C2H3OOH', atoms='O:2 H:4 C:2', thermo=(NASA([300.00, 1397.00], [ 1.35644398E+00, 3.37002447E-02, -2.75988500E-05, 1.14222854E-08, -1.89488886E-12, -5.49996692E+03, 1.98354466E+01]), NASA([1397.00, 5000.00], [ 1.15749951E+01, 8.09909174E-03, -2.81808668E-06, 4.42697954E-10, -2.58998042E-14, -8.84852664E+03, -3.43859117E+01])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='4/18/8THERM') species(name='C2H3OO', atoms='O:2 H:3 C:2', thermo=(NASA([298.15, 1000.00], [ 1.09784776E+00, 2.95333237E-02, -2.27744360E-05, 7.20559155E-09, -3.07929092E-13, 1.13996101E+04, 2.13563583E+01]), NASA([1000.00, 2000.00], [ 6.04483828E+00, 1.45511127E-02, -7.50974622E-06, 1.83488280E-09, -1.66689681E-13, 1.01699244E+04, -3.71144913E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0)) species(name='CHCHO', atoms='O:1 H:2 C:2', thermo=(NASA([298.15, 1000.00], [ 2.33256751E+00, 1.62952986E-02, -9.72052177E-06, 5.15124155E-10, 1.03836514E-12, 2.96585452E+04, 1.39904923E+01]), NASA([1000.00, 2000.00], [ 4.92632910E+00, 9.71712147E-03, -5.54855980E-06, 1.53068537E-09, -1.64742462E-13, 2.89499494E+04, 5.27874677E-01])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0)) species(name='C2H2', atoms='H:2 C:2', thermo=(NASA([200.00, 1000.00], [ 8.08679682E-01, 2.33615762E-02, -3.55172234E-05, 2.80152958E-08, -8.50075165E-12, 2.64289808E+04, 1.39396761E+01]), NASA([1000.00, 6000.00], [ 4.65878489E+00, 4.88396667E-03, -1.60828888E-06, 2.46974544E-10, -1.38605959E-14, 2.57594042E+04, -3.99838194E+00])), transport=gas_transport(geom='linear', diam=3.721, well_depth=265.3, rot_relax=2.5), note='G1/91') species(name='C2H', atoms='H:1 C:2', thermo=(NASA([200.00, 1000.00], [ 2.89867676E+00, 1.32988489E-02, -2.80733327E-05, 2.89484755E-08, -1.07502351E-11, 6.70616050E+04, 6.18547632E+00]), NASA([1000.00, 6000.00], [ 3.66270248E+00, 3.82492252E-03, -1.36632500E-06, 2.13455040E-10, -1.23216848E-14, 6.71683790E+04, 3.92205792E+00])), transport=gas_transport(geom='linear', diam=3.721, well_depth=265.3, rot_relax=2.5), note='T5/10') species(name='H2CC', atoms='H:2 C:2', thermo=(NASA([200.00, 1000.00], [ 3.28154830E+00, 6.97647910E-03, -2.38552440E-06, -1.21044320E-09, 9.81895450E-13, 4.86217940E+04, 5.92039100E+00]), NASA([1000.00, 6000.00], [ 4.27803400E+00, 4.75628040E-03, -1.63010090E-06, 2.54628060E-10, -1.48863790E-14, 4.83166880E+04, 6.40237010E-01])), transport=gas_transport(geom='nonlinear', diam=4.1, well_depth=209.0, rot_relax=2.5), note='L12/89') species(name='C2H5OH', atoms='O:1 H:6 C:2', thermo=(NASA([300.00, 1402.00], [ 2.15805861E-01, 2.95228396E-02, -1.68271048E-05, 4.49484797E-09, -4.02451543E-13, -2.94851823E+04, 2.45725052E+01]), NASA([1402.00, 5000.00], [ 8.14483865E+00, 1.28314052E-02, -4.29052743E-06, 6.55971721E-10, -3.76506611E-14, -3.24005526E+04, -1.86241126E+01])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5), note='8/12/15') species(name='C2H5O', atoms='O:1 H:5 C:2', thermo=(NASA([300.00, 1467.00], [ 2.90353584E+00, 1.77256708E-02, -2.69624757E-06, -3.45830533E-09, 1.25224784E-12, -3.28930290E+03, 1.13545591E+01]), NASA([1467.00, 5000.00], [ 8.19120635E+00, 1.10391986E-02, -3.75270536E-06, 5.80275784E-10, -3.35735146E-14, -5.66847208E+03, -1.90131344E+01])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5), note='8/12/15') species(name='PC2H4OH', atoms='O:1 H:5 C:2', thermo=(NASA([300.00, 1395.00], [ 2.59479867E+00, 2.27100669E-02, -1.39473846E-05, 4.70095591E-09, -6.90044236E-13, -4.91486975E+03, 1.43240718E+01]), NASA([1395.00, 5000.00], [ 8.06750150E+00, 1.06143554E-02, -3.57999360E-06, 5.50363760E-10, -3.17051769E-14, -6.92747939E+03, -1.53833428E+01])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5), note='8/12/15') species(name='SC2H4OH', atoms='O:1 H:5 C:2', thermo=(NASA([300.00, 1385.00], [ 1.46281093E+00, 2.39193995E-02, -1.30667185E-05, 3.10615465E-09, -1.85896007E-13, -8.00790323E+03, 1.92547092E+01]), NASA([1385.00, 5000.00], [ 8.15007136E+00, 1.02549305E-02, -3.40137764E-06, 5.17509965E-10, -2.96128942E-14, -1.05014386E+04, -1.73134615E+01])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5), note='8/12/15') species(name='O2C2H4OH', atoms='O:3 H:5 C:2', thermo=(NASA([300.00, 1506.00], [ 7.04009800E+00, 1.59564166E-02, 2.21097416E-06, -7.05197355E-09, 2.08266026E-12, -2.24524432E+04, -1.75361758E+00]), NASA([1506.00, 5000.00], [ 1.27503881E+01, 1.11514325E-02, -3.83473891E-06, 5.98155829E-10, -3.48372108E-14, -2.52770876E+04, -3.54317608E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0), note='9/1/12THERM') species(name='C2H4O2H', atoms='O:2 H:5 C:2', thermo=(NASA([300.00, 1389.00], [ 2.75788364E+00, 2.88271987E-02, -2.08302264E-05, 8.47401397E-09, -1.48617610E-12, 3.00153893E+03, 1.59921711E+01]), NASA([1389.00, 5000.00], [ 1.00590614E+01, 1.13378955E-02, -3.89403387E-06, 6.06090687E-10, -3.52212353E-14, 4.24048653E+02, -2.32086536E+01])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5), note='9/1/12') species(name='C2H4O1-2', atoms='O:1 H:4 C:2', thermo=(NASA([200.00, 1000.00], [ 3.75905320E+00, -9.44121800E-03, 8.03097210E-05, -1.00807880E-07, 4.00399210E-11, -7.56081430E+03, 7.84974750E+00]), NASA([1000.00, 6000.00], [ 5.48876410E+00, 1.20461900E-02, -4.33369310E-06, 7.00283110E-10, -4.19490880E-14, -9.18042510E+03, -7.07996050E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='L8/88') species(name='C2H3O1-2', atoms='O:1 H:3 C:2', thermo=(NASA([200.00, 1000.00], [ 3.58349017E+00, -6.02275805E-03, 6.32426867E-05, -8.18540707E-08, 3.30444505E-11, 1.85681353E+04, 9.59725926E+00]), NASA([1000.00, 6000.00], [ 5.60158035E+00, 9.17613962E-03, -3.28028902E-06, 5.27903888E-10, -3.15362241E-14, 1.71446252E+04, -5.47228512E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='A1/05') species(name='CH3CHO', atoms='O:1 H:4 C:2', thermo=(NASA([200.00, 1000.00], [ 4.72945950E+00, -3.19328580E-03, 4.75349210E-05, -5.74586110E-08, 2.19311120E-11, -2.15728780E+04, 4.10301590E+00]), NASA([1000.00, 6000.00], [ 5.40411080E+00, 1.17230590E-02, -4.22631370E-06, 6.83724510E-10, -4.09848630E-14, -2.25931220E+04, -3.48079170E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='L8/88') species(name='CH3CO', atoms='O:1 H:3 C:2', thermo=(NASA([200.00, 1000.00], [ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05, -3.92475650E-08, 1.52968690E-11, -2.68207380E+03, 7.86176820E+00]), NASA([1000.00, 6000.00], [ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06, 5.39474560E-10, -3.24523680E-14, -3.64504140E+03, -1.67575580E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='IU2/03') species(name='CH2CHO', atoms='O:1 H:3 C:2', thermo=(NASA([200.00, 1000.00], [ 2.79502600E+00, 1.01099472E-02, 1.61750645E-05, -3.10303145E-08, 1.39436139E-11, 1.62944975E+02, 1.23646657E+01]), NASA([1000.00, 6000.00], [ 6.53928338E+00, 7.80238629E-03, -2.76413612E-06, 4.42098906E-10, -2.62954290E-14, -1.18858659E+03, -8.72091393E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='T03/10') species(name='O2CH2CHO', atoms='O:3 H:3 C:2', thermo=(NASA([300.00, 1393.00], [-1.29465843E+00, 4.44936393E-02, -4.26577074E-05, 2.07391950E-08, -3.96828771E-12, -1.18275628E+04, 3.60778797E+01]), NASA([1393.00, 5000.00], [ 1.11807543E+01, 9.14479256E-03, -3.15089833E-06, 4.91944238E-10, -2.86639180E-14, -1.55790331E+04, -2.87892740E+01])), transport=gas_transport(geom='nonlinear', diam=5.428, well_depth=275.049, rot_relax=1.0), note='BOZ_03') species(name='HO2CH2CO', atoms='O:3 H:3 C:2', thermo=(NASA([300.00, 1386.00], [ 2.22681686E+00, 3.56781380E-02, -3.26401909E-05, 1.47651988E-08, -2.64794380E-12, -1.18735095E+04, 1.91581197E+01]), NASA([1386.00, 5000.00], [ 1.04146322E+01, 1.12680116E-02, -5.17494839E-06, 1.00333285E-09, -6.68165911E-14, -1.40955672E+04, -2.27894400E+01])), transport=gas_transport(geom='nonlinear', diam=5.505, well_depth=279.007, dipole=1.3, rot_relax=1.0), note='BOZ_03') species(name='C2H3OH', atoms='O:1 H:4 C:2', thermo=(NASA([300.00, 1410.00], [-1.27972260E-01, 3.38506073E-02, -3.30644935E-05, 1.64858739E-08, -3.19935455E-12, -1.59914544E+04, 2.30438601E+01]), NASA([1410.00, 5000.00], [ 8.32598158E+00, 8.03387281E-03, -2.63928405E-06, 3.98410726E-10, -2.26551155E-14, -1.83221436E+04, -2.02080305E+01])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5), note='2/3/9THERM') species(name='C2H2OH', atoms='O:1 H:3 C:2', thermo=(NASA([300.00, 1401.00], [ 6.41642616E-01, 2.61903633E-02, -2.30385370E-05, 1.02804704E-08, -1.81971416E-12, 1.48276951E+04, 2.06750999E+01]), NASA([1401.00, 5000.00], [ 8.20268447E+00, 5.92989165E-03, -1.99194448E-06, 3.05794341E-10, -1.76114732E-14, 1.24881328E+04, -1.89670436E+01])), transport=gas_transport(geom='nonlinear', diam=4.162, well_depth=224.7, rot_relax=1.0)) species(name='CH2CO', atoms='O:1 H:2 C:2', thermo=(NASA([300.00, 1200.00], [ 2.08399362E+00, 1.79306300E-02, -1.72333790E-05, 9.49134499E-09, -2.19562905E-12, -7.08111699E+03, 1.24809062E+01]), NASA([1200.00, 5000.00], [ 5.35855659E+00, 6.95664745E-03, -2.64815651E-06, 4.65097425E-10, -3.08665860E-14, -7.90853090E+03, -3.99167229E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='SDT18') species(name='HCCO', atoms='O:1 H:1 C:2', thermo=(NASA([200.00, 1000.00], [ 1.87607969E+00, 2.21205418E-02, -3.58869325E-05, 3.05402541E-08, -1.01281069E-11, 2.01633840E+04, 1.36968290E+01]), NASA([1000.00, 6000.00], [ 5.91479333E+00, 3.71408730E-03, -1.30137010E-06, 2.06473345E-10, -1.21476759E-14, 1.93596301E+04, -5.50567269E+00])), transport=gas_transport(geom='nonlinear', diam=2.5, well_depth=150.0, rot_relax=1.0), note='T4/09') species(name='HCCOH', atoms='O:1 H:2 C:2', thermo=(NASA([200.00, 1000.00], [ 2.05541154E+00, 2.52003372E-02, -3.80821654E-05, 3.09890632E-08, -9.89799902E-12, 9.76872113E+03, 1.22271534E+01]), NASA([1000.00, 6000.00], [ 6.37509678E+00, 5.49429011E-03, -1.88136576E-06, 2.93803536E-10, -1.71771901E-14, 8.93277676E+03, -8.24498007E+00])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='T12/09') species(name='CH3CO3H', atoms='O:3 H:4 C:2', thermo=(NASA([300.00, 1391.00], [ 2.24135876E+00, 3.37963514E-02, -2.53887482E-05, 9.67583587E-09, -1.49266157E-12, -4.24677831E+04, 1.70668133E+01]), NASA([1391.00, 5000.00], [ 1.25060485E+01, 9.47789695E-03, -3.30402246E-06, 5.19630793E-10, -3.04233568E-14, -4.59856703E+04, -3.79195947E+01])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='6/26/95THERM') species(name='CH3CO3', atoms='O:3 H:3 C:2', thermo=(NASA([300.00, 1391.00], [ 3.60373432E+00, 2.70080341E-02, -2.08293438E-05, 8.50541104E-09, -1.43846110E-12, -2.34205171E+04, 1.12014914E+01]), NASA([1391.00, 5000.00], [ 1.12522498E+01, 8.33652672E-03, -2.89014530E-06, 4.52781734E-10, -2.64354456E-14, -2.60238584E+04, -2.96370457E+01])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='4/3/0THERM') species(name='CH3CO2', atoms='O:2 H:3 C:2', thermo=(NASA([300.00, 1395.00], [ 1.37440768E+00, 2.49115604E-02, -1.74308894E-05, 6.24799508E-09, -9.09516835E-13, -2.72330150E+04, 1.81405454E+01]), NASA([1395.00, 5000.00], [ 8.54059736E+00, 8.32951214E-03, -2.84722010E-06, 4.41927196E-10, -2.56373394E-14, -2.97290678E+04, -2.03883545E+01])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='2/14/95THERM') species(name='CH3OCH3', atoms='O:1 H:6 C:2', thermo=(NASA([300.00, 1999.00], [ 2.05597390E+00, 2.07019456E-02, -5.00382376E-06, -1.62279885E-09, 6.84330155E-13, -2.35494445E+04, 1.45029944E+01]), NASA([1999.00, 5000.00], [ 6.03232751E+00, 1.56155270E-02, -5.50761030E-06, 8.75666140E-10, -5.17180562E-14, -2.52690354E+04, -8.25885183E+00])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note='2/11/14THERM') species(name='CH3OCH2', atoms='O:1 H:5 C:2', thermo=(NASA([300.00, 1395.00], [ 1.58874948E+00, 2.24414123E-02, -1.19434933E-05, 3.37160213E-09, -4.15077249E-13, -1.37208255E+03, 1.87548958E+01]), NASA([1395.00, 5000.00], [ 6.62621974E+00, 1.22219496E-02, -4.12416696E-06, 6.34127512E-10, -3.65317390E-14, -3.33965890E+03, -8.95305753E+00])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note='2/11/14THERM') species(name='CH3OCH2O2H', atoms='O:3 H:6 C:2', thermo=(NASA([300.00, 1404.00], [ 1.05786981E+00, 4.36787095E-02, -3.46383899E-05, 1.44808830E-08, -2.46100643E-12, -3.68851076E+04, 2.43391936E+01]), NASA([1404.00, 5000.00], [ 1.28159161E+01, 1.34818095E-02, -4.50397729E-06, 6.88229286E-10, -3.94883680E-14, -4.06745921E+04, -3.78047802E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note='2/12/14THERM') species(name='CH3OCH2O2', atoms='O:3 H:5 C:2', thermo=(NASA([300.00, 1441.00], [ 3.39930541E+00, 3.09460407E-02, -1.92548181E-05, 5.76033887E-09, -6.16081571E-13, -2.04433218E+04, 1.39429608E+01]), NASA([1441.00, 5000.00], [ 1.19179361E+01, 1.19412867E-02, -3.93526185E-06, 5.95756132E-10, -3.39597705E-14, -2.34231833E+04, -3.20096863E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note='2/12/14THERM') species(name='CH2OCH2O2H', atoms='O:3 H:5 C:2', thermo=(NASA([300.00, 1418.00], [ 1.62245477E-01, 4.76101093E-02, -4.52046954E-05, 2.18379311E-08, -4.11295947E-12, -1.46498100E+04, 2.98253164E+01]), NASA([1418.00, 5000.00], [ 1.23892901E+01, 1.11758961E-02, -3.59249095E-06, 5.34196366E-10, -3.00536541E-14, -1.80551598E+04, -3.29576862E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note='2/12/14THERM') species(name='O2CH2OCH2O2H', atoms='O:5 H:5 C:2', thermo=(NASA([300.00, 1433.00], [ 2.39977678E+00, 5.39881943E-02, -4.87969524E-05, 2.19792134E-08, -3.86106979E-12, -3.37824638E+04, 2.30683371E+01]), NASA([1433.00, 5000.00], [ 1.77378326E+01, 1.13589899E-02, -3.67382539E-06, 5.49255712E-10, -3.10405899E-14, -3.82903058E+04, -5.66609932E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note='2/12/14ERM') species(name='HO2CH2OCHO', atoms='O:4 H:4 C:2', thermo=(NASA([300.00, 1386.00], [ 1.21909586E+00, 4.28858235E-02, -3.17634222E-05, 1.11542676E-08, -1.49753153E-12, -5.79287926E+04, 2.49759193E+01]), NASA([1386.00, 5000.00], [ 1.57136128E+01, 9.64430166E-03, -3.44136025E-06, 5.49722196E-10, -3.25360322E-14, -6.29409094E+04, -5.29505242E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note='2/12/14THERM') species(name='OCH2OCHO', atoms='O:3 H:3 C:2', thermo=(NASA([300.00, 1523.00], [ 1.89539692E+00, 2.74118545E-02, -1.36476090E-05, 1.26325603E-09, 5.17970476E-13, -4.27879440E+04, 2.02333278E+01]), NASA([1523.00, 5000.00], [ 1.24013200E+01, 7.83738243E-03, -2.82992688E-06, 4.55558739E-10, -2.71061389E-14, -4.68453470E+04, -3.78084549E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note='5/29/14THERM') species(name='HOCH2OCO', atoms='O:3 H:3 C:2', thermo=(NASA([300.00, 1443.00], [ 5.95255071E+00, 8.42196282E-03, 1.36741678E-05, -1.46786275E-08, 3.84143533E-12, -4.44470269E+04, 2.85657217E+00]), NASA([1443.00, 5000.00], [ 1.11498410E+01, 9.34736520E-03, -3.35541548E-06, 5.38037115E-10, -3.19260183E-14, -4.75012119E+04, -2.95983867E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note='5/29/14THERM') species(name='CH3OCH2O', atoms='O:2 H:5 C:2', thermo=(NASA([300.00, 1523.00], [ 5.63414373E+00, 8.92830283E-03, 1.37225633E-05, -1.40497059E-08, 3.54625624E-12, -2.22825214E+04, 1.93588846E+00]), NASA([1523.00, 5000.00], [ 9.81288609E+00, 1.21313106E-02, -4.30285768E-06, 6.84443177E-10, -4.03862658E-14, -2.50760742E+04, -2.51866352E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note='5/15/14THERM') species(name='CH3OCHO', atoms='O:2 H:4 C:2', thermo=(NASA([200.00, 1000.00], [ 5.96757028E+00, -9.38085425E-03, 7.07648417E-05, -8.29932227E-08, 3.13522917E-11, -4.55713267E+04, 7.50341113E-01]), NASA([1000.00, 6000.00], [ 6.33360880E+00, 1.34851485E-02, -4.84305805E-06, 7.81719241E-10, -4.67917447E-14, -4.68316521E+04, -6.91542601E+00])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note='T6/08') species(name='CH3OCO', atoms='O:2 H:3 C:2', thermo=(NASA([300.00, 1601.00], [ 4.16215406E+00, 1.38037511E-02, -3.08486109E-07, -4.56430814E-09, 1.46909632E-12, -2.10130301E+04, 8.64301044E+00]), NASA([1601.00, 5000.00], [ 9.73659803E+00, 7.42432713E-03, -2.65641779E-06, 4.25031143E-10, -2.51824924E-14, -2.36015721E+04, -2.36353471E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note='5/8/3THERM') species(name='CH2OCHO', atoms='O:2 H:3 C:2', thermo=(NASA([300.00, 1442.00], [ 2.31031671E+00, 1.80474065E-02, -2.71519637E-06, -4.60918579E-09, 1.70037078E-12, -2.02910878E+04, 1.71549722E+01]), NASA([1442.00, 5000.00], [ 1.00960096E+01, 7.19887066E-03, -2.59813465E-06, 4.18110812E-10, -2.48723387E-14, -2.36389018E+04, -2.71144175E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note='4/15/8THERM') species(name='C3H8', atoms='H:8 C:3', thermo=(NASA([300.00, 1390.00], [ 2.40878470E-01, 3.39548599E-02, -1.60930874E-05, 2.83480628E-09, 2.78195172E-14, -1.40362853E+04, 2.16500800E+01]), NASA([1390.00, 5000.00], [ 9.15541310E+00, 1.72574139E-02, -5.85614868E-06, 9.04190155E-10, -5.22523772E-14, -1.75762439E+04, -2.77418510E+01])), transport=gas_transport(geom='nonlinear', diam=4.81, well_depth=303.4, rot_relax=1.0), note='8/12/15') species(name='IC3H7', atoms='H:7 C:3', thermo=(NASA([298.00, 1000.00], [-8.97467137E-01, 4.15744022E-02, -4.94778349E-05, 4.56493655E-08, -1.79085437E-11, 9.93950407E+03, 2.92641758E+01]), NASA([1000.00, 6000.00], [ 6.70775549E+00, 1.74048076E-02, -6.07615926E-06, 9.60084351E-10, -5.65656490E-14, 7.55377821E+03, -1.03686516E+01])), transport=gas_transport(geom='nonlinear', diam=4.81, well_depth=303.4, rot_relax=1.0), note='8/12/15') species(name='NC3H7', atoms='H:7 C:3', thermo=(NASA([298.00, 1000.00], [-2.20120865E+00, 5.29641653E-02, -7.23640506E-05, 6.36996940E-08, -2.29332581E-11, 1.15130744E+04, 3.43669174E+01]), NASA([1000.00, 6000.00], [ 7.48614243E+00, 1.65769478E-02, -5.74876481E-06, 9.04103694E-10, -5.30867231E-14, 8.93710008E+03, -1.42595379E+01])), transport=gas_transport(geom='nonlinear', diam=4.81, well_depth=303.4, rot_relax=1.0), note='8/12/15') species(name='NC3H7O2H', atoms='O:2 H:8 C:3', thermo=(NASA([300.00, 1392.00], [ 1.35815897E+00, 4.56683952E-02, -2.91646368E-05, 9.41701313E-09, -1.22337394E-12, -2.41528416E+04, 2.23322825E+01]), NASA([1392.00, 5000.00], [ 1.42246236E+01, 1.74340964E-02, -5.97063522E-06, 9.27753851E-10, -5.38585168E-14, -2.88159737E+04, -4.74357865E+01])), transport=gas_transport(geom='nonlinear', diam=4.997, well_depth=481.5, dipole=1.7, rot_relax=1.0), note='8/12/15') species(name='NC3H7O2', atoms='O:2 H:7 C:3', thermo=(NASA([300.00, 1390.00], [ 2.13311681E+00, 3.96692045E-02, -2.37570127E-05, 6.96020417E-09, -7.82576856E-13, -7.46687112E+03, 1.92444565E+01]), NASA([1390.00, 5000.00], [ 1.32753283E+01, 1.61303126E-02, -5.52348308E-06, 8.58197168E-10, -4.98172586E-14, -1.16032968E+04, -4.15091215E+01])), transport=gas_transport(geom='nonlinear', diam=4.997, well_depth=481.5, dipole=1.7, rot_relax=1.0), note='8/12/15') species(name='IC3H7O2H', atoms='O:2 H:8 C:3', thermo=(NASA([300.00, 1405.00], [ 1.77384705E+00, 4.75813498E-02, -3.43745304E-05, 1.31405381E-08, -2.06922904E-12, -2.63458844E+04, 1.77669753E+01]), NASA([1405.00, 5000.00], [ 1.44896107E+01, 1.68268026E-02, -5.67601391E-06, 8.72850837E-10, -5.02993991E-14, -3.06478491E+04, -5.01352281E+01])), transport=gas_transport(geom='nonlinear', diam=5.036, well_depth=459.5, dipole=1.7, rot_relax=1.0), note='8/12/15') species(name='IC3H7O2', atoms='O:2 H:7 C:3', thermo=(NASA([300.00, 1407.00], [ 2.58517502E+00, 4.16107259E-02, -2.92193877E-05, 1.08614807E-08, -1.66312005E-12, -9.67013161E+03, 1.44731300E+01]), NASA([1407.00, 5000.00], [ 1.35268120E+01, 1.54306581E-02, -5.17464218E-06, 7.92548669E-10, -4.55415379E-14, -1.33946348E+04, -4.40461451E+01])), transport=gas_transport(geom='nonlinear', diam=5.036, well_depth=459.5, dipole=1.7, rot_relax=1.0), note='8/12/15') species(name='NC3H7O', atoms='O:1 H:7 C:3', thermo=(NASA([300.00, 1386.00], [ 2.57486880E+00, 3.07100600E-02, -1.20048836E-05, 3.40807108E-12, 7.25275283E-13, -6.20913350E+03, 1.45966401E+01]), NASA([1386.00, 5000.00], [ 1.15279177E+01, 1.53775991E-02, -5.23946272E-06, 8.11382512E-10, -4.69927603E-14, -9.85099867E+03, -3.54233008E+01])), transport=gas_transport(geom='nonlinear', diam=4.997, well_depth=481.5, dipole=1.7, rot_relax=1.0), note='8/12/15') species(name='IC3H7O', atoms='O:1 H:7 C:3', thermo=(NASA([300.00, 1527.00], [ 2.36108410E+00, 3.45650027E-02, -1.94579631E-05, 4.71536901E-09, -2.64704937E-13, -8.28791395E+03, 1.33112436E+01]), NASA([1527.00, 5000.00], [ 1.19648494E+01, 1.42943974E-02, -4.71413211E-06, 7.14027066E-10, -4.07161162E-14, -1.17519389E+04, -3.88860959E+01])), transport=gas_transport(geom='nonlinear', diam=5.036, well_depth=459.5, dipole=1.7, rot_relax=1.0), note='8/12/15') species(name='C3H6OOH1-2', atoms='O:2 H:7 C:3', thermo=(NASA([300.00, 1387.00], [ 2.83631132E+00, 3.88229894E-02, -2.47944364E-05, 7.85644898E-09, -9.58634300E-13, -1.26002528E+03, 1.72549973E+01]), NASA([1387.00, 5000.00], [ 1.38088686E+01, 1.43845650E-02, -4.74440961E-06, 7.19308280E-10, -4.10654123E-14, -5.14352831E+03, -4.20210765E+01])), transport=gas_transport(geom='nonlinear', diam=4.662, well_depth=435.2, dipole=2.7, rot_relax=1.0), note='9/1/12') species(name='C3H6OOH1-3', atoms='O:2 H:7 C:3', thermo=(NASA([300.00, 1401.00], [ 1.74271107E+00, 4.53733504E-02, -3.57580373E-05, 1.48540053E-08, -2.49981756E-12, 2.32580844E+02, 2.20973041E+01]), NASA([1401.00, 5000.00], [ 1.39130757E+01, 1.40218463E-02, -4.55921149E-06, 6.84182417E-10, -3.87696213E-14, -3.65650518E+03, -4.21532559E+01])), transport=gas_transport(geom='nonlinear', diam=4.662, well_depth=435.2, dipole=2.7, rot_relax=1.0), note='9/1/12') species(name='C3H6OOH2-1', atoms='O:2 H:7 C:3', thermo=(NASA([300.00, 1393.00], [ 2.38465746E+00, 4.42928555E-02, -3.50977087E-05, 1.53695144E-08, -2.81167824E-12, -1.80979612E+03, 1.69923285E+01]), NASA([1393.00, 5000.00], [ 1.36645362E+01, 1.54329764E-02, -5.29285952E-06, 8.23001262E-10, -4.77931121E-14, -5.58295862E+03, -4.28758364E+01])), transport=gas_transport(geom='nonlinear', diam=4.662, well_depth=435.2, dipole=2.7, rot_relax=1.0), note='9/1/12') species(name='C3H6OOH1-2O2', atoms='O:4 H:7 C:3', thermo=(NASA([300.00, 1404.00], [ 3.99085043E+00, 5.31865338E-02, -4.28597948E-05, 1.77187019E-08, -2.92768695E-12, -2.02143526E+04, 1.34150719E+01]), NASA([1404.00, 5000.00], [ 1.91044980E+01, 1.44076100E-02, -4.72127814E-06, 7.12631642E-10, -4.05578490E-14, -2.50270510E+04, -6.63747978E+01])), transport=gas_transport(geom='nonlinear', diam=4.662, well_depth=435.2, dipole=2.7, rot_relax=1.0), note='9/1/12') species(name='C3H6OOH1-3O2', atoms='O:4 H:7 C:3', thermo=(NASA([300.00, 1416.00], [ 5.56933350E+00, 4.68523421E-02, -3.58917784E-05, 1.43314525E-08, -2.29776083E-12, -1.86065694E+04, 7.18655005E+00]), NASA([1416.00, 5000.00], [ 1.81661664E+01, 1.47644887E-02, -4.74842743E-06, 7.06972467E-10, -3.98305587E-14, -2.26256376E+04, -5.93719393E+01])), transport=gas_transport(geom='nonlinear', diam=4.662, well_depth=435.2, dipole=2.7, rot_relax=1.0), note='9/1/12') species(name='C3H6OOH2-1O2', atoms='O:4 H:7 C:3', thermo=(NASA([300.00, 1404.00], [ 3.99085043E+00, 5.31865338E-02, -4.28597948E-05, 1.77187019E-08, -2.92768695E-12, -2.02143526E+04, 1.34150719E+01]), NASA([1404.00, 5000.00], [ 1.91044980E+01, 1.44076100E-02, -4.72127814E-06, 7.12631642E-10, -4.05578490E-14, -2.50270510E+04, -6.63747978E+01])), transport=gas_transport(geom='nonlinear', diam=4.662, well_depth=435.2, dipole=2.7, rot_relax=1.0), note='9/1/12') species(name='C3KET12', atoms='O:3 H:6 C:3', thermo=(NASA([300.00, 1385.00], [ 1.03882879E+00, 5.34180080E-02, -4.47684141E-05, 1.94651680E-08, -3.45055244E-12, -3.70308881E+04, 2.56511209E+01]), NASA([1385.00, 5000.00], [ 1.70187760E+01, 1.32097361E-02, -4.67054741E-06, 7.41411770E-10, -4.36869787E-14, -4.23572589E+04, -5.92615939E+01])), transport=gas_transport(geom='nonlinear', diam=5.009, well_depth=464.2, dipole=2.6, rot_relax=1.0), note='10/17/12') species(name='C3KET13', atoms='O:3 H:6 C:3', thermo=(NASA([300.00, 1508.00], [ 4.74956819E+00, 3.14080991E-02, -6.83838427E-06, -5.67123901E-09, 2.27686972E-12, -3.51924570E+04, 9.83753744E+00]), NASA([1508.00, 5000.00], [ 1.73612692E+01, 1.32330813E-02, -4.75332110E-06, 7.62529227E-10, -4.52613717E-14, -4.06248060E+04, -6.17768199E+01])), transport=gas_transport(geom='nonlinear', diam=5.009, well_depth=464.2, dipole=2.6, rot_relax=1.0), note='10/17/12') species(name='C3H51-2,3OOH', atoms='O:4 H:7 C:3', thermo=(NASA([300.00, 1386.00], [ 2.55619708E+00, 6.13504487E-02, -5.23205391E-05, 2.28208029E-08, -4.02231508E-12, -1.31353414E+04, 2.21043799E+01]), NASA([1386.00, 5000.00], [ 2.12378169E+01, 1.39519596E-02, -4.94539222E-06, 7.86381389E-10, -4.63925564E-14, -1.92864584E+04, -7.69636561E+01])), transport=gas_transport(geom='nonlinear', diam=5.716, well_depth=549.655), note='8/26/3THRM') species(name='C3H52-1,3OOH', atoms='O:4 H:7 C:3', thermo=(NASA([300.00, 1379.00], [ 4.12253742E+00, 5.19553611E-02, -3.83733727E-05, 1.45851637E-08, -2.29820536E-12, -1.22759164E+04, 1.48367359E+01]), NASA([1379.00, 5000.00], [ 2.02817964E+01, 1.48155431E-02, -5.25503386E-06, 8.35963453E-10, -4.93308915E-14, -1.80085066E+04, -7.22688262E+01])), transport=gas_transport(geom='nonlinear', diam=5.716, well_depth=549.655), note='8/26/3THRM') species(name='C3H5O1-2OOH-3', atoms='O:3 H:6 C:3', thermo=(NASA([300.00, 1432.00], [-3.25001215E+00, 6.65787151E-02, -6.18859778E-05, 2.84638649E-08, -5.08511634E-12, -2.22371240E+04, 4.30381280E+01]), NASA([1432.00, 5000.00], [ 1.57042382E+01, 1.30255692E-02, -4.23544254E-06, 6.35555595E-10, -3.60110207E-14, -2.77269333E+04, -5.51895464E+01])), transport=gas_transport(geom='nonlinear', diam=5.009, well_depth=464.2, dipole=2.6, rot_relax=1.0), note='10/13THER') species(name='C3H5O1-3OOH-2', atoms='O:3 H:6 C:3', thermo=(NASA([300.00, 1434.00], [-4.43959178E+00, 7.16532928E-02, -7.15032351E-05, 3.51737842E-08, -6.63682938E-12, -2.27250412E+04, 4.56394038E+01]), NASA([1434.00, 5000.00], [ 1.44493479E+01, 1.36372560E-02, -4.25836513E-06, 6.20006211E-10, -3.43451580E-14, -2.77372360E+04, -5.06099103E+01])), transport=gas_transport(geom='nonlinear', diam=5.009, well_depth=464.2, dipole=2.6, rot_relax=1.0), note='10/13THER') species(name='C3H6O1-2', atoms='O:1 H:6 C:3', thermo=(NASA([200.00, 1000.00], [ 3.42806676E+00, 6.25176642E-03, 6.13196311E-05, -8.60387185E-08, 3.51371393E-11, -1.28446646E+04, 1.04244994E+01]), NASA([1000.00, 6000.00], [ 8.01491079E+00, 1.73919953E-02, -6.26027968E-06, 1.01188256E-09, -6.06239111E-14, -1.51980838E+04, -1.88279964E+01])), transport=gas_transport(geom='nonlinear', diam=4.968, well_depth=403.6, dipole=2.0, rot_relax=1.0), note='A01/05') species(name='C3H6O1-3', atoms='O:1 H:6 C:3', thermo=(NASA([200.00, 1000.00], [ 5.15283752E+00, -1.86401716E-02, 1.29980652E-04, -1.58629974E-07, 6.20668783E-11, -1.13243512E+04, 4.73561224E+00]), NASA([1000.00, 6000.00], [ 6.80716906E+00, 1.88824545E-02, -6.79082475E-06, 1.09713919E-09, -6.57154952E-14, -1.36547629E+04, -1.35382154E+01])), transport=gas_transport(geom='nonlinear', diam=4.968, well_depth=403.6, dipole=2.0, rot_relax=1.0), note='A11/04') species(name='C3H6', atoms='H:6 C:3', thermo=(NASA([298.00, 1000.00], [-1.54606737E+00, 4.36553128E-02, -5.61392417E-05, 4.98421927E-08, -1.84798923E-11, 2.07056233E+03, 2.99232495E+01]), NASA([1000.00, 6000.00], [ 6.59032304E+00, 1.52592866E-02, -5.30369441E-06, 8.35510888E-10, -4.91215549E-14, -2.47481113E+02, -1.15748238E+01])), transport=gas_transport(geom='nonlinear', diam=4.14, well_depth=307.8, rot_relax=1.0), note='8/12/15') species(name='C3H5-A', atoms='H:5 C:3', thermo=(NASA([298.00, 1000.00], [-3.32899442E+00, 5.38423469E-02, -7.65500752E-05, 6.35512285E-08, -2.14283003E-11, 2.03420628E+04, 3.68038362E+01]), NASA([1000.00, 6000.00], [ 7.37604097E+00, 1.23449782E-02, -4.26463882E-06, 6.69045835E-10, -3.92202554E-14, 1.77332960E+04, -1.61758204E+01])), transport=gas_transport(geom='nonlinear', diam=4.22, well_depth=316.0, rot_relax=1.0), note='8/12/15') species(name='C3H5-S', atoms='H:5 C:3', thermo=(NASA([300.00, 1390.00], [ 1.61793372E+00, 2.44803904E-02, -1.41856503E-05, 4.16402233E-09, -4.90904795E-13, 3.04291037E+04, 1.66341443E+01]), NASA([1390.00, 5000.00], [ 7.95954498E+00, 1.11163183E-02, -3.75197834E-06, 5.77246260E-10, -3.32768957E-14, 2.80567891E+04, -1.79800372E+01])), transport=gas_transport(geom='nonlinear', diam=4.22, well_depth=316.0, rot_relax=1.0), note='8/12/15') species(name='C3H5-T', atoms='H:5 C:3', thermo=(NASA([300.00, 1376.00], [ 2.29256998E+00, 1.98527646E-02, -6.42635654E-06, -5.90016395E-10, 5.05491095E-13, 2.85773377E+04, 1.39407124E+01]), NASA([1376.00, 5000.00], [ 7.69949212E+00, 1.17803985E-02, -4.07791749E-06, 6.38119222E-10, -3.72229675E-14, 2.61747145E+04, -1.68305890E+01])), transport=gas_transport(geom='nonlinear', diam=4.22, well_depth=316.0, rot_relax=1.0), note='8/12/15') species(name='CC3H6', atoms='H:6 C:3', thermo=(NASA([200.00, 1000.00], [ 2.83278674E+00, -5.21028618E-03, 9.29583210E-05, -1.22753194E-07, 4.99191366E-11, 5.19520048E+03, 1.08306333E+01]), NASA([1000.00, 6000.00], [ 6.21663437E+00, 1.65393591E-02, -5.90075838E-06, 9.48095199E-10, -5.65661522E-14, 2.95937491E+03, -1.36041009E+01])), transport=gas_transport(geom='nonlinear', diam=4.14, well_depth=307.8, rot_relax=1.0)) species(name='C3H5O', atoms='O:1 H:5 C:3', thermo=(NASA([300.00, 1402.00], [ 8.24068673E-01, 3.46749909E-02, -2.51786795E-05, 9.56781953E-09, -1.48085302E-12, 1.04203725E+04, 2.28283070E+01]), NASA([1402.00, 5000.00], [ 1.02638186E+01, 1.17609932E-02, -3.89837957E-06, 5.92650815E-10, -3.38867417E-14, 7.25938472E+03, -2.75108651E+01])), transport=gas_transport(geom='nonlinear', diam=4.82, well_depth=411.0, rot_relax=1.0), note='KPS12') species(name='CH2CHOCH2', atoms='O:1 H:5 C:3', thermo=(NASA([300.00, 1384.00], [ 1.15350351E+00, 3.51253596E-02, -2.50071619E-05, 9.00715632E-09, -1.32376643E-12, 1.08300872E+04, 2.10606652E+01]), NASA([1384.00, 5000.00], [ 1.20076931E+01, 1.05055204E-02, -3.69920541E-06, 5.85629983E-10, -3.44431587E-14, 6.97311613E+03, -3.75189859E+01])), transport=gas_transport(geom='nonlinear', diam=4.82, well_depth=411.0, rot_relax=1.0), note='8/8/15') species(name='CH3CHCHO', atoms='O:1 H:5 C:3', thermo=(NASA([300.00, 1424.00], [ 1.47166733E+00, 2.69251618E-02, -1.00248013E-05, -1.13421435E-09, 1.03416658E-12, -4.04142023E+03, 1.88722472E+01]), NASA([1424.00, 5000.00], [ 1.06781476E+01, 1.12805711E-02, -3.89010759E-06, 6.07617268E-10, -3.54120848E-14, -7.73234209E+03, -3.24971238E+01])), transport=gas_transport(geom='nonlinear', diam=4.687, well_depth=387.86)) species(name='AC4H7OOH', atoms='O:2 H:8 C:4', thermo=(NASA([300.00, 1395.00], [ 1.33470633E+00, 5.27831440E-02, -3.58861360E-05, 1.32495013E-08, -2.06619289E-12, -8.87891782E+03, 2.43857336E+01]), NASA([1395.00, 5000.00], [ 1.47661443E+01, 2.12235231E-02, -7.09403390E-06, 1.08423759E-09, -6.22145708E-14, -1.35617411E+04, -4.77449138E+01])), transport=gas_transport(geom='nonlinear', diam=5.741, well_depth=330.435, rot_relax=1.0), note='6/17/13THERM') species(name='C3H6OH1-2', atoms='O:1 H:7 C:3', thermo=(NASA([300.00, 1395.00], [ 5.05207596E-01, 3.63869988E-02, -2.15530901E-05, 6.45584786E-09, -7.71267046E-13, -9.26980840E+03, 2.79804349E+01]), NASA([1395.00, 5000.00], [ 1.00338281E+01, 1.60227373E-02, -5.41658448E-06, 8.34191172E-10, -4.81215988E-14, -1.27912397E+04, -2.39034395E+01])), transport=gas_transport(geom='nonlinear', diam=4.82, well_depth=487.9, rot_relax=1.0), note='9/1/12') species(name='CH3CHCO', atoms='O:1 H:4 C:3', thermo=(NASA([300.00, 1400.00], [ 1.48380119E+00, 3.22203013E-02, -2.70250033E-05, 1.20499164E-08, -2.18365931E-12, -1.15276540E+04, 1.71552068E+01]), NASA([1400.00, 5000.00], [ 1.00219123E+01, 9.56966300E-03, -3.26221644E-06, 5.05231706E-10, -2.92593257E-14, -1.42482738E+04, -2.77829973E+01])), transport=gas_transport(geom='nonlinear', diam=4.12, well_depth=443.2, rot_relax=1.0), note='03/03/95THERM') species(name='AC3H5OOH', atoms='O:2 H:6 C:3', thermo=(NASA([298.00, 1000.00], [ 3.18124993E+00, 4.35233041E-02, -5.16277353E-05, 4.32011427E-08, -1.57714983E-11, -7.63521503E+03, 1.21725683E+01]), NASA([1000.00, 6000.00], [ 1.20838649E+01, 1.47946591E-02, -5.13212591E-06, 8.07504999E-10, -4.74394983E-14, -1.02184463E+04, -3.36434791E+01])), transport=gas_transport(geom='nonlinear', diam=4.997, well_depth=481.5, dipole=1.7, rot_relax=1.0), note='GOLDSMITH') species(name='C3H6OH2-1', atoms='O:1 H:7 C:3', thermo=(NASA([300.00, 1392.00], [ 1.09670360E+00, 3.80727565E-02, -2.75022497E-05, 1.07477493E-08, -1.74895773E-12, -1.40764487E+04, 2.22475799E+01]), NASA([1392.00, 5000.00], [ 1.12222277E+01, 1.36444398E-02, -4.51406709E-06, 7.10523275E-10, -4.22690392E-14, -1.75350136E+04, -3.18911926E+01])), transport=gas_transport(geom='nonlinear', diam=4.82, well_depth=487.9, rot_relax=1.0), note='8/9/4THERM') species(name='HOC3H6O2', atoms='O:3 H:7 C:3', thermo=(NASA([300.00, 1407.00], [ 2.84960487E+00, 4.77244552E-02, -3.60392974E-05, 1.43479922E-08, -2.33507634E-12, -2.82106103E+04, 1.76478537E+01]), NASA([1407.00, 5000.00], [ 1.56948113E+01, 1.57703692E-02, -5.30501726E-06, 8.14307835E-10, -4.68666193E-14, -3.24540840E+04, -5.06084117E+01])), transport=gas_transport(geom='nonlinear', diam=4.82, well_depth=487.9, rot_relax=1.0), note='9/1/12') species(name='SC3H5OH', atoms='O:1 H:6 C:3', thermo=(NASA([300.00, 1404.00], [-3.53977226E-02, 4.34969453E-02, -3.74479918E-05, 1.70906074E-08, -3.13775054E-12, -2.02502608E+04, 2.41528201E+01]), NASA([1404.00, 5000.00], [ 1.11222064E+01, 1.27745410E-02, -4.25315532E-06, 6.48216484E-10, -3.71190850E-14, -2.36690795E+04, -3.41335182E+01])), transport=gas_transport(geom='nonlinear', diam=5.45, well_depth=304.276, rot_relax=1.0), note='2/3/9') species(name='IC3H5OH', atoms='O:1 H:6 C:3', thermo=(NASA([300.00, 1374.00], [ 1.58376391E+00, 3.16215366E-02, -1.73664942E-05, 4.18927663E-09, -2.79899620E-13, -2.12643496E+04, 1.88313766E+01]), NASA([1374.00, 5000.00], [ 1.07381025E+01, 1.31698194E-02, -4.41529622E-06, 6.77009837E-10, -3.89608901E-14, -2.47298321E+04, -3.13634050E+01])), transport=gas_transport(geom='nonlinear', diam=5.036, well_depth=459.5, dipole=1.7, rot_relax=1.0), note='8/1/95THERM') species(name='C3H5OH', atoms='O:1 H:6 C:3', thermo=(NASA([200.00, 1000.00], [ 3.15011905E+00, 1.28538274E-02, 4.28438434E-05, -6.67818707E-08, 2.80408237E-11, -1.66413668E+04, 1.35066359E+01]), NASA([1000.00, 6000.00], [ 8.72477114E+00, 1.63942712E-02, -5.90852993E-06, 9.53262253E-10, -5.70318010E-14, -1.90496618E+04, -1.97198674E+01])), transport=gas_transport(geom='nonlinear', diam=4.997, well_depth=481.5, dipole=1.7, rot_relax=1.0), note='T06/10') species(name='CH2CCH2OH', atoms='O:1 H:5 C:3', thermo=(NASA([300.00, 1372.00], [ 2.88422544E+00, 2.42428071E-02, -1.14152268E-05, 1.71775334E-09, 1.42177454E-13, 1.17935615E+04, 1.52102335E+01]), NASA([1372.00, 5000.00], [ 9.70702027E+00, 1.13972660E-02, -3.77993962E-06, 5.75209277E-10, -3.29229125E-14, 9.13212884E+03, -2.25012933E+01])), transport=gas_transport(geom='nonlinear', diam=4.997, well_depth=481.5, dipole=1.7, rot_relax=1.0), note='9/8/95THERM') species(name='C3H4-P', atoms='H:4 C:3', thermo=(NASA([200.00, 1000.00], [ 2.68038690E+00, 1.57996510E-02, 2.50705960E-06, -1.36576230E-08, 6.61542850E-12, 2.08023740E+04, 9.87693510E+00]), NASA([1000.00, 6000.00], [ 6.02524000E+00, 1.13365420E-02, -4.02233910E-06, 6.43760630E-10, -3.82996350E-14, 1.96209420E+04, -8.60437850E+00])), transport=gas_transport(geom='linear', diam=4.29, well_depth=324.8, rot_relax=1.0), note='T2/90') species(name='C3H4-A', atoms='H:4 C:3', thermo=(NASA([200.00, 1000.00], [ 2.61304450E+00, 1.21225750E-02, 1.85398800E-05, -3.45251490E-08, 1.53350790E-11, 2.15415670E+04, 1.02261390E+01]), NASA([1000.00, 6000.00], [ 6.31687220E+00, 1.11337280E-02, -3.96293780E-06, 6.35642380E-10, -3.78755400E-14, 2.01174950E+04, -1.09957660E+01])), transport=gas_transport(geom='linear', diam=4.29, well_depth=324.8, rot_relax=1.0), note='L8/89') species(name='C3H3', atoms='H:3 C:3', thermo=(NASA([200.00, 1000.00], [ 1.35110873E+00, 3.27411291E-02, -4.73827407E-05, 3.76310220E-08, -1.18541128E-11, 4.07679941E+04, 1.52058598E+01]), NASA([1000.00, 6000.00], [ 7.14221719E+00, 7.61902211E-03, -2.67460030E-06, 4.24914904E-10, -2.51475443E-14, 3.95709594E+04, -1.25848690E+01])), transport=gas_transport(geom='linear', diam=4.29, well_depth=324.8, rot_relax=1.0), note='T7/11') species(name='CC3H4', atoms='H:4 C:3', thermo=(NASA([300.00, 1000.00], [-2.46210470E-02, 2.31972150E-02, -1.84743570E-06, -1.59275930E-08, 8.68461550E-12, 3.23341370E+04, 2.27297620E+01]), NASA([1000.00, 5000.00], [ 6.69999310E+00, 1.03573720E-02, -3.45511670E-06, 5.06529490E-10, -2.66822760E-14, 3.01990510E+04, -1.33787700E+01])), transport=gas_transport(geom='linear', diam=4.76, well_depth=252.0, rot_relax=1.0), note='T12/81') species(name='C3H2', atoms='H:2 C:3', thermo=(NASA([200.00, 1000.00], [ 2.43417332E+00, 1.73013063E-02, -1.18294047E-05, 1.02756396E-09, 1.62626314E-12, 7.69074892E+04, 1.21012230E+01]), NASA([1000.00, 6000.00], [ 6.67324762E+00, 5.57728845E-03, -1.99180164E-06, 3.20289156E-10, -1.91216272E-14, 7.57571184E+04, -9.72894405E+00])), transport=gas_transport(geom='nonlinear', diam=4.1, well_depth=209.0, rot_relax=1.0), note='T12/00') species(name='H2CCC(S)', atoms='H:2 C:3', thermo=(NASA([200.00, 1500.00], [ 3.72297260E+00, 9.25898540E-03, -2.30061910E-06, -1.02008080E-09, 4.53743570E-13, 6.48772890E+04, 5.68659360E+00]), NASA([1500.00, 5000.00], [ 6.48887620E+00, 5.31127890E-03, -1.78094900E-06, 2.72526420E-10, -1.56195900E-14, 6.36618640E+04, -1.00642830E+01])), transport=gas_transport(geom='nonlinear', diam=3.721, well_depth=265.3, rot_relax=1.0), note='0') species(name='C3H2(S)', atoms='H:2 C:3', thermo=(NASA([200.00, 900.00], [ 5.29764820E+00, 1.69874660E-02, -2.42665170E-05, 1.86536810E-08, -5.57630010E-12, 6.72404660E+04, -3.75400410E+00]), NASA([900.00, 5000.00], [ 7.76425700E+00, 4.71127740E-03, -1.61706370E-06, 2.54724060E-10, -1.50385720E-14, 6.68496720E+04, -1.50985490E+01])), transport=gas_transport(geom='nonlinear', diam=4.1, well_depth=209.0, rot_relax=1.0), note='0') species(name='C3H2C', atoms='H:2 C:3', thermo=(NASA([200.00, 1500.00], [ 1.12958880E+00, 1.72874010E-02, -1.13668230E-05, 3.45692960E-09, -3.66159510E-13, 5.84190800E+04, 1.73314480E+01]), NASA([1500.00, 5000.00], [ 6.56326800E+00, 5.23632560E-03, -1.75448300E-06, 2.68661060E-10, -1.54285090E-14, 5.65146180E+04, -1.20006070E+01])), transport=gas_transport(geom='linear', diam=4.368, well_depth=290.616, rot_relax=1.0), note='0') species(name='PC3H4OH-2', atoms='O:1 H:5 C:3', thermo=(NASA([300.00, 1403.00], [ 1.42757363E+00, 3.64825569E-02, -3.18007132E-05, 1.46914605E-08, -2.72331227E-12, 7.80342663E+03, 1.85890339E+01]), NASA([1403.00, 5000.00], [ 1.07164095E+01, 1.06066461E-02, -3.51374060E-06, 5.33713932E-10, -3.04901511E-14, 4.98486803E+03, -2.98329329E+01])), transport=gas_transport(geom='nonlinear', diam=5.377, well_depth=300.783, rot_relax=1.0), note='4/2/13THERM') species(name='SC3H4OH', atoms='O:1 H:5 C:3', thermo=(NASA([300.00, 1407.00], [ 1.72870561E+00, 4.41015870E-02, -4.72013860E-05, 2.52073596E-08, -5.13375710E-12, 2.22720503E+03, 1.43928257E+01]), NASA([1407.00, 5000.00], [ 1.20968484E+01, 9.43976596E-03, -3.10773897E-06, 4.69609188E-10, -2.67165710E-14, -3.85854894E+02, -3.76795997E+01])), transport=gas_transport(geom='nonlinear', diam=5.345, well_depth=298.893, rot_relax=1.0), note='3/28/13') species(name='C3H3O', atoms='O:1 H:3 C:3', thermo=(NASA([298.15, 1000.00], [ 8.75023836E-01, 3.51184068E-02, -3.89901356E-05, 2.40255750E-08, -6.10883631E-12, 3.20427921E+04, 2.04717253E+01]), NASA([1000.00, 2000.00], [ 4.19355696E+00, 1.95625103E-02, -1.22336450E-05, 3.90615061E-09, -5.08539231E-13, 3.14931737E+04, 5.03216224E+00])), transport=gas_transport(geom='nonlinear', diam=5.055, well_depth=301.263, rot_relax=1.0), note='2/17/14CZHOU') species(name='C3H3O2H', atoms='O:2 H:4 C:3', thermo=(NASA([300.00, 1385.00], [ 1.09787313E+00, 4.22717882E-02, -3.83969355E-05, 1.77405069E-08, -3.27674312E-12, 1.03592314E+04, 2.30651783E+01]), NASA([1385.00, 5000.00], [ 1.38152174E+01, 8.62174763E-03, -3.06710006E-06, 4.88874247E-10, -2.88888385E-14, 6.29182941E+03, -4.39151257E+01])), transport=gas_transport(geom='nonlinear', diam=5.31, well_depth=301.658, rot_relax=1.0), note='1/31/13') species(name='C2HCHO', atoms='O:1 H:2 C:3', thermo=(NASA([300.00, 2012.00], [ 4.20776611E+00, 1.34382727E-02, -5.15442099E-06, -2.24570818E-11, 2.74111284E-13, 1.02117375E+04, 5.43871873E+00]), NASA([2012.00, 5000.00], [ 7.99952054E+00, 7.07825497E-03, -2.63086819E-06, 4.33073185E-10, -2.62003284E-14, 8.71863156E+03, -1.57226237E+01])), transport=gas_transport(geom='nonlinear', diam=4.884, well_depth=343.033, rot_relax=1.0), note='1/31/13') species(name='C2H5CHO', atoms='O:1 H:6 C:3', thermo=(NASA([300.00, 1449.00], [ 2.18895588E+00, 2.58289987E-02, -6.04170058E-06, -3.70702654E-09, 1.57131095E-12, -2.42671146E+04, 1.61496330E+01]), NASA([1449.00, 5000.00], [ 1.06224453E+01, 1.35569132E-02, -4.60754771E-06, 7.12755462E-10, -4.12631683E-14, -2.78692266E+04, -3.16628752E+01])), transport=gas_transport(geom='nonlinear', diam=4.662, well_depth=435.2, dipole=2.7, rot_relax=1.0), note='8/12/15') species(name='C2H5CO', atoms='O:1 H:5 C:3', thermo=(NASA([200.00, 1000.00], [ 6.25722402E+00, -9.17612184E-03, 7.61190493E-05, -9.05514997E-08, 3.46198215E-11, -5.91616484E+03, 2.23330599E+00]), NASA([1000.00, 6000.00], [ 6.52325448E+00, 1.54211952E-02, -5.50898157E-06, 8.85889862E-10, -5.28846399E-14, -7.19631634E+03, -5.19862218E+00])), transport=gas_transport(geom='nonlinear', diam=4.82, well_depth=424.6, rot_relax=1.0), note='A10/04') species(name='CH2CH2CHO', atoms='O:1 H:5 C:3', thermo=(NASA([300.00, 1437.00], [ 2.55799036E+00, 2.23391941E-02, -4.89741478E-06, -3.58874384E-09, 1.47175030E-12, 4.53127696E+02, 1.67016285E+01]), NASA([1437.00, 5000.00], [ 1.00673122E+01, 1.14971005E-02, -3.90137798E-06, 6.03029101E-10, -3.48958224E-14, -2.75080876E+03, -2.58818404E+01])), transport=gas_transport(geom='nonlinear', diam=4.82, well_depth=424.6, rot_relax=1.0)) species(name='C2H3CHO', atoms='O:1 H:4 C:3', thermo=(NASA([300.00, 1398.00], [ 7.33844455E-01, 3.17482671E-02, -2.29599468E-05, 8.42104232E-09, -1.23613478E-12, -9.38473548E+03, 2.10308851E+01]), NASA([1398.00, 5000.00], [ 9.99155394E+00, 9.82348001E-03, -3.31203088E-06, 5.09524422E-10, -2.93821890E-14, -1.25303509E+04, -2.85168883E+01])), transport=gas_transport(geom='nonlinear', diam=4.958, well_depth=428.8, dipole=2.9, rot_relax=1.0), note='KPS12') species(name='C2H3CO', atoms='O:1 H:3 C:3', thermo=(NASA([300.00, 1395.00], [ 1.65335195E+00, 2.57402596E-02, -1.89009911E-05, 7.29174972E-09, -1.16083226E-12, 1.02020654E+04, 1.78705872E+01]), NASA([1395.00, 5000.00], [ 8.86032735E+00, 8.48985205E-03, -2.90350080E-06, 4.50763986E-10, -2.61524281E-14, 7.73489171E+03, -2.06978792E+01])), transport=gas_transport(geom='nonlinear', diam=4.12, well_depth=443.2, rot_relax=1.0), note='KPS12') species(name='CH3COCH3', atoms='O:1 H:6 C:3', thermo=(NASA([300.00, 1394.00], [ 2.20008426E+00, 2.74019559E-02, -1.31342003E-05, 2.57150371E-09, -6.21509091E-14, -2.79933966E+04, 1.55883508E+01]), NASA([1394.00, 5000.00], [ 8.87619308E+00, 1.45700263E-02, -4.84823280E-06, 7.38614777E-10, -4.22831194E-14, -3.06046242E+04, -2.12730484E+01])), transport=gas_transport(geom='nonlinear', diam=4.86, well_depth=435.5, rot_relax=1.0), note='8/12/15') species(name='CH3COCH2', atoms='O:1 H:5 C:3', thermo=(NASA([300.00, 1387.00], [ 1.13381826E+00, 3.25095045E-02, -2.10424651E-05, 6.64421151E-09, -8.12618901E-13, -6.04868361E+03, 2.17158655E+01]), NASA([1387.00, 5000.00], [ 1.09524298E+01, 1.11458668E-02, -3.86262877E-06, 6.05088857E-10, -3.53293362E-14, -9.60833727E+03, -3.15622776E+01])), transport=gas_transport(geom='nonlinear', diam=4.86, well_depth=435.5, rot_relax=1.0), note='2/14/13THERM') species(name='CH3COCH2O2', atoms='O:3 H:5 C:3', thermo=(NASA([300.00, 1397.00], [ 1.19378141E+00, 4.98027161E-02, -4.17999508E-05, 1.74527607E-08, -2.88198761E-12, -1.93244224E+04, 2.67877493E+01]), NASA([1397.00, 5000.00], [ 1.65756401E+01, 1.06465489E-02, -3.61368681E-06, 5.59053564E-10, -3.23832271E-14, -2.42541401E+04, -5.45304899E+01])), transport=gas_transport(geom='nonlinear', diam=5.429, well_depth=502.115), note='2/14/13THERM') species(name='CH3COCH2O', atoms='O:2 H:5 C:3', thermo=(NASA([300.00, 2002.00], [ 5.85960137E+00, 1.78954926E-02, 7.41506398E-07, -5.40032753E-09, 1.47393197E-12, -1.90714739E+04, 2.70987883E+00]), NASA([2002.00, 5000.00], [ 9.84061707E+00, 1.59181106E-02, -5.85164644E-06, 9.56160073E-10, -5.75477263E-14, -2.11214823E+04, -2.12330791E+01])), transport=gas_transport(geom='nonlinear', diam=5.086, well_depth=447.639), note='2/8/13THERM') species(name='C3KET21', atoms='O:3 H:6 C:3', thermo=(NASA([300.00, 1394.00], [-8.74352903E-01, 6.12501498E-02, -5.51474542E-05, 2.48491014E-08, -4.42613472E-12, -3.58060819E+04, 3.59306224E+01]), NASA([1394.00, 5000.00], [ 1.75768076E+01, 1.20311704E-02, -4.11633942E-06, 6.40149366E-10, -3.72127562E-14, -4.15502347E+04, -6.09097100E+01])), transport=gas_transport(geom='nonlinear', diam=5.009, well_depth=464.2, dipole=2.6, rot_relax=1.0), note='2/14/13THERM') species(name='C4H10', atoms='H:10 C:4', thermo=(NASA([300.00, 1392.00], [-9.20862487E-02, 4.69703816E-02, -2.54761945E-05, 6.35894738E-09, -5.16005946E-13, -1.69556758E+04, 2.49101571E+01]), NASA([1392.00, 5000.00], [ 1.24923813E+01, 2.15951935E-02, -7.34277611E-06, 1.13529859E-09, -6.56730149E-14, -2.17598985E+04, -4.41546866E+01])), transport=gas_transport(geom='nonlinear', diam=5.206, well_depth=350.9, rot_relax=1.0), note='8/12/15') species(name='PC4H9', atoms='H:9 C:4', thermo=(NASA([300.00, 1393.00], [ 4.09644702E-01, 4.29511341E-02, -2.36582809E-05, 6.15744917E-09, -5.64300671E-13, 7.74319150E+03, 2.55312526E+01]), NASA([1393.00, 5000.00], [ 1.18547949E+01, 1.96962095E-02, -6.71054229E-06, 1.03891144E-09, -6.01513573E-14, 3.38182243E+03, -3.72343446E+01])), transport=gas_transport(geom='nonlinear', diam=5.24, well_depth=352.0, rot_relax=1.0), note='8/12/15') species(name='SC4H9', atoms='H:9 C:4', thermo=(NASA([300.00, 1682.00], [ 9.42662332E-01, 3.77414530E-02, -1.58911963E-05, 1.75489317E-09, 2.89725750E-13, 6.20542636E+03, 2.42126605E+01]), NASA([1682.00, 5000.00], [ 9.25139144E+00, 2.24301385E-02, -7.82648592E-06, 1.23559460E-09, -7.26249864E-14, 3.11148804E+03, -2.16080436E+01])), transport=gas_transport(geom='nonlinear', diam=5.24, well_depth=352.0, rot_relax=1.0), note='8/12/15') species(name='PC4H9O', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1396.00], [ 1.84659093E+00, 4.61054365E-02, -2.44856516E-05, 5.11293268E-09, -1.07538298E-13, -9.09206746E+03, 1.95237441E+01]), NASA([1396.00, 5000.00], [ 1.53371588E+01, 1.92789649E-02, -6.56856538E-06, 1.01724003E-09, -5.89183466E-14, -1.41958782E+04, -5.45071855E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='SC4H9O', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1411.00], [ 2.01772535E+00, 4.70083969E-02, -2.74726645E-05, 7.36290028E-09, -6.30414237E-13, -1.11892176E+04, 1.74371746E+01]), NASA([1411.00, 5000.00], [ 1.52130012E+01, 1.90029969E-02, -6.39004701E-06, 9.80774402E-10, -5.64493733E-14, -1.59888805E+04, -5.43195369E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='PC4H9O2', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1391.00], [ 1.80541406E+00, 5.26493060E-02, -3.30870383E-05, 1.04593484E-08, -1.32305701E-12, -1.03866773E+04, 2.24829685E+01]), NASA([1391.00, 5000.00], [ 1.66120049E+01, 2.04752336E-02, -7.01415262E-06, 1.09010510E-09, -6.32913959E-14, -1.57901735E+04, -5.79272276E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0), note='8/12/15') species(name='SC4H9O2', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1403.00], [ 2.27751066E+00, 5.44334651E-02, -3.82988187E-05, 1.42447767E-08, -2.18864515E-12, -1.25909100E+04, 1.83237264E+01]), NASA([1403.00, 5000.00], [ 1.68209433E+01, 1.98834074E-02, -6.71755569E-06, 1.03411636E-09, -5.96371075E-14, -1.75815350E+04, -5.95731156E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='PC4H9O2H', atoms='O:2 H:10 C:4', thermo=(NASA([300.00, 1393.00], [ 1.04177717E+00, 5.85996659E-02, -3.84212378E-05, 1.28728231E-08, -1.75491358E-12, -2.70744200E+04, 2.55179528E+01]), NASA([1393.00, 5000.00], [ 1.75610913E+01, 2.17832847E-02, -7.46366287E-06, 1.16012068E-09, -6.73630029E-14, -3.30036118E+04, -6.38547212E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0), note='8/12/15') species(name='SC4H9O2H', atoms='O:2 H:10 C:4', thermo=(NASA([300.00, 1402.00], [ 1.44010868E+00, 6.05300206E-02, -4.36262678E-05, 1.66226146E-08, -2.61556930E-12, -2.92631492E+04, 2.17354113E+01]), NASA([1402.00, 5000.00], [ 1.78075939E+01, 2.12546017E-02, -7.20960281E-06, 1.11291271E-09, -6.43060022E-14, -3.48455718E+04, -6.58011470E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H8OOH1-2', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1389.00], [ 2.91878364E+00, 4.86143951E-02, -2.81342168E-05, 7.64456491E-09, -7.32889491E-13, -3.94464787E+03, 1.89326241E+01]), NASA([1389.00, 5000.00], [ 1.67810269E+01, 1.99677597E-02, -6.85257220E-06, 1.06628911E-09, -6.19616154E-14, -9.14762760E+03, -5.68667893E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H8OOH1-3', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1396.00], [ 2.46292502E+00, 4.70131194E-02, -2.42145198E-05, 4.65407810E-09, 1.62198662E-14, -3.95787917E+03, 2.24569578E+01]), NASA([1396.00, 5000.00], [ 1.61247782E+01, 2.02420980E-02, -6.88631475E-06, 1.06534945E-09, -6.16599545E-14, -9.16802012E+03, -5.26575415E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H8OOH1-4', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1393.00], [ 1.35984095E+00, 5.52812385E-02, -3.75640846E-05, 1.32624209E-08, -1.93623296E-12, -2.34455867E+03, 2.63197893E+01]), NASA([1393.00, 5000.00], [ 1.69217927E+01, 1.99305696E-02, -6.85727522E-06, 1.06879474E-09, -6.21774931E-14, -7.87920857E+03, -5.76630146E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H8OOH2-1', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1404.00], [ 2.32205003E+00, 5.55032280E-02, -3.97237996E-05, 1.47353739E-08, -2.22481777E-12, -4.67331585E+03, 1.98332327E+01]), NASA([1404.00, 5000.00], [ 1.77648250E+01, 1.87777052E-02, -6.36410476E-06, 9.81958228E-10, -5.67252066E-14, -9.93851667E+03, -6.28169590E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H8OOH2-3', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1403.00], [ 3.30289851E+00, 5.08231524E-02, -3.39615358E-05, 1.17622237E-08, -1.66012808E-12, -6.13671017E+03, 1.51726178E+01]), NASA([1403.00, 5000.00], [ 1.70353922E+01, 1.92729887E-02, -6.50684653E-06, 1.00126173E-09, -5.77270961E-14, -1.09437234E+04, -5.87403112E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H8OOH2-4', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1403.00], [ 1.82672511E+00, 5.69912331E-02, -4.24389492E-05, 1.67119278E-08, -2.70635765E-12, -4.54629884E+03, 2.22051948E+01]), NASA([1403.00, 5000.00], [ 1.72354039E+01, 1.91946365E-02, -6.49946502E-06, 1.00210964E-09, -5.78559962E-14, -9.71158144E+03, -5.98986150E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H8O1-2', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1463.00], [-4.29657099E+00, 6.75906816E-02, -5.89614134E-05, 2.59401158E-08, -4.45926746E-12, -1.48799944E+04, 4.47755567E+01]), NASA([1463.00, 5000.00], [ 1.41886108E+01, 1.63162740E-02, -5.16581368E-06, 7.60173986E-10, -4.24548403E-14, -2.02839382E+04, -5.12817914E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H8O1-3', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1447.00], [-5.37284363E+00, 6.62224444E-02, -5.35318273E-05, 2.19451842E-08, -3.54479816E-12, -1.54144887E+04, 4.98345472E+01]), NASA([1447.00, 5000.00], [ 1.32076917E+01, 1.77467973E-02, -5.69933762E-06, 8.47771212E-10, -4.77345874E-14, -2.11717546E+04, -4.78386420E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H8O1-4', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1484.00], [-7.78117916E+00, 6.98405060E-02, -5.45315920E-05, 2.13029617E-08, -3.24666872E-12, -2.28996340E+04, 6.17620955E+01]), NASA([1484.00, 5000.00], [ 1.22763349E+01, 1.89105920E-02, -6.09113637E-06, 9.08066245E-10, -5.12149503E-14, -2.92260872E+04, -4.41235671E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H8O2-3', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1403.00], [-4.48183187E+00, 6.89313360E-02, -6.15371646E-05, 2.73743747E-08, -4.85890996E-12, -1.68924193E+04, 4.38882874E+01]), NASA([1403.00, 5000.00], [ 1.06341771E+01, 2.41442268E-02, -1.13123977E-05, 2.25480711E-09, -1.54043041E-13, -2.10383343E+04, -3.36763636E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H8OOH1-2O2', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1400.00], [ 3.02241018E+00, 6.53862812E-02, -4.89645658E-05, 1.90437784E-08, -3.02309317E-12, -2.25805572E+04, 2.05729328E+01]), NASA([1400.00, 5000.00], [ 2.15734750E+01, 2.04528589E-02, -6.99497777E-06, 1.08597818E-09, -6.30071127E-14, -2.88428166E+04, -7.84560716E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H8OOH1-3O2', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1400.00], [ 3.02241018E+00, 6.53862812E-02, -4.89645658E-05, 1.90437784E-08, -3.02309317E-12, -2.25805572E+04, 2.05729328E+01]), NASA([1400.00, 5000.00], [ 2.15734750E+01, 2.04528589E-02, -6.99497777E-06, 1.08597818E-09, -6.30071127E-14, -2.88428166E+04, -7.84560716E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H8OOH1-4O2', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1387.00], [ 2.91974455E+00, 6.34948347E-02, -4.29699499E-05, 1.42283155E-08, -1.84506244E-12, -2.04867301E+04, 2.26279495E+01]), NASA([1387.00, 5000.00], [ 2.26393370E+01, 1.98017374E-02, -6.92349554E-06, 1.09100182E-09, -6.39617643E-14, -2.75442161E+04, -8.40747892E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H8OOH2-1O2', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1400.00], [ 3.02241018E+00, 6.53862812E-02, -4.89645658E-05, 1.90437784E-08, -3.02309317E-12, -2.25805572E+04, 2.05729328E+01]), NASA([1400.00, 5000.00], [ 2.15734750E+01, 2.04528589E-02, -6.99497777E-06, 1.08597818E-09, -6.30071127E-14, -2.88428166E+04, -7.84560716E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H8OOH2-3O2', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1408.00], [ 3.34683971E+00, 6.67468082E-02, -5.25088611E-05, 2.14288389E-08, -3.53381793E-12, -2.47340662E+04, 1.73189003E+01]), NASA([1408.00, 5000.00], [ 2.19463055E+01, 1.97307584E-02, -6.65765380E-06, 1.02424556E-09, -5.90486257E-14, -3.07772334E+04, -8.12053531E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H8OOH2-4O2', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1400.00], [ 3.02241018E+00, 6.53862812E-02, -4.89645658E-05, 1.90437784E-08, -3.02309317E-12, -2.25805572E+04, 2.05729328E+01]), NASA([1400.00, 5000.00], [ 2.15734750E+01, 2.04528589E-02, -6.99497777E-06, 1.08597818E-09, -6.30071127E-14, -2.88428166E+04, -7.84560716E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H71-2,4OOH', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1398.00], [ 2.99387028E+00, 6.52913914E-02, -4.87958562E-05, 1.88107554E-08, -2.95256716E-12, -1.46021097E+04, 2.27763716E+01]), NASA([1398.00, 5000.00], [ 2.18629952E+01, 1.99359398E-02, -6.85103949E-06, 1.06712096E-09, -6.20561893E-14, -2.10042547E+04, -7.80706874E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H72-1,3OOH', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1395.00], [ 3.85542428E+00, 6.05523559E-02, -4.18122063E-05, 1.46680029E-08, -2.07881996E-12, -1.60359412E+04, 1.87734959E+01]), NASA([1395.00, 5000.00], [ 2.14626449E+01, 2.02946207E-02, -6.97889021E-06, 1.08750673E-09, -6.32605387E-14, -2.22196721E+04, -7.60671568E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H72-1,4OOH', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1387.00], [ 3.41714555E+00, 5.89885977E-02, -3.76843121E-05, 1.18450422E-08, -1.46347291E-12, -1.38437952E+04, 2.27094787E+01]), NASA([1387.00, 5000.00], [ 2.10228668E+01, 2.10127561E-02, -7.30349553E-06, 1.14623341E-09, -6.70076491E-14, -2.02908167E+04, -7.29927491E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H71-2,3OOH', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1406.00], [ 3.30790561E+00, 6.66513240E-02, -5.21744859E-05, 2.10434152E-08, -3.42495389E-12, -1.67536738E+04, 1.95806784E+01]), NASA([1406.00, 5000.00], [ 2.22828679E+01, 1.92253507E-02, -6.52860872E-06, 1.00881573E-09, -5.83408336E-14, -2.29719991E+04, -8.11231836E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H7O1-3OOH-4', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1418.00], [-5.40949665E+00, 8.05102667E-02, -6.64646030E-05, 2.73711905E-08, -4.44856733E-12, -2.53005240E+04, 5.56327196E+01]), NASA([1418.00, 5000.00], [ 1.87250111E+01, 1.88463312E-02, -6.40165949E-06, 9.89754621E-10, -5.72727585E-14, -3.29825730E+04, -7.18225468E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='C4H7O1-3OOH-2', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1425.00], [-4.68244067E+00, 8.03419743E-02, -6.67264700E-05, 2.74081300E-08, -4.41623778E-12, -2.75307409E+04, 5.04193128E+01]), NASA([1425.00, 5000.00], [ 1.97110479E+01, 1.79060432E-02, -6.05724664E-06, 9.34110479E-10, -5.39628469E-14, -3.52532541E+04, -7.83129016E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='C4H7O1-2OOH-4', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1417.00], [-3.06056578E+00, 7.52777235E-02, -6.16382083E-05, 2.51520765E-08, -4.05109146E-12, -2.49310387E+04, 4.48871201E+01]), NASA([1417.00, 5000.00], [ 1.96187267E+01, 1.77382423E-02, -6.03563743E-06, 9.34268374E-10, -5.41073277E-14, -3.21917914E+04, -7.50295988E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='C4H7O1-4OOH-2', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1470.00], [-5.17426936E+00, 7.89225917E-02, -6.62654132E-05, 2.77698767E-08, -4.54377840E-12, -3.53780833E+04, 5.35508489E+01]), NASA([1470.00, 5000.00], [ 1.74906412E+01, 1.87794733E-02, -6.05491558E-06, 9.03185679E-10, -5.09571870E-14, -4.22716632E+04, -6.51860330E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='C4H7O1-2OOH-3', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1435.00], [-9.44964311E-01, 7.31026695E-02, -6.71227799E-05, 3.12252290E-08, -5.67206759E-12, -2.74510619E+04, 3.25427282E+01]), NASA([1435.00, 5000.00], [ 1.83476383E+01, 1.72627711E-02, -5.53440131E-06, 8.21396496E-10, -4.61479654E-14, -3.29223599E+04, -6.69919656E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='C4H7O2-3OOH-1', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1424.00], [-3.04171082E+00, 7.75254740E-02, -6.55776743E-05, 2.74944445E-08, -4.52476822E-12, -2.70343494E+04, 4.33136810E+01]), NASA([1424.00, 5000.00], [ 2.03028185E+01, 1.69331534E-02, -5.71128715E-06, 8.79005552E-10, -5.07088176E-14, -3.43451470E+04, -7.95919117E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='C4H72-1OOH', atoms='O:2 H:8 C:4', thermo=(NASA([300.00, 1381.00], [ 1.29755275E+00, 5.59252255E-02, -4.08890003E-05, 1.54880526E-08, -2.42412478E-12, -1.16046928E+04, 2.43621382E+01]), NASA([1381.00, 5000.00], [ 1.80122740E+01, 1.70340943E-02, -5.89884086E-06, 9.23962123E-10, -5.39539803E-14, -1.74585465E+04, -6.55209757E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='NC4KET12', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1389.00], [-7.24231793E-01, 7.26648886E-02, -6.04779190E-05, 2.54348857E-08, -4.30152907E-12, -3.72936909E+04, 3.56276963E+01]), NASA([1389.00, 5000.00], [ 2.17577434E+01, 1.64473301E-02, -5.79961988E-06, 9.19149624E-10, -5.41037382E-14, -4.47115295E+04, -8.37725285E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='NC4KET13', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1411.00], [ 3.31775682E+00, 5.28482064E-02, -3.43211665E-05, 1.04562704E-08, -1.12796519E-12, -3.94868388E+04, 1.58443308E+01]), NASA([1411.00, 5000.00], [ 1.93085398E+01, 1.73455091E-02, -5.85046818E-06, 9.00297947E-10, -5.19274609E-14, -4.51023813E+04, -7.04869509E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='NC4KET14', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1385.00], [ 2.92378737E+00, 5.07578011E-02, -2.88360718E-05, 6.64649914E-09, -2.83907499E-13, -3.72946444E+04, 1.96328202E+01]), NASA([1385.00, 5000.00], [ 1.89231898E+01, 1.82270124E-02, -6.27434124E-06, 9.78729382E-10, -5.69844333E-14, -4.32508875E+04, -6.78717188E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='NC4KET21', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1389.00], [-3.88449068E-01, 6.92735051E-02, -5.58731127E-05, 2.25791086E-08, -3.63900158E-12, -3.86875801E+04, 3.52948090E+01]), NASA([1389.00, 5000.00], [ 2.10786402E+01, 1.61788162E-02, -5.53076294E-06, 8.59641186E-10, -4.99535144E-14, -4.57563821E+04, -7.88014765E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='NC4KET23', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1411.00], [ 3.56926969E+00, 5.20285891E-02, -3.64134216E-05, 1.32007682E-08, -1.93576774E-12, -4.30650503E+04, 1.48669401E+01]), NASA([1411.00, 5000.00], [ 1.76877593E+01, 1.84820224E-02, -6.18384585E-06, 9.45792334E-10, -5.42981801E-14, -4.78594254E+04, -6.06681612E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='NC4KET24', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1394.00], [ 3.12062686E+00, 5.01343936E-02, -3.10194950E-05, 9.36512355E-09, -1.07548923E-12, -4.08644270E+04, 1.96071994E+01]), NASA([1394.00, 5000.00], [ 1.74146206E+01, 1.92744267E-02, -6.57971403E-06, 1.02023879E-09, -5.91418353E-14, -4.60663138E+04, -5.80320911E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='C4H71-3OOH', atoms='O:2 H:8 C:4', thermo=(NASA([300.00, 1392.00], [-1.50977396E+00, 6.85369305E-02, -5.75193633E-05, 2.43179107E-08, -4.09788488E-12, -1.18018961E+04, 3.50420113E+01]), NASA([1392.00, 5000.00], [ 1.92985494E+01, 1.54534427E-02, -5.25460431E-06, 8.13772446E-10, -4.71689947E-14, -1.85003480E+04, -7.49926639E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H71-3,4OOH', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1400.00], [ 2.56890026E+00, 6.71962184E-02, -5.16999792E-05, 2.05770379E-08, -3.32914310E-12, -1.45125600E+04, 2.46332539E+01]), NASA([1400.00, 5000.00], [ 2.18394783E+01, 1.98802807E-02, -6.81505369E-06, 1.05975117E-09, -6.15560073E-14, -2.09468667E+04, -7.79984909E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H72-3,4OOH', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1395.00], [ 3.85542428E+00, 6.05523559E-02, -4.18122063E-05, 1.46680029E-08, -2.07881996E-12, -1.60359412E+04, 1.87734959E+01]), NASA([1395.00, 5000.00], [ 2.14626449E+01, 2.02946207E-02, -6.97889021E-06, 1.08750673E-09, -6.32605387E-14, -2.22196721E+04, -7.60671568E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='HO2CH2CHO', atoms='O:3 H:4 C:2', thermo=(NASA([300.00, 1391.00], [-1.32768631E+00, 5.21618601E-02, -4.97327645E-05, 2.31272366E-08, -4.20787867E-12, -2.90608844E+04, 3.61860491E+01]), NASA([1391.00, 5000.00], [ 1.51554685E+01, 7.57240000E-03, -2.72693024E-06, 4.38217189E-10, -2.60434287E-14, -3.41419680E+04, -5.01255068E+01])), transport=gas_transport(geom='nonlinear', diam=5.428, well_depth=275.049, rot_relax=1.0), note='9/8/14') species(name='IC4H10', atoms='H:10 C:4', thermo=(NASA([300.00, 1397.00], [-1.07413829E+00, 5.24618320E-02, -3.42407949E-05, 1.18817533E-08, -1.73238254E-12, -1.79218932E+04, 2.74851665E+01]), NASA([1397.00, 5000.00], [ 1.26422737E+01, 2.14133551E-02, -7.26711536E-06, 1.12207226E-09, -6.48434177E-14, -2.28293782E+04, -4.66059659E+01])), transport=gas_transport(geom='nonlinear', diam=5.208, well_depth=335.7, dipole=0.1, rot_relax=1.0), note='8/12/15') species(name='IC4H9', atoms='H:9 C:4', thermo=(NASA([300.00, 1397.00], [ 1.20802408E-01, 4.73187324E-02, -3.16440251E-05, 1.14229699E-08, -1.74784642E-12, 6.84032915E+03, 2.44291032E+01]), NASA([1397.00, 5000.00], [ 1.23261837E+01, 1.92057770E-02, -6.52063623E-06, 1.00704497E-09, -5.82038734E-14, 2.50995714E+03, -4.13478742E+01])), transport=gas_transport(geom='nonlinear', diam=5.24, well_depth=352.0, rot_relax=1.0), note='8/12/15') species(name='TC4H9', atoms='H:9 C:4', thermo=(NASA([300.00, 1380.00], [ 1.05841769E+00, 3.41133739E-02, -9.03156779E-06, -2.95313136E-09, 1.41436845E-12, 4.22699258E+03, 2.23965051E+01]), NASA([1380.00, 5000.00], [ 1.02682832E+01, 2.09965262E-02, -7.14945754E-06, 1.10648358E-09, -6.40498314E-14, 1.57542675E+02, -3.00960941E+01])), transport=gas_transport(geom='nonlinear', diam=5.24, well_depth=352.0, rot_relax=1.0), note='8/12/15') species(name='TC4H9O', atoms='O:1 H:9 C:4', thermo=(NASA([200.00, 1000.00], [ 2.77057100E+00, 2.68033175E-02, 4.12718360E-05, -7.22054739E-08, 3.02642276E-11, -1.27079262E+04, 1.21532856E+01]), NASA([1000.00, 6000.00], [ 1.27371509E+01, 2.33707342E-02, -8.50516678E-06, 1.38519973E-09, -8.34398061E-14, -1.66940150E+04, -4.53156321E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0), note='T08/04') species(name='IC4H9O', atoms='O:1 H:9 C:4', thermo=(NASA([200.00, 1000.00], [ 3.80297372E+00, 1.56874209E-02, 6.81105412E-05, -9.83346774E-08, 3.95261902E-11, -1.00832243E+04, 9.78963305E+00]), NASA([1000.00, 6000.00], [ 1.16309708E+01, 2.47981574E-02, -9.01550536E-06, 1.46714720E-09, -8.83214518E-14, -1.37854612E+04, -3.81956151E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0), note='A08/04') species(name='IC4H8O', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1394.00], [-5.02573822E+00, 7.51340960E-02, -6.88668822E-05, 3.12223247E-08, -5.60128818E-12, -3.07481413E+04, 2.96284295E+01]), NASA([1394.00, 5000.00], [ 1.40433578E+01, 2.05733637E-02, -9.09519220E-06, 1.73417298E-09, -1.14908544E-13, -3.62275308E+04, -6.90009668E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='9/1/12') species(name='IC3H7CHO', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1391.00], [-2.73021382E-01, 4.89696307E-02, -3.12770049E-05, 1.00052945E-08, -1.27512074E-12, -2.76054737E+04, 2.83451139E+01]), NASA([1391.00, 5000.00], [ 1.37501656E+01, 1.83126722E-02, -6.28572629E-06, 9.78250756E-10, -5.68538653E-14, -3.26936771E+04, -4.77270548E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='2/22/96THERM') species(name='IC3H7CO', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1390.00], [ 5.03452639E-01, 4.41607510E-02, -2.82139091E-05, 8.93548675E-09, -1.11327422E-12, -9.07755468E+03, 2.61991461E+01]), NASA([1390.00, 5000.00], [ 1.33305736E+01, 1.61873930E-02, -5.56711402E-06, 8.67575951E-10, -5.04696549E-14, -1.37307001E+04, -4.33958746E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='2/22/96THERM') species(name='IC3H6CHO', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1390.00], [ 5.21481767E-01, 4.43114357E-02, -2.86617314E-05, 9.30319894E-09, -1.20761563E-12, -2.99677086E+03, 2.68182130E+01]), NASA([1390.00, 5000.00], [ 1.33102250E+01, 1.62097959E-02, -5.57575891E-06, 8.69003718E-10, -5.05554202E-14, -7.62177931E+03, -4.25050854E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='2/22/96THERM') species(name='TC3H6CHO', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1389.00], [ 1.87052762E+00, 4.14869677E-02, -2.66815701E-05, 9.01531610E-09, -1.27870633E-12, -8.97730744E+03, 1.66174178E+01]), NASA([1389.00, 5000.00], [ 1.31013047E+01, 1.66391865E-02, -5.68457623E-06, 8.81808351E-10, -5.11290161E-14, -1.30638647E+04, -4.42705813E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='2/22/96THERM') species(name='IC3H5CHO', atoms='O:1 H:6 C:4', thermo=(NASA([300.00, 1396.00], [ 1.09372823E+00, 4.43315368E-02, -3.41918451E-05, 1.39369607E-08, -2.33791460E-12, -1.56745978E+04, 1.94458467E+01]), NASA([1396.00, 5000.00], [ 1.33892118E+01, 1.39115420E-02, -4.75820958E-06, 7.38736618E-10, -4.28606559E-14, -1.97917448E+04, -4.60146004E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='TC3H6O2CHO', atoms='O:3 H:7 C:4', thermo=(NASA([300.00, 1386.00], [ 2.17883383E+00, 5.41595832E-02, -3.83435886E-05, 1.38308104E-08, -2.04190147E-12, -2.27394154E+04, 2.00751264E+01]), NASA([1386.00, 5000.00], [ 1.85534443E+01, 1.68774389E-02, -5.90752965E-06, 9.31518085E-10, -5.46345187E-14, -2.85447191E+04, -6.82486667E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='8/2/95THERM') species(name='IC3H5O2HCHO', atoms='O:3 H:7 C:4', thermo=(NASA([300.00, 1387.00], [ 2.05984770E+00, 5.82331716E-02, -4.37672100E-05, 1.63249918E-08, -2.43462051E-12, -1.63496250E+04, 2.13687921E+01]), NASA([1387.00, 5000.00], [ 2.06288832E+01, 1.48625539E-02, -5.25305276E-06, 8.33772951E-10, -4.91277401E-14, -2.27589076E+04, -7.82962888E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='8/2/95THERM') species(name='TC3H6O2HCO', atoms='O:3 H:7 C:4', thermo=(NASA([300.00, 1387.00], [ 2.03864428E+00, 5.80421003E-02, -4.32123528E-05, 1.58792094E-08, -2.32209543E-12, -2.24284673E+04, 2.03680990E+01]), NASA([1387.00, 5000.00], [ 2.06472678E+01, 1.48526500E-02, -5.25104875E-06, 8.33619219E-10, -4.91256069E-14, -2.88719869E+04, -7.95951389E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='8/2/95THERM') species(name='TC3H6OCHO', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1394.00], [ 3.70830259E-01, 5.38475661E-02, -3.82477565E-05, 1.32882237E-08, -1.79228730E-12, -2.18391262E+04, 2.58142112E+01]), NASA([1394.00, 5000.00], [ 1.70371287E+01, 1.54400645E-02, -5.28332886E-06, 8.21085347E-10, -4.76898429E-14, -2.75871941E+04, -6.37271230E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='8/25/95THERM') species(name='IC3H6CO', atoms='O:1 H:6 C:4', thermo=(NASA([300.00, 1397.00], [ 2.28039055E+00, 4.17016989E-02, -3.25089661E-05, 1.37243419E-08, -2.40573132E-12, -1.63939712E+04, 1.38187714E+01]), NASA([1397.00, 5000.00], [ 1.32548232E+01, 1.40142787E-02, -4.78910215E-06, 7.42924342E-10, -4.30737566E-14, -2.00529779E+04, -4.44810221E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='03/03/95THERM') species(name='IC3H5CO', atoms='O:1 H:5 C:4', thermo=(NASA([300.00, 1396.00], [ 1.87306990E+00, 3.95188508E-02, -3.11404053E-05, 1.28844447E-08, -2.18165308E-12, 2.85270691E+03, 1.68774016E+01]), NASA([1396.00, 5000.00], [ 1.29634401E+01, 1.17954996E-02, -4.04361488E-06, 6.28771516E-10, -3.65209867E-14, -8.26519462E+02, -4.20562575E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='IC3H4CHO-A', atoms='O:1 H:5 C:4', thermo=(NASA([300.00, 1392.00], [ 7.64345054E-01, 4.45242412E-02, -3.61033720E-05, 1.48295287E-08, -2.43809290E-12, 2.44732544E+03, 2.08541848E+01]), NASA([1392.00, 5000.00], [ 1.41736959E+01, 1.09161978E-02, -3.69020878E-06, 5.69228087E-10, -3.29023246E-14, -1.92867979E+03, -5.02663740E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='SC4H7OH-I', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1395.00], [ 2.70103499E+00, 4.17950180E-02, -2.67860575E-05, 9.38191037E-09, -1.41171285E-12, -2.73561190E+04, 1.35316306E+01]), NASA([1395.00, 5000.00], [ 1.30299481E+01, 1.83782479E-02, -6.18529878E-06, 9.49578099E-10, -5.46526348E-14, -3.10723026E+04, -4.22891828E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='L2/00') species(name='IC4H9O2', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1432.00], [ 1.77219624E+00, 5.34032789E-02, -3.31041810E-05, 9.24465657E-09, -8.01706642E-13, -1.17768774E+04, 2.09581481E+01]), NASA([1432.00, 5000.00], [ 1.78793870E+01, 1.82474607E-02, -6.01252193E-06, 9.11106794E-10, -5.20018932E-14, -1.74569774E+04, -6.61552973E+01])), transport=gas_transport(geom='nonlinear', diam=5.43, well_depth=502.252), note='9/1/12') species(name='TC4H9O2', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1380.00], [ 2.63892371E+00, 5.44717499E-02, -3.75504698E-05, 1.40479250E-08, -2.27968600E-12, -1.47598933E+04, 1.40325533E+01]), NASA([1380.00, 5000.00], [ 1.80863238E+01, 1.99282971E-02, -6.98287309E-06, 1.10171726E-09, -6.46381057E-14, -2.04420664E+04, -6.97533212E+01])), transport=gas_transport(geom='nonlinear', diam=5.43, well_depth=502.252), note='9/1/12') species(name='IC4H8O2H-I', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1414.00], [ 1.86432620E-01, 6.26430177E-02, -4.83690886E-05, 1.88657148E-08, -2.91189385E-12, -3.59086611E+03, 2.97635367E+01]), NASA([1414.00, 5000.00], [ 1.83915486E+01, 1.73042831E-02, -5.66841018E-06, 8.55414265E-10, -4.86781778E-14, -9.48569748E+03, -6.67673286E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0), note='9/1/12') species(name='IC4H8O2H-T', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1413.00], [ 3.84374544E+00, 4.36800978E-02, -2.07599526E-05, 2.51709167E-09, 5.41306513E-13, -6.50766215E+03, 1.34244877E+01]), NASA([1413.00, 5000.00], [ 1.69753885E+01, 1.85198010E-02, -6.09075415E-06, 9.21673609E-10, -5.25502501E-14, -1.14812757E+04, -5.88259039E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0), note='9/1/12') species(name='TC4H8O2H-I', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1379.00], [ 3.54378349E+00, 5.25201369E-02, -3.69898493E-05, 1.44634925E-08, -2.47536050E-12, -6.98183185E+03, 1.27623539E+01]), NASA([1379.00, 5000.00], [ 1.81415374E+01, 1.94699499E-02, -6.82750014E-06, 1.07773311E-09, -6.32519099E-14, -1.23570939E+04, -6.63491602E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0), note='9/1/12') species(name='CC4H8O', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1431.00], [-6.56746688E+00, 7.87298554E-02, -7.33065478E-05, 3.40602701E-08, -6.15674656E-12, -2.71582518E+04, 3.80875851E+01]), NASA([1431.00, 5000.00], [ 1.51841776E+01, 1.64656666E-02, -5.33483091E-06, 7.98149768E-10, -4.51160381E-14, -3.33923434E+04, -7.43746988E+01])), transport=gas_transport(geom='nonlinear', diam=5.063, well_depth=444.197), note='9/1/12') species(name='IC4H8OOH-IO2', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1367.00], [ 4.23354857E+00, 5.63088857E-02, -3.15672522E-05, 7.79536931E-09, -6.21665008E-13, -2.22782534E+04, 1.52623111E+01]), NASA([1367.00, 5000.00], [ 2.24664901E+01, 2.09351287E-02, -7.44324128E-06, 1.18589255E-09, -7.00546897E-14, -2.94495457E+04, -8.54241451E+01])), transport=gas_transport(geom='nonlinear', diam=6.009, well_depth=600.078), note='9/1/12') species(name='IC4H8OOH-TO2', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1385.00], [ 3.36413530E+00, 6.93742776E-02, -5.70416393E-05, 2.46040165E-08, -4.32848680E-12, -2.51137558E+04, 1.65767339E+01]), NASA([1385.00, 5000.00], [ 2.32464612E+01, 1.88384513E-02, -6.40938087E-06, 9.92649459E-10, -5.75275879E-14, -3.16533132E+04, -8.88301710E+01])), transport=gas_transport(geom='nonlinear', diam=6.009, well_depth=600.078), note='9/1/12') species(name='TC4H8OOH-IO2', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1385.00], [ 3.36413530E+00, 6.93742776E-02, -5.70416393E-05, 2.46040165E-08, -4.32848680E-12, -2.51137558E+04, 1.65767339E+01]), NASA([1385.00, 5000.00], [ 2.32464612E+01, 1.88384513E-02, -6.40938087E-06, 9.92649459E-10, -5.75275879E-14, -3.16533132E+04, -8.88301710E+01])), transport=gas_transport(geom='nonlinear', diam=6.009, well_depth=600.078), note='9/1/12') species(name='IC4KETII', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1387.00], [ 1.15501614E+00, 6.10622345E-02, -4.49711323E-05, 1.70514654E-08, -2.65948602E-12, -3.82747956E+04, 2.69612235E+01]), NASA([1387.00, 5000.00], [ 1.95143059E+01, 1.82377395E-02, -6.38908606E-06, 1.00801571E-09, -5.91440350E-14, -4.46884836E+04, -7.17167584E+01])), transport=gas_transport(geom='nonlinear', diam=5.716, well_depth=549.655), note='7/19/0THERM') species(name='IC4KETIT', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1388.00], [ 1.14243741E+00, 6.33840797E-02, -4.73084738E-05, 1.77145373E-08, -2.67265475E-12, -4.09366796E+04, 2.34844867E+01]), NASA([1388.00, 5000.00], [ 2.09369850E+01, 1.71090955E-02, -6.01892169E-06, 9.52353863E-10, -5.59926176E-14, -4.77819819E+04, -8.27717611E+01])), transport=gas_transport(geom='nonlinear', diam=5.716, well_depth=549.655), note='7/19/0THERM') species(name='TIC4H7Q2-I', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1400.00], [ 4.48426361E+00, 6.61225007E-02, -5.27349018E-05, 2.18215585E-08, -3.66788946E-12, -1.98906586E+04, 1.26719614E+01]), NASA([1400.00, 5000.00], [ 2.33848631E+01, 1.87070035E-02, -6.44021945E-06, 1.00428123E-09, -5.84468189E-14, -2.61180902E+04, -8.76610135E+01])), transport=gas_transport(geom='nonlinear', diam=6.009, well_depth=600.078), note='5/6/96THERM') species(name='IIC4H7Q2-I', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1394.00], [ 4.93055661E+00, 6.05819201E-02, -4.23665566E-05, 1.49122008E-08, -2.10978665E-12, -1.68415495E+04, 1.36228018E+01]), NASA([1394.00, 5000.00], [ 2.30500244E+01, 1.92149194E-02, -6.66622576E-06, 1.04495725E-09, -6.10370520E-14, -2.32086881E+04, -8.39949885E+01])), transport=gas_transport(geom='nonlinear', diam=6.009, well_depth=600.078), note='7/15/96THERM') species(name='IIC4H7Q2-T', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1377.00], [ 8.16274487E+00, 4.34463050E-02, -1.76972456E-05, 4.88790666E-10, 9.03915465E-13, -1.96501749E+04, 2.62067299E-01]), NASA([1377.00, 5000.00], [ 2.15070321E+01, 2.05359839E-02, -7.12383399E-06, 1.11655053E-09, -6.52112103E-14, -2.51117508E+04, -7.43379783E+01])), transport=gas_transport(geom='nonlinear', diam=6.009, well_depth=600.078), note='7/15/96THERM') species(name='IC4H7OOH', atoms='O:2 H:8 C:4', thermo=(NASA([300.00, 1386.00], [ 1.31851762E-01, 6.19561224E-02, -4.99343877E-05, 2.09628211E-08, -3.59717924E-12, -1.21399925E+04, 2.93905962E+01]), NASA([1386.00, 5000.00], [ 1.82897194E+01, 1.67815784E-02, -5.80668193E-06, 9.08949180E-10, -5.30513302E-14, -1.82046522E+04, -6.72111342E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='4/15/15') species(name='IC4H9O2H', atoms='O:2 H:10 C:4', thermo=(NASA([300.00, 1402.00], [-5.47969191E-01, 6.57428787E-02, -4.70123149E-05, 1.65991096E-08, -2.27331437E-12, -2.82180462E+04, 3.12961385E+01]), NASA([1402.00, 5000.00], [ 1.91651624E+01, 1.93678648E-02, -6.41984435E-06, 9.76947752E-10, -5.59299558E-14, -3.48790978E+04, -7.42063787E+01])), transport=gas_transport(geom='nonlinear', diam=5.45, well_depth=505.54), note='9/1/12') species(name='TC4H9O2H', atoms='O:2 H:10 C:4', thermo=(NASA([300.00, 1382.00], [ 4.45573540E-01, 6.66153523E-02, -5.20932123E-05, 2.22301799E-08, -4.00189859E-12, -3.12260714E+04, 2.37278262E+01]), NASA([1382.00, 5000.00], [ 1.90926853E+01, 2.12697804E-02, -7.46252626E-06, 1.17841127E-09, -6.91795087E-14, -3.77278405E+04, -7.61321196E+01])), transport=gas_transport(geom='nonlinear', diam=5.45, well_depth=505.54), note='9/1/12') species(name='IC4H8', atoms='H:8 C:4', thermo=(NASA([300.00, 1392.00], [ 5.72478139E-02, 4.17768938E-02, -2.49095729E-05, 7.54294402E-09, -9.23202212E-13, -3.72166259E+03, 2.35698905E+01]), NASA([1392.00, 5000.00], [ 1.11444028E+01, 1.81609265E-02, -6.17791116E-06, 9.55481871E-10, -5.52826092E-14, -7.84024684E+03, -3.68508829E+01])), transport=gas_transport(geom='nonlinear', diam=5.089, well_depth=344.5, dipole=0.5, rot_relax=1.0), note='8/12/15') species(name='IC4H7', atoms='H:7 C:4', thermo=(NASA([300.00, 1384.00], [-2.29578762E-01, 4.17842986E-02, -2.66885700E-05, 8.42205744E-09, -1.03175361E-12, 1.43946680E+04, 2.54797645E+01]), NASA([1384.00, 5000.00], [ 1.18999143E+01, 1.51569859E-02, -5.09995449E-06, 7.83722199E-10, -4.51660275E-14, 1.00363555E+04, -4.02286635E+01])), transport=gas_transport(geom='nonlinear', diam=4.65, well_depth=355.0, rot_relax=1.0), note='8/12/15') species(name='IC4H7-I1', atoms='H:7 C:4', thermo=(NASA([300.00, 1396.00], [ 9.12464579E-01, 3.88654394E-02, -2.57575714E-05, 9.07760026E-09, -1.33946902E-12, 2.55635553E+04, 2.08634918E+01]), NASA([1396.00, 5000.00], [ 1.11158752E+01, 1.55127192E-02, -5.23769366E-06, 8.05998394E-10, -4.64703390E-14, 2.19488297E+04, -3.41440480E+01])), transport=gas_transport(geom='nonlinear', diam=4.633, well_depth=380.022), note='5/13/15') species(name='IC4H7O2', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1404.00], [ 1.43532045E+00, 4.89026570E-02, -3.63600970E-05, 1.41906420E-08, -2.24557878E-12, 3.09284623E+03, 2.41320196E+01]), NASA([1404.00, 5000.00], [ 1.45791608E+01, 1.62136068E-02, -5.26957103E-06, 7.90454323E-10, -4.47755051E-14, -1.20848042E+03, -4.56459433E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='L2/00') species(name='IC4H6OOH-I', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1398.00], [ 6.06669321E+00, 3.94950065E-02, -2.52721718E-05, 7.84485641E-09, -8.98876886E-13, 2.87448422E+03, -3.78377026E-01]), NASA([1398.00, 5000.00], [ 1.73601429E+01, 1.42046196E-02, -4.65348263E-06, 7.02209785E-10, -3.99552775E-14, -1.07509366E+03, -6.12822377E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='L2/00') species(name='CCYCCOOC-T1', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1394.00], [-5.29767923E+00, 6.65082201E-02, -4.67054235E-05, 1.51029775E-08, -1.74322091E-12, 3.97935712E+03, 5.16412476E+01]), NASA([1394.00, 5000.00], [ 1.68269657E+01, 1.64471921E-02, -5.63767184E-06, 8.78001611E-10, -5.10959632E-14, -3.65710841E+03, -6.74096786E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='THERM') species(name='C2CYCOOC-I1', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1388.00], [-2.04718031E+00, 7.26608379E-02, -6.82960279E-05, 3.27505762E-08, -6.23802161E-12, -3.71475599E+02, 1.92056057E+01]), NASA([1388.00, 5000.00], [ 1.89745085E+01, 1.50113808E-02, -5.30728309E-06, 8.42454740E-10, -4.96392976E-14, -6.93111358E+03, -9.08581019E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='7/14') species(name='IC4H7O', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1386.00], [ 1.74700687E+00, 4.07783436E-02, -2.44750243E-05, 7.06502958E-09, -7.51570589E-13, 4.86979233E+03, 1.94535999E+01]), NASA([1386.00, 5000.00], [ 1.33457615E+01, 1.61218588E-02, -5.44376403E-06, 8.38199374E-10, -4.83608280E-14, 6.11443644E+02, -4.36818838E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0), note='4/3/0THERM') species(name='CVCYCCOC', atoms='O:1 H:6 C:4', thermo=(NASA([300.00, 1397.00], [-2.45566808E+00, 4.88377067E-02, -3.46186324E-05, 1.26590643E-08, -1.88737988E-12, -6.43460880E+02, 3.58434061E+01]), NASA([1397.00, 5000.00], [ 1.14363523E+01, 1.63250968E-02, -5.57146218E-06, 8.63795613E-10, -5.00701899E-14, -5.44653450E+03, -3.87179379E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='L2/00') species(name='CCYC2OCO', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1401.00], [-2.97381263E+00, 6.75615160E-02, -5.79901709E-05, 2.55213006E-08, -4.49991674E-12, -9.93607156E+03, 4.25127997E+01]), NASA([1401.00, 5000.00], [ 1.64352871E+01, 1.65843210E-02, -5.71790511E-06, 8.92586562E-10, -5.19865043E-14, -1.60938498E+04, -5.96946106E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='L2/00') species(name='CCYCCOOC-I2', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1398.00], [-4.55772603E+00, 7.10221387E-02, -6.05228430E-05, 2.61773944E-08, -4.51390528E-12, 1.32922215E+04, 4.60828737E+01]), NASA([1398.00, 5000.00], [ 1.63388791E+01, 1.65879474E-02, -5.61829108E-06, 8.67331033E-10, -5.01476782E-14, 6.66946988E+03, -6.40322040E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='L2/00') species(name='CHOIC3H6O', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1386.00], [ 2.55559437E-01, 5.22086026E-02, -3.72283766E-05, 1.36714420E-08, -2.05638885E-12, -1.97284649E+04, 2.99210251E+01]), NASA([1386.00, 5000.00], [ 1.55511970E+01, 1.67360034E-02, -5.73573457E-06, 8.92095191E-10, -5.18351848E-14, -2.50674335E+04, -5.23215658E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='L2/00') species(name='IC3H5OOCH2', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1410.00], [-1.26548168E+00, -3.61337863E-03, 7.31803998E-05, -5.49845697E-08, 1.20447492E-11, 1.33108969E+04, 5.33428723E+01]), NASA([1410.00, 5000.00], [ 5.05335676E+00, 3.62904388E-02, -1.54012992E-05, 2.74341619E-09, -1.74718602E-13, 4.08326144E+03, -2.55389509E+00])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='L2/00') species(name='CCYCCO-T1', atoms='O:1 H:5 C:3', thermo=(NASA([300.00, 1389.00], [-1.39311392E+00, 3.81789194E-02, -2.62316288E-05, 8.74877238E-09, -1.11296763E-12, 1.12534953E+04, 3.41877003E+01]), NASA([1389.00, 5000.00], [ 1.03394781E+01, 1.15180335E-02, -3.87496644E-06, 5.95744364E-10, -3.43539552E-14, 7.17658970E+03, -2.89687593E+01])), transport=gas_transport(geom='nonlinear', diam=4.82, well_depth=411.0, rot_relax=1.0), note='L2/00') species(name='IC4H8OH-IT', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1391.00], [ 3.05275715E+00, 3.93926461E-02, -1.90686417E-05, 3.86408022E-09, -1.48005244E-13, -1.42263749E+04, 1.60840537E+01]), NASA([1391.00, 5000.00], [ 1.29136746E+01, 2.06583409E-02, -6.98445966E-06, 1.07562552E-09, -6.20443876E-14, -1.81394866E+04, -3.84972088E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='IC4H8OH-TI', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1402.00], [ 2.33169342E+00, 5.13017040E-02, -4.02698872E-05, 1.75150405E-08, -3.16001727E-12, -1.48318978E+04, 1.55368130E+01]), NASA([1402.00, 5000.00], [ 1.46323607E+01, 1.88895981E-02, -6.30561450E-06, 9.62474230E-10, -5.51640163E-14, -1.87976018E+04, -4.93218793E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='IC4H7OH', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1398.00], [ 2.04124240E+00, 4.14387207E-02, -2.55228632E-05, 8.28133017E-09, -1.10654457E-12, -2.22709637E+04, 1.88699473E+01]), NASA([1398.00, 5000.00], [ 1.23304221E+01, 1.83885172E-02, -6.06721733E-06, 9.19054723E-10, -5.24036171E-14, -2.59452023E+04, -3.67418286E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0)) species(name='IC4H8OH', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1376.00], [ 3.29612707E+00, 3.47649647E-02, -1.02505618E-05, -2.04641931E-09, 1.18879408E-12, -1.45627247E+04, 1.58606320E+01]), NASA([1376.00, 5000.00], [ 1.25605997E+01, 2.10637488E-02, -7.15019648E-06, 1.10439262E-09, -6.38428695E-14, -1.86203249E+04, -3.67889430E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0), note='2/14/95THERM') species(name='IC4H6OH', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1402.00], [-1.46664187E+00, 6.03351671E-02, -5.43112644E-05, 2.49299933E-08, -4.52282491E-12, -6.95012413E+03, 3.20768458E+01]), NASA([1402.00, 5000.00], [ 1.53490714E+01, 1.38856699E-02, -4.56427754E-06, 6.90418690E-10, -3.93540403E-14, -1.20164758E+04, -5.55975530E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0)) species(name='TQJC4H8OH', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1415.00], [-6.43419503E-01, 8.49131517E-02, -8.17210578E-05, 3.90979927E-08, -7.27092842E-12, -3.42375932E+04, 2.84394025E+01]), NASA([1415.00, 5000.00], [ 2.29681617E+01, 1.65162786E-02, -5.50247318E-06, 8.39335285E-10, -4.81030625E-14, -4.10051460E+04, -9.34897892E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0)) species(name='TQC4H8OI', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1411.00], [ 7.45747835E-02, 7.46499596E-02, -6.42255048E-05, 2.80908988E-08, -4.87692045E-12, -2.47182737E+04, 2.94511549E+01]), NASA([1411.00, 5000.00], [ 2.13200701E+01, 1.80489663E-02, -6.06124072E-06, 9.29740751E-10, -5.34977374E-14, -3.12966663E+04, -8.20046659E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0)) species(name='QC4H7OHP', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1416.00], [-1.27864186E+00, 8.94492926E-02, -8.78565423E-05, 4.22110919E-08, -7.83450876E-12, -2.58975226E+04, 3.53963909E+01]), NASA([1416.00, 5000.00], [ 2.43481084E+01, 1.50316366E-02, -5.01788017E-06, 7.66774357E-10, -4.40093220E-14, -3.31922320E+04, -9.68211106E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0)) species(name='TQC4H7OHI', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1404.00], [ 2.55843807E+00, 6.37086077E-02, -4.97169945E-05, 1.99225109E-08, -3.21373436E-12, -2.77526909E+04, 1.95001368E+01]), NASA([1404.00, 5000.00], [ 2.08281225E+01, 1.81675094E-02, -6.12943202E-06, 9.43194119E-10, -5.43937008E-14, -3.37386684E+04, -7.74823720E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0), note='L2/00') species(name='CCY(CCO)COH', atoms='O:2 H:8 C:4', thermo=(NASA([300.00, 1412.00], [-7.10048774E+00, 9.53371808E-02, -9.78701612E-05, 4.90005646E-08, -9.41685766E-12, -3.98987202E+04, 5.60924667E+01]), NASA([1412.00, 5000.00], [ 1.91884885E+01, 1.56255714E-02, -5.22569800E-06, 7.99171074E-10, -4.58832445E-14, -4.71120302E+04, -7.84579023E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='C2CY(COC)OH', atoms='O:2 H:8 C:4', thermo=(NASA([300.00, 1393.00], [ 5.92324183E-01, 5.52429007E-02, -4.02419018E-05, 1.57152217E-08, -2.57388393E-12, -3.58241476E+04, 2.23378086E+01]), NASA([1393.00, 5000.00], [ 1.56829970E+01, 1.92910506E-02, -6.63718495E-06, 1.03441014E-09, -6.01715267E-14, -4.10598236E+04, -5.85686221E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='IQJC4H8OH', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1410.00], [ 1.81448831E+00, 7.47452750E-02, -7.10895172E-05, 3.44973679E-08, -6.54646593E-12, -3.44023586E+04, 1.77380434E+01]), NASA([1410.00, 5000.00], [ 2.11752212E+01, 1.75144254E-02, -5.73227292E-06, 8.63386596E-10, -4.90282414E-14, -3.98881576E+04, -8.19187015E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0), note='L2/00') species(name='IC3H6OHCHO', atoms='O:2 H:8 C:4', thermo=(NASA([300.00, 1393.00], [ 1.84080874E+00, 5.29601347E-02, -3.94261774E-05, 1.59063430E-08, -2.69565279E-12, -5.01437169E+04, 1.75482756E+01]), NASA([1393.00, 5000.00], [ 1.60254376E+01, 1.85402212E-02, -6.36973877E-06, 9.91732739E-10, -5.76472640E-14, -5.50198923E+04, -5.83074874E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='IQC4H8OT', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1405.00], [ 3.72211529E+00, 6.42864861E-02, -5.52809053E-05, 2.50036630E-08, -4.53471908E-12, -2.43110525E+04, 1.21981167E+01]), NASA([1405.00, 5000.00], [ 2.04823628E+01, 1.82966721E-02, -6.04413378E-06, 9.16380548E-10, -5.22866551E-14, -2.94287153E+04, -7.53563247E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0)) species(name='IQC4H7OHT', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1413.00], [ 3.58900054E+00, 7.25591129E-02, -7.14080484E-05, 3.55250907E-08, -6.84991795E-12, -2.57241250E+04, 1.23766657E+01]), NASA([1413.00, 5000.00], [ 2.19945886E+01, 1.62011186E-02, -5.23758492E-06, 7.81898296E-10, -4.41125515E-14, -3.07383725E+04, -8.16613568E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0)) species(name='CCY(CCOC)OH', atoms='O:2 H:8 C:4', thermo=(NASA([300.00, 1404.00], [-2.84914896E+00, 6.23736856E-02, -4.70326536E-05, 1.84908286E-08, -2.94976027E-12, -3.74257004E+04, 3.83163588E+01]), NASA([1404.00, 5000.00], [ 1.43404718E+01, 1.98311504E-02, -6.60657660E-06, 1.00779570E-09, -5.77614335E-14, -4.30959414E+04, -5.30535015E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='L2/00') species(name='CH2COHCH2OOH', atoms='O:3 H:6 C:3', thermo=(NASA([300.00, 1398.00], [-3.89823383E-01, 7.01531131E-02, -7.42036788E-05, 3.84181056E-08, -7.63555985E-12, -3.07879938E+04, 2.86873505E+01]), NASA([1398.00, 5000.00], [ 1.87971268E+01, 1.12783442E-02, -3.90789058E-06, 6.12064651E-10, -3.57305453E-14, -3.61154867E+04, -6.94914300E+01])), transport=gas_transport(geom='nonlinear', diam=5.009, well_depth=464.2, dipole=2.6, rot_relax=1.0)) species(name='TC3H6OH', atoms='O:1 H:7 C:3', thermo=(NASA([300.00, 1392.00], [ 1.09670360E+00, 3.80727565E-02, -2.75022497E-05, 1.07477493E-08, -1.74895773E-12, -1.40764487E+04, 2.22475799E+01]), NASA([1392.00, 5000.00], [ 1.12222277E+01, 1.36444398E-02, -4.51406709E-06, 7.10523275E-10, -4.22690392E-14, -1.75350136E+04, -3.18911926E+01])), transport=gas_transport(geom='nonlinear', diam=5.036, well_depth=459.5, dipole=1.7, rot_relax=1.0), note='8/9/4THERM') species(name='TQC4H7OHIO2', atoms='O:5 H:9 C:4', thermo=(NASA([300.00, 1402.00], [ 3.17336206E+00, 7.94005900E-02, -6.51165712E-05, 2.62035931E-08, -4.13406290E-12, -4.84943162E+04, 1.77867184E+01]), NASA([1402.00, 5000.00], [ 2.82564819E+01, 1.66969871E-02, -5.67314614E-06, 8.78350442E-10, -5.09090253E-14, -5.66017464E+04, -1.15147927E+02])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0)) species(name='TQC4H7OHTO2', atoms='O:5 H:9 C:4', thermo=(NASA([300.00, 1402.00], [ 3.17336206E+00, 7.94005900E-02, -6.51165712E-05, 2.62035931E-08, -4.13406290E-12, -4.84943162E+04, 1.77867184E+01]), NASA([1402.00, 5000.00], [ 2.82564819E+01, 1.66969871E-02, -5.67314614E-06, 8.78350442E-10, -5.09090253E-14, -5.66017464E+04, -1.15147927E+02])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0)) species(name='TQC4H7OHIQ-I', atoms='O:5 H:9 C:4', thermo=(NASA([300.00, 1384.00], [ 6.09881562E+00, 6.93745451E-02, -5.12049498E-05, 1.81276221E-08, -2.46329781E-12, -3.91393707E+04, 2.93862639E+00]), NASA([1384.00, 5000.00], [ 2.88466964E+01, 1.66289773E-02, -5.74301906E-06, 8.98791324E-10, -5.24794891E-14, -4.69249234E+04, -1.19117836E+02])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0)) species(name='TQC4H7OHIQ-P', atoms='O:5 H:9 C:4', thermo=(NASA([300.00, 1400.00], [ 3.36947511E+00, 7.96855226E-02, -6.74365765E-05, 2.82233283E-08, -4.65270820E-12, -4.05567534E+04, 1.92726029E+01]), NASA([1400.00, 5000.00], [ 2.81439191E+01, 1.63524649E-02, -5.54998081E-06, 8.58603978E-10, -4.97359401E-14, -4.84502814E+04, -1.11572783E+02])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0)) species(name='IC3H5COHQ', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1504.00], [ 2.64360992E+00, 5.72485066E-02, -3.95907807E-05, 1.27775635E-08, -1.47241476E-12, -3.80099993E+04, 1.77322273E+01]), NASA([1504.00, 5000.00], [ 2.07387831E+01, 1.58360934E-02, -5.27614462E-06, 8.05932218E-10, -4.62682425E-14, -4.41821241E+04, -7.94239893E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='CH2CQCOHQ', atoms='O:5 H:6 C:3', thermo=(NASA([300.00, 1418.00], [-1.61171759E+01, 1.78866440E-01, -2.16751308E-04, 1.15450289E-07, -2.27163078E-11, -5.21165145E+04, 1.14441286E+02]), NASA([1418.00, 5000.00], [ 3.86574091E+01, 4.83815026E-04, -2.10413843E-07, 3.81490832E-11, -2.46187754E-15, -6.56392184E+04, -1.61083579E+02])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0), note='7/1/14') species(name='IC3H5Q', atoms='O:2 H:6 C:3', thermo=(NASA([300.00, 1397.00], [ 1.32903007E+00, 4.49170722E-02, -3.51235127E-05, 1.41982181E-08, -2.33335008E-12, -1.21898396E+04, 2.02696565E+01]), NASA([1397.00, 5000.00], [ 1.43424294E+01, 1.28053632E-02, -4.40584813E-06, 6.86848148E-10, -3.99675209E-14, -1.65261025E+04, -4.89934539E+01])), transport=gas_transport(geom='nonlinear', diam=4.997, well_depth=481.5, dipole=1.7, rot_relax=1.0)) species(name='COHQCYC(COC)', atoms='O:4 H:8 C:4', thermo=(NASA([300.00, 1319.00], [ 2.40687943E+00, 5.95180442E-02, -3.16913659E-05, 4.23694824E-09, 8.42033474E-13, -5.19694864E+04, 1.88941416E+01]), NASA([1319.00, 5000.00], [ 2.44599226E+01, 1.64187782E-02, -5.74024372E-06, 9.05710407E-10, -5.31829152E-14, -6.01811228E+04, -1.02049722E+02])), transport=gas_transport(geom='nonlinear', diam=5.992, well_depth=597.176)) species(name='QCYC(CCOC)OH', atoms='O:4 H:8 C:4', thermo=(NASA([300.00, 1411.00], [-2.09099972E+00, 8.02656739E-02, -6.69756245E-05, 2.79282034E-08, -4.60981823E-12, -5.12529252E+04, 4.11897260E+01]), NASA([1411.00, 5000.00], [ 2.20860197E+01, 1.83743733E-02, -6.29478769E-06, 9.78787994E-10, -5.68621317E-14, -5.89652037E+04, -8.64964494E+01])), transport=gas_transport(geom='nonlinear', diam=5.992, well_depth=597.176)) species(name='HOCOCQ(CH3)2', atoms='O:4 H:8 C:4', thermo=(NASA([300.00, 1380.00], [ 1.56326363E+00, 6.77165643E-02, -5.14600149E-05, 1.99184629E-08, -3.16007445E-12, -7.30943302E+04, 2.37255421E+01]), NASA([1380.00, 5000.00], [ 2.28935401E+01, 1.78627606E-02, -6.34627520E-06, 1.01068546E-09, -5.96885712E-14, -8.05400680E+04, -9.08953779E+01])), transport=gas_transport(geom='nonlinear', diam=5.992, well_depth=597.176)) species(name='IQC4H7OHTO2', atoms='O:5 H:9 C:4', thermo=(NASA([300.00, 1389.00], [ 3.83287364E+00, 6.90926177E-02, -5.15031144E-05, 1.99235553E-08, -3.17456897E-12, -4.34442789E+04, 1.94648622E+01]), NASA([1389.00, 5000.00], [ 2.41720261E+01, 2.09397176E-02, -7.29061406E-06, 1.14554056E-09, -6.70217517E-14, -5.04772118E+04, -8.95996685E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0)) species(name='IQC4H8OTQ-I', atoms='O:5 H:9 C:4', thermo=(NASA([300.00, 1386.00], [ 5.90219800E+00, 6.26952142E-02, -4.17351838E-05, 1.35422162E-08, -1.71169663E-12, -3.39620020E+04, 7.89290087E+00]), NASA([1386.00, 5000.00], [ 2.53249383E+01, 2.00634820E-02, -7.01249558E-06, 1.10475030E-09, -6.47561724E-14, -4.09610593E+04, -9.73592779E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0)) species(name='IQC4H7OHTQ-P', atoms='O:5 H:9 C:4', thermo=(NASA([300.00, 1391.00], [ 3.45242802E+00, 7.14541224E-02, -5.54616790E-05, 2.22754676E-08, -3.66067450E-12, -3.54133076E+04, 2.23024492E+01]), NASA([1391.00, 5000.00], [ 2.45769593E+01, 2.01889393E-02, -7.03584537E-06, 1.10623327E-09, -6.47523225E-14, -4.25783112E+04, -9.05052742E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0)) species(name='CHOC(CH3)OHCH2Q', atoms='O:4 H:8 C:4', thermo=(NASA([300.00, 1383.00], [ 2.40933530E+00, 6.13326038E-02, -4.03874986E-05, 1.22738404E-08, -1.32997480E-12, -5.83049516E+04, 2.29870742E+01]), NASA([1383.00, 5000.00], [ 2.24480753E+01, 1.78753902E-02, -6.26904597E-06, 9.90084046E-10, -5.81417382E-14, -6.55093075E+04, -8.56747327E+01])), transport=gas_transport(geom='nonlinear', diam=5.992, well_depth=597.176)) species(name='CO(CH2OOH)2', atoms='O:5 H:6 C:3', thermo=(NASA([300.00, 1393.00], [-2.47626577E+00, 8.93736793E-02, -9.25891121E-05, 4.63168490E-08, -8.93300309E-12, -4.38924057E+04, 4.84479477E+01]), NASA([1393.00, 5000.00], [ 2.43376341E+01, 1.14074110E-02, -4.08931881E-06, 6.55183244E-10, -3.88570518E-14, -5.16862647E+04, -9.01518175E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='CH3COCHO', atoms='O:2 H:4 C:3', thermo=(NASA([300.00, 1381.00], [ 2.08731049E+00, 3.09032484E-02, -1.98794164E-05, 6.26174519E-09, -7.69945504E-13, -3.43989451E+04, 1.82839639E+01]), NASA([1381.00, 5000.00], [ 1.14371190E+01, 1.06773624E-02, -3.68967757E-06, 5.77006752E-10, -3.36532201E-14, -3.78079398E+04, -3.25054087E+01])), transport=gas_transport(geom='nonlinear', diam=5.31, well_depth=301.658, rot_relax=1.0)) species(name='IC3H5OCH2', atoms='O:1 H:7 C:4', thermo=(NASA([298.15, 1000.00], [-2.14798958E+00, 7.00225553E-02, -8.21595440E-05, 5.22589946E-08, -1.34176532E-11, 3.26474773E+03, 3.55145589E+01]), NASA([1000.00, 2000.00], [ 6.64731727E+00, 3.08190709E-02, -1.73209320E-05, 5.01099629E-09, -6.00089387E-13, 1.70679921E+03, -5.91214819E+00])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0), note='6/2/14CZHOU') species(name='IC4H7OOCH3', atoms='O:2 H:10 C:5', thermo=(NASA([300.00, 1386.00], [ 1.26784161E+00, 6.82442475E-02, -5.30807931E-05, 2.27496198E-08, -4.11475065E-12, -1.16767937E+04, 2.44900544E+01]), NASA([1386.00, 5000.00], [ 1.95896715E+01, 2.31057369E-02, -8.02911330E-06, 1.25969946E-09, -7.36169360E-14, -1.80069088E+04, -7.34192482E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0)) species(name='IC4H7OOIC4H7', atoms='O:2 H:14 C:8', thermo=(NASA([300.00, 1590.00], [ 2.54466346E-01, 1.01148649E-01, -7.75284413E-05, 3.15375120E-08, -5.30420153E-12, -7.84178977E+03, 3.30601145E+01]), NASA([1590.00, 5000.00], [ 2.80437223E+01, 3.27519676E-02, -1.13227459E-05, 1.77043179E-09, -1.03223672E-13, -1.72865461E+04, -1.15150211E+02])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0), note='SDT18') species(name='C4H8-1', atoms='H:8 C:4', thermo=(NASA([300.00, 1388.00], [ 1.62599556E-01, 4.01052746E-02, -2.18038592E-05, 5.47070727E-09, -4.54073315E-13, -1.65402601E+03, 2.48169258E+01]), NASA([1388.00, 5000.00], [ 1.10189295E+01, 1.82714177E-02, -6.21801907E-06, 9.62038611E-10, -5.56791341E-14, -5.80998818E+03, -3.47942287E+01])), transport=gas_transport(geom='nonlinear', diam=4.65, well_depth=355.0, rot_relax=1.0)) species(name='C4H8-2', atoms='H:8 C:4', thermo=(NASA([300.00, 1383.00], [ 1.30795510E+00, 3.53136624E-02, -1.51866126E-05, 1.64112363E-09, 3.44257620E-13, -3.19767852E+03, 1.81594717E+01]), NASA([1383.00, 5000.00], [ 1.08652083E+01, 1.84123129E-02, -6.26886673E-06, 9.70205962E-10, -5.61638967E-14, -7.09625867E+03, -3.51547481E+01])), transport=gas_transport(geom='nonlinear', diam=4.65, well_depth=355.0, rot_relax=1.0), note='8/12/15') species(name='C4H71-1', atoms='H:7 C:4', thermo=(NASA([300.00, 1390.00], [ 8.97231085E-01, 3.77003788E-02, -2.33194855E-05, 7.38468124E-09, -9.50027900E-13, 2.76498158E+04, 2.19835413E+01]), NASA([1390.00, 5000.00], [ 1.10531750E+01, 1.55668782E-02, -5.25853044E-06, 8.09627095E-10, -4.67015477E-14, 2.39455759E+04, -3.31548457E+01])), transport=gas_transport(geom='nonlinear', diam=4.72, well_depth=357.1, rot_relax=1.0)) species(name='C4H71-2', atoms='H:7 C:4', thermo=(NASA([300.00, 1381.00], [ 1.56405993E+00, 3.32162309E-02, -1.59178310E-05, 2.92637814E-09, -3.02645386E-14, 2.57966120E+04, 1.93052496E+01]), NASA([1381.00, 5000.00], [ 1.07105686E+01, 1.63539126E-02, -5.63688038E-06, 8.79591989E-10, -5.12098725E-14, 2.21011255E+04, -3.15300308E+01])), transport=gas_transport(geom='nonlinear', diam=4.72, well_depth=357.1, rot_relax=1.0)) species(name='C4H71-3', atoms='H:7 C:4', thermo=(NASA([300.00, 1367.00], [ 9.40350126E-01, 3.56830321E-02, -1.74384567E-05, 2.78964567E-09, 1.78068599E-13, 1.49303203E+04, 2.11349333E+01]), NASA([1367.00, 5000.00], [ 1.16977564E+01, 1.53404517E-02, -5.16928607E-06, 7.95431212E-10, -4.58914150E-14, 1.07395001E+04, -3.82992966E+01])), transport=gas_transport(geom='nonlinear', diam=4.72, well_depth=357.1, rot_relax=1.0), note='1/13/16') species(name='C4H71-4', atoms='H:7 C:4', thermo=(NASA([300.00, 1389.00], [ 5.36903096E-01, 3.66356251E-02, -2.07814610E-05, 5.74895154E-09, -6.05742821E-13, 2.30645349E+04, 2.53369983E+01]), NASA([1389.00, 5000.00], [ 1.03875084E+01, 1.63677264E-02, -5.58416036E-06, 8.65388736E-10, -5.01415385E-14, 1.93282846E+04, -2.86081068E+01])), transport=gas_transport(geom='nonlinear', diam=4.72, well_depth=357.1, rot_relax=1.0)) species(name='C4H72-2', atoms='H:7 C:4', thermo=(NASA([300.00, 1378.00], [ 2.46499885E+00, 2.94957335E-02, -1.08904521E-05, 9.17747264E-11, 5.46417906E-13, 2.42904093E+04, 1.44728237E+01]), NASA([1378.00, 5000.00], [ 1.05359634E+01, 1.65535631E-02, -5.71669066E-06, 8.93155269E-10, -5.20432637E-14, 2.08161211E+04, -3.11046229E+01])), transport=gas_transport(geom='nonlinear', diam=4.72, well_depth=357.1, rot_relax=1.0), note='8/12/15') species(name='C4H71-O', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1395.00], [-1.60619192E+00, 5.58562682E-02, -4.35595767E-05, 1.70589279E-08, -2.65635180E-12, 4.85090326E+03, 3.47112559E+01]), NASA([1395.00, 5000.00], [ 1.53137780E+01, 1.43427017E-02, -4.81625517E-06, 7.39574839E-10, -4.26140814E-14, -7.29342884E+02, -5.52937859E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0), note='4/3/0THERM') species(name='PC4H8OH-2', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1396.00], [ 1.89476538E+00, 4.87803114E-02, -3.26702980E-05, 1.17119949E-08, -1.77100238E-12, -1.07455371E+04, 2.06226225E+01]), NASA([1396.00, 5000.00], [ 1.47198620E+01, 1.93691825E-02, -6.59356634E-06, 1.02018538E-09, -5.90410746E-14, -1.53023402E+04, -4.85296396E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='SC4H8OH-1', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1405.00], [ 1.78282749E+00, 5.18872497E-02, -3.89600849E-05, 1.57818686E-08, -2.64133852E-12, -1.28305019E+04, 2.00308244E+01]), NASA([1405.00, 5000.00], [ 1.50517242E+01, 1.84748629E-02, -6.15327969E-06, 9.38017339E-10, -5.37214281E-14, -1.71974443E+04, -5.03733848E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='SC4H8OH-3', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1403.00], [ 1.93185505E+00, 4.79506224E-02, -3.23719194E-05, 1.16232751E-08, -1.72498918E-12, -1.39431370E+04, 2.03995003E+01]), NASA([1403.00, 5000.00], [ 1.42453780E+01, 1.89491000E-02, -6.27403528E-06, 9.52692609E-10, -5.44157896E-14, -1.81803642E+04, -4.56206494E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H71-3OH', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1385.00], [ 7.16707858E-02, 5.04772909E-02, -3.50356983E-05, 1.30539199E-08, -2.07783174E-12, -2.16983717E+04, 2.82072724E+01]), NASA([1385.00, 5000.00], [ 1.42401634E+01, 1.83038695E-02, -6.37213444E-06, 1.00099740E-09, -5.85511411E-14, -2.68183960E+04, -4.83949774E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='C4H71-4OH', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1396.00], [-2.12276307E-01, 4.86358034E-02, -3.17241965E-05, 1.04986646E-08, -1.39007078E-12, -2.00365173E+04, 3.04092052E+01]), NASA([1396.00, 5000.00], [ 1.33437331E+01, 1.82063693E-02, -6.15150719E-06, 9.47318576E-10, -5.46543216E-14, -2.48479001E+04, -4.27998774E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='C4H71-1OH', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1402.00], [-4.65981165E-01, 5.56573217E-02, -4.50578305E-05, 1.93726056E-08, -3.38967639E-12, -2.31007894E+04, 2.79744544E+01]), NASA([1402.00, 5000.00], [ 1.42586569E+01, 1.71932504E-02, -5.74956414E-06, 8.79089774E-10, -5.04586493E-14, -2.78051048E+04, -4.96581579E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='C4H71-2OH', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1404.00], [-1.28560619E+00, 6.35758020E-02, -5.85328191E-05, 2.80452715E-08, -5.32187122E-12, -2.51538600E+04, 2.93802791E+01]), NASA([1404.00, 5000.00], [ 1.50658194E+01, 1.65276030E-02, -5.52197706E-06, 8.43591643E-10, -4.83870716E-14, -2.99737946E+04, -5.53405024E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='C4H72-1OH', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1367.00], [ 2.94637661E+00, 3.45852975E-02, -1.10024787E-05, -1.33281467E-09, 9.54964043E-13, -2.12241816E+04, 1.55037145E+01]), NASA([1367.00, 5000.00], [ 1.32893235E+01, 1.93843938E-02, -6.80733358E-06, 1.07559847E-09, -6.31698641E-14, -2.58627911E+04, -4.34782359E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='C4H72-2OH', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1402.00], [-1.84033728E-01, 5.90104774E-02, -5.22507028E-05, 2.44135801E-08, -4.56518659E-12, -2.66717960E+04, 2.36075268E+01]), NASA([1402.00, 5000.00], [ 1.49411596E+01, 1.66289929E-02, -5.55627511E-06, 8.48898851E-10, -4.86949390E-14, -3.12496851E+04, -5.51730870E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='SQC4H8OP', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1421.00], [ 3.92966105E+00, 5.67740736E-02, -3.88077818E-05, 1.31554059E-08, -1.72822772E-12, -2.14649445E+04, 1.32313419E+01]), NASA([1421.00, 5000.00], [ 2.02482113E+01, 1.90403096E-02, -6.41818812E-06, 9.86791658E-10, -5.68666168E-14, -2.70686177E+04, -7.43734665E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0)) species(name='PQC4H8OS', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1403.00], [ 2.68979886E+00, 6.10664073E-02, -4.46910607E-05, 1.68939056E-08, -2.59692346E-12, -2.12460925E+04, 1.94271757E+01]), NASA([1403.00, 5000.00], [ 1.99993833E+01, 1.96391125E-02, -6.70755815E-06, 1.04036085E-09, -6.03187960E-14, -2.71257575E+04, -7.31284601E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0)) species(name='PQC4H7OHS-3', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1404.00], [ 3.14058820E+00, 5.94343278E-02, -4.55414505E-05, 1.85507067E-08, -3.10109441E-12, -2.40765022E+04, 1.99412365E+01]), NASA([1404.00, 5000.00], [ 1.89703648E+01, 1.96512375E-02, -6.61522830E-06, 1.01590849E-09, -5.84889733E-14, -2.92876345E+04, -6.40682635E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0)) species(name='NC4KET12OH', atoms='O:2 H:8 C:4', thermo=(NASA([300.00, 1384.00], [ 5.20269850E-01, 5.40316915E-02, -3.57074151E-05, 1.18022134E-08, -1.57485744E-12, -4.67781081E+04, 2.89999061E+01]), NASA([1384.00, 5000.00], [ 1.68650782E+01, 1.83319076E-02, -6.41389893E-06, 1.01105283E-09, -5.92858731E-14, -5.27353126E+04, -5.97188408E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='SQC4H7OHS-4', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1414.00], [ 3.37952725E+00, 6.50949152E-02, -5.59109752E-05, 2.49644089E-08, -4.44896795E-12, -2.51501593E+04, 1.58596901E+01]), NASA([1414.00, 5000.00], [ 2.06664415E+01, 1.78772156E-02, -5.93193686E-06, 9.02005813E-10, -5.15691990E-14, -3.04132233E+04, -7.44595459E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0)) species(name='SQC4H8OS', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1424.00], [ 3.45579406E+00, 6.10420456E-02, -4.64106547E-05, 1.80687264E-08, -2.81124474E-12, -2.34835698E+04, 1.39991890E+01]), NASA([1424.00, 5000.00], [ 2.05363895E+01, 1.85261859E-02, -6.18257770E-06, 9.44045247E-10, -5.41390400E-14, -2.90453556E+04, -7.66224497E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0)) species(name='NC4KET23OH', atoms='O:2 H:8 C:4', thermo=(NASA([300.00, 1386.00], [ 1.64761234E+00, 4.74122084E-02, -2.72508571E-05, 7.25755846E-09, -6.68682869E-13, -5.04946247E+04, 2.37800424E+01]), NASA([1386.00, 5000.00], [ 1.54636087E+01, 1.92120108E-02, -6.64681122E-06, 1.03988604E-09, -6.06552757E-14, -5.57292725E+04, -5.19147488E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='7/27/15') species(name='SC4H8OH-3O2', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1417.00], [ 1.78918281E+00, 6.62988026E-02, -5.52280656E-05, 2.40247962E-08, -4.18762027E-12, -3.30428157E+04, 2.28885942E+01]), NASA([1417.00, 5000.00], [ 1.93082953E+01, 1.92156764E-02, -6.34250732E-06, 9.60912935E-10, -5.47939937E-14, -3.84370805E+04, -6.88887622E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0)) species(name='CCY(COCC)OH', atoms='O:2 H:8 C:4', thermo=(NASA([300.00, 1328.00], [-6.13260697E+00, 7.75376285E-02, -6.73066149E-05, 2.82841623E-08, -4.65470382E-12, -3.57825027E+04, 5.53089299E+01]), NASA([1328.00, 5000.00], [ 1.03816782E+01, 2.53052690E-02, -1.00511826E-05, 1.68204740E-09, -9.58092966E-14, -3.94348914E+04, -2.73522595E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='C4H7O2-1', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1684.00], [ 5.16434924E+00, 2.53427725E-02, -1.39669041E-06, -6.00713944E-09, 1.76696879E-12, 5.03210693E+03, 4.37441148E+00]), NASA([1684.00, 5000.00], [ 1.12685690E+01, 2.01724820E-02, -7.41925667E-06, 1.21275519E-09, -7.30115348E-14, 2.13876442E+03, -3.15208064E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='9/8/14') species(name='C4H6-1', atoms='H:6 C:4', thermo=(NASA([200.00, 1000.00], [ 2.42819263E+00, 2.49821955E-02, 6.27370548E-06, -2.61747866E-08, 1.26585079E-11, 1.80248564E+04, 1.36683982E+01]), NASA([1000.00, 6000.00], [ 7.81179394E+00, 1.79733772E-02, -6.61044149E-06, 1.05501491E-09, -6.19297169E-14, 1.61770171E+04, -1.59658015E+01])), transport=gas_transport(geom='nonlinear', diam=4.72, well_depth=357.0, rot_relax=1.0), note='L10/93') species(name='AC3H5OCH2', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1397.00], [ 1.20089076E+00, 4.24760987E-02, -2.94114641E-05, 1.11824860E-08, -1.81309530E-12, 7.26792055E+03, 2.43628654E+01]), NASA([1397.00, 5000.00], [ 1.19880368E+01, 1.70263516E-02, -5.78617265E-06, 8.94150465E-10, -5.16994613E-14, 3.48367473E+03, -3.35860630E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0), note='9/8/14') species(name='IC4H6Q2-II', atoms='O:4 H:8 C:4', thermo=(NASA([300.00, 1386.00], [ 2.16408482E-01, 8.25572149E-02, -7.64540445E-05, 3.58211787E-08, -6.67718658E-12, -2.05694845E+04, 3.36943223E+01]), NASA([1386.00, 5000.00], [ 2.50360805E+01, 1.60230197E-02, -5.70704966E-06, 9.10412038E-10, -5.38294659E-14, -2.84196401E+04, -9.67186452E+01])), transport=gas_transport(geom='nonlinear', diam=5.992, well_depth=597.176), note='9/8/14') species(name='C5H10-2', atoms='H:10 C:5', thermo=(NASA([300.00, 1385.00], [ 5.90528835E-01, 4.85275113E-02, -2.43231598E-05, 4.86096027E-09, -1.13099201E-13, -5.99777644E+03, 2.41816377E+01]), NASA([1385.00, 5000.00], [ 1.39425521E+01, 2.28734997E-02, -7.77800113E-06, 1.20284861E-09, -6.95972140E-14, -1.12165700E+04, -4.95379542E+01])), transport=gas_transport(geom='nonlinear', diam=5.458, well_depth=396.8, rot_relax=1.0), note='9/8/14') species(name='CC5H10', atoms='H:10 C:5', thermo=(NASA([300.00, 1394.00], [-9.64397004E-01, 5.68482691E-02, -3.66324275E-05, 1.23008921E-08, -1.71392531E-12, -5.93502026E+03, 3.02998433E+01]), NASA([1394.00, 5000.00], [ 1.44242929E+01, 2.26454984E-02, -7.73646334E-06, 1.19999861E-09, -6.95711276E-14, -1.14981027E+04, -5.30391197E+01])), transport=gas_transport(geom='nonlinear', diam=5.017, well_depth=437.102), note='9/8/14') species(name='C6H10D24', atoms='H:10 C:6', thermo=(NASA([300.00, 1393.00], [-3.63783422E-01, 6.36719104E-02, -4.53090160E-05, 1.73368393E-08, -2.79133016E-12, 3.04087286E+03, 2.75469470E+01]), NASA([1393.00, 5000.00], [ 1.67662657E+01, 2.32109616E-02, -7.93355119E-06, 1.23101995E-09, -7.13892514E-14, -2.93324539E+03, -6.44104411E+01])), transport=gas_transport(geom='nonlinear', diam=5.608, well_depth=337.788, rot_relax=1.0)) species(name='C5H91-3', atoms='H:9 C:5', thermo=(NASA([300.00, 1390.00], [-4.68159636E-01, 5.13472600E-02, -3.05648794E-05, 8.82809744E-09, -9.61458255E-13, 1.23781446E+04, 2.83587835E+01]), NASA([1390.00, 5000.00], [ 1.39593933E+01, 2.09180210E-02, -7.14307074E-06, 1.10781333E-09, -6.42268160E-14, 7.02651017E+03, -5.03103610E+01])), transport=gas_transport(geom='nonlinear', diam=5.458, well_depth=396.8, rot_relax=1.0), note='9/8/14') species(name='C5H92-4', atoms='H:9 C:5', thermo=(NASA([300.00, 1384.00], [ 2.55028348E-01, 4.69860501E-02, -2.40447582E-05, 4.89006694E-09, -1.15557679E-13, 1.09775103E+04, 2.46226810E+01]), NASA([1384.00, 5000.00], [ 1.35637956E+01, 2.11621316E-02, -7.20826071E-06, 1.11611006E-09, -6.46370085E-14, 5.82258629E+03, -4.87323606E+01])), transport=gas_transport(geom='nonlinear', diam=5.458, well_depth=396.8, rot_relax=1.0), note='9/8/14') species(name='C5H92-5', atoms='H:9 C:5', thermo=(NASA([300.00, 1386.00], [ 9.96363945E-01, 4.49148898E-02, -2.30951498E-05, 5.01698735E-09, -2.38646470E-13, 1.87161506E+04, 2.45616052E+01]), NASA([1386.00, 5000.00], [ 1.32988753E+01, 2.09845923E-02, -7.14999241E-06, 1.10717347E-09, -6.41183619E-14, 1.39270369E+04, -4.32758927E+01])), transport=gas_transport(geom='nonlinear', diam=5.458, well_depth=396.8, rot_relax=1.0), note='9/8/14') species(name='C5H91-4', atoms='H:9 C:5', thermo=(NASA([300.00, 1387.00], [ 1.58797615E+00, 4.01577239E-02, -1.50062687E-05, -3.94608061E-10, 1.02064182E-12, 1.84683983E+04, 2.34273438E+01]), NASA([1387.00, 5000.00], [ 1.29229725E+01, 2.10931621E-02, -7.14227112E-06, 1.10137556E-09, -6.35983966E-14, 1.38192408E+04, -4.00293126E+01])), transport=gas_transport(geom='nonlinear', diam=5.458, well_depth=396.8, rot_relax=1.0), note='9/8/14') species(name='C5H91-5', atoms='H:9 C:5', thermo=(NASA([300.00, 1391.00], [ 2.07676634E-01, 4.96049077E-02, -3.00621602E-05, 9.19962077E-09, -1.13246061E-12, 2.01251866E+04, 2.85856261E+01]), NASA([1391.00, 5000.00], [ 1.37334869E+01, 2.07003006E-02, -7.06962737E-06, 1.09638953E-09, -6.35591113E-14, 1.51176253E+04, -4.50794850E+01])), transport=gas_transport(geom='nonlinear', diam=5.458, well_depth=396.8, rot_relax=1.0), note='9/8/14') species(name='C5H9O2-4', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 1376.00], [ 3.38899911E+00, 4.71704753E-02, -2.40389823E-05, 4.99166621E-09, -2.03242522E-13, 1.15232772E+02, 1.25183625E+01]), NASA([1376.00, 5000.00], [ 1.73707371E+01, 2.09044827E-02, -7.30723872E-06, 1.15106814E-09, -6.74601377E-14, -5.48020434E+03, -6.50109045E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0), note='9/8/14') species(name='SC3H5OCH2-1', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1382.00], [ 2.35694446E-01, 4.67367652E-02, -3.04880689E-05, 9.75216148E-09, -1.23281228E-12, 7.11668364E+03, 2.81378517E+01]), NASA([1382.00, 5000.00], [ 1.47022035E+01, 1.55342107E-02, -5.45701052E-06, 8.62544885E-10, -5.06734446E-14, 1.81294800E+03, -5.05120353E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C8H141-5,3-4', atoms='H:14 C:8', thermo=(NASA([300.00, 1396.00], [-2.52713194E+00, 9.28837673E-02, -6.67176819E-05, 2.53683579E-08, -4.01212661E-12, -4.55965940E+01, 4.23180878E+01]), NASA([1396.00, 5000.00], [ 2.30690680E+01, 3.23154042E-02, -1.10795683E-05, 1.72276354E-09, -1.00052582E-13, -8.91240214E+03, -9.49655754E+01])), transport=gas_transport(geom='nonlinear', diam=5.29, well_depth=464.8, polar=10.32)) species(name='C8H141-5,3', atoms='H:14 C:8', thermo=(NASA([300.00, 1392.00], [-1.02072126E+00, 8.47808555E-02, -5.47568199E-05, 1.81792070E-08, -2.47335881E-12, -4.53248586E+02, 3.64247438E+01]), NASA([1392.00, 5000.00], [ 2.25173982E+01, 3.26748629E-02, -1.11807923E-05, 1.73629966E-09, -1.00752481E-13, -8.96062790E+03, -9.10857551E+01])), transport=gas_transport(geom='nonlinear', diam=5.29, well_depth=464.8, polar=10.32), note='8/25/15') species(name='C8H142-6', atoms='H:14 C:8', thermo=(NASA([300.00, 1386.00], [ 3.43524821E-01, 7.72359120E-02, -4.34861460E-05, 1.12949093E-08, -9.77995416E-13, -8.37798357E+02, 2.98241439E+01]), NASA([1386.00, 5000.00], [ 2.20960852E+01, 3.27887472E-02, -1.11700037E-05, 1.72970378E-09, -1.00179059E-13, -9.04951881E+03, -8.92942652E+01])), transport=gas_transport(geom='nonlinear', diam=5.29, well_depth=464.8, polar=10.32), note='8/25/15') species(name='C8H131-5,3-4,TA', atoms='H:13 C:8', thermo=(NASA([300.00, 1394.00], [-3.23996819E+00, 9.13494930E-02, -6.60037456E-05, 2.51706078E-08, -3.99030974E-12, 1.64345368E+04, 4.49498860E+01]), NASA([1394.00, 5000.00], [ 2.22822575E+01, 3.10651867E-02, -1.06940907E-05, 1.66739777E-09, -9.70243450E-14, 7.57680613E+03, -9.19858764E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0)) species(name='C8H131-5,3,TA', atoms='H:13 C:8', thermo=(NASA([300.00, 1389.00], [-5.03201172E-01, 7.78854227E-02, -4.63156182E-05, 1.32834166E-08, -1.42623050E-12, 1.58388712E+04, 3.26514434E+01]), NASA([1389.00, 5000.00], [ 2.16161787E+01, 3.14326704E-02, -1.07786324E-05, 1.67632587E-09, -9.73755313E-14, 7.60897211E+03, -8.80384104E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0)) species(name='C8H131-5,3,SA', atoms='H:13 C:8', thermo=(NASA([300.00, 1392.00], [-1.32185914E+00, 8.30473789E-02, -5.42213233E-05, 1.80737386E-08, -2.45105483E-12, 1.65183103E+04, 3.67169651E+01]), NASA([1392.00, 5000.00], [ 2.21141889E+01, 3.09871348E-02, -1.06198459E-05, 1.65100088E-09, -9.58788408E-14, 8.08509780E+03, -9.01448021E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0)) species(name='C8H131-5,3,PA', atoms='H:13 C:8', thermo=(NASA([300.00, 1389.00], [-1.57063382E+00, 8.60080913E-02, -5.83884368E-05, 2.02048105E-08, -2.83115953E-12, 1.77015232E+04, 3.95476224E+01]), NASA([1389.00, 5000.00], [ 2.32085707E+01, 2.97529224E-02, -1.01333635E-05, 1.56925634E-09, -9.09001242E-14, 8.95338901E+03, -9.40777602E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0)) species(name='C8H132-6,SA', atoms='H:13 C:8', thermo=(NASA([300.00, 1387.00], [ 2.20017932E-01, 7.48621425E-02, -4.21239973E-05, 1.07414215E-08, -8.66560315E-13, 1.61027987E+04, 2.99517204E+01]), NASA([1387.00, 5000.00], [ 2.16167233E+01, 3.12260643E-02, -1.06640216E-05, 1.65409816E-09, -9.59112187E-14, 8.03384556E+03, -8.72194430E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0)) species(name='C8H132-6,PA', atoms='H:13 C:8', thermo=(NASA([300.00, 1378.00], [ 1.05119796E-01, 7.70150350E-02, -4.48890925E-05, 1.19516688E-08, -1.04377517E-12, 1.72713386E+04, 3.22058738E+01]), NASA([1378.00, 5000.00], [ 2.29293875E+01, 2.97187394E-02, -1.00712335E-05, 1.55505094E-09, -8.99129602E-14, 8.77975921E+03, -9.24517461E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0)) species(name='C6H101-3,3', atoms='H:10 C:6', thermo=(NASA([300.00, 1395.00], [-3.01310455E-02, 6.43105079E-02, -4.75083462E-05, 1.89877768E-08, -3.17681035E-12, 2.82367411E+03, 2.49254708E+01]), NASA([1395.00, 5000.00], [ 1.69678361E+01, 2.28868236E-02, -7.78758381E-06, 1.20465198E-09, -6.97080856E-14, -2.97276905E+03, -6.58632941E+01])), transport=gas_transport(geom='nonlinear', diam=5.608, well_depth=337.788, rot_relax=1.0)) species(name='C8H131-5,3-4,TAO', atoms='O:1 H:13 C:8', thermo=(NASA([300.00, 1394.00], [ 1.00679908E+00, 8.90191278E-02, -6.27963646E-05, 2.24161585E-08, -3.20587060E-12, 4.56422741E+03, 2.76546640E+01]), NASA([1394.00, 5000.00], [ 2.70579050E+01, 2.84726632E-02, -9.66434779E-06, 1.49337149E-09, -8.63788413E-14, -4.43111126E+03, -1.12228392E+02])), transport=gas_transport(geom='nonlinear', diam=6.506, well_depth=581.3, dipole=2.0, rot_relax=1.0)) species(name='C8H131-5,3,TAO', atoms='O:1 H:13 C:8', thermo=(NASA([300.00, 1396.00], [ 1.46771925E+00, 7.67800622E-02, -5.63189881E-05, 2.22689786E-08, -3.64813515E-12, 1.17475936E+03, 1.45619856E+01]), NASA([1396.00, 5000.00], [ 2.16638860E+01, 2.77253448E-02, -9.69375951E-06, 1.67582120E-09, -1.08059396E-13, -5.70300683E+03, -9.33237797E+01])), transport=gas_transport(geom='nonlinear', diam=6.506, well_depth=581.3, dipole=2.0, rot_relax=1.0)) species(name='C8H131-5,3,SAO', atoms='O:1 H:13 C:8', thermo=(NASA([300.00, 1385.00], [ 1.60953926E+00, 8.39738786E-02, -5.49469234E-05, 1.84255257E-08, -2.56040058E-12, 5.33713436E+03, 2.62653941E+01]), NASA([1385.00, 5000.00], [ 2.61023602E+01, 3.05036647E-02, -1.06268215E-05, 1.67026867E-09, -9.77389024E-14, -3.64744193E+03, -1.06781316E+02])), transport=gas_transport(geom='nonlinear', diam=6.506, well_depth=581.3, dipole=2.0, rot_relax=1.0)) species(name='C8H131-5,3,PAO', atoms='O:1 H:13 C:8', thermo=(NASA([300.00, 1374.00], [ 3.91532442E+00, 7.10319966E-02, -3.55623644E-05, 6.98595095E-09, -1.83465840E-13, 7.22911524E+03, 1.67145758E+01]), NASA([1374.00, 5000.00], [ 2.51902631E+01, 3.15630048E-02, -1.10568300E-05, 1.74424175E-09, -1.02327221E-13, -1.34401684E+03, -1.01448477E+02])), transport=gas_transport(geom='nonlinear', diam=6.506, well_depth=581.3, dipole=2.0, rot_relax=1.0)) species(name='C8H132-6,SAO', atoms='O:1 H:13 C:8', thermo=(NASA([300.00, 1381.00], [ 3.34168622E+00, 7.49917518E-02, -4.18382842E-05, 1.06108028E-08, -8.96488454E-13, 5.24458399E+03, 1.86128166E+01]), NASA([1381.00, 5000.00], [ 2.54267504E+01, 3.10421548E-02, -1.08045689E-05, 1.69716523E-09, -9.92701997E-14, -3.28641768E+03, -1.02872762E+02])), transport=gas_transport(geom='nonlinear', diam=6.506, well_depth=581.3, dipole=2.0, rot_relax=1.0)) species(name='C8H132-6,PAO', atoms='O:1 H:13 C:8', thermo=(NASA([300.00, 2014.00], [ 6.30807632E+00, 5.80374259E-02, -1.75637726E-05, -2.70887760E-09, 1.61702129E-12, 7.07839485E+03, 6.29344560E+00]), NASA([2014.00, 5000.00], [ 1.99391776E+01, 3.79081645E-02, -1.37893231E-05, 2.23770591E-09, -1.34044177E-13, 1.42981257E+03, -7.07923233E+01])), transport=gas_transport(geom='nonlinear', diam=6.506, well_depth=581.3, dipole=2.0, rot_relax=1.0)) species(name='C7H111-5,3,6P', atoms='H:11 C:7', thermo=(NASA([300.00, 1396.00], [-6.76848821E-01, 7.38082653E-02, -5.35945220E-05, 2.06293915E-08, -3.29701110E-12, 3.28160434E+04, 3.40518079E+01]), NASA([1396.00, 5000.00], [ 1.95787047E+01, 2.54213538E-02, -8.68127275E-06, 1.34629701E-09, -7.80464853E-14, 2.58537943E+04, -7.44112330E+01])), transport=gas_transport(geom='nonlinear', diam=5.5, well_depth=450.0, rot_relax=1.0)) species(name='C7H111-5,1P', atoms='H:11 C:7', thermo=(NASA([300.00, 1388.00], [ 8.16831855E-01, 6.56745024E-02, -4.14490949E-05, 1.32234876E-08, -1.69289568E-12, 3.27646149E+04, 2.75442934E+01]), NASA([1388.00, 5000.00], [ 1.91915682E+01, 2.55013021E-02, -8.65881522E-06, 1.33796943E-09, -7.73784878E-14, 2.60946287E+04, -7.21387547E+01])), transport=gas_transport(geom='nonlinear', diam=5.5, well_depth=450.0, rot_relax=1.0)) species(name='C4H64,2-1OH', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1366.00], [ 2.50804582E+00, 3.53393033E-02, -1.41418095E-05, 5.65501810E-10, 5.94838384E-13, -3.08574102E+03, 1.81061546E+01]), NASA([1366.00, 5000.00], [ 1.36259446E+01, 1.70233137E-02, -6.00460246E-06, 9.51603754E-10, -5.60055773E-14, -7.81498890E+03, -4.44948073E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H63,1-1OH', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1401.00], [-5.96640682E-01, 5.31885124E-02, -4.34791765E-05, 1.86514084E-08, -3.23780972E-12, -6.15543596E+03, 2.74734171E+01]), NASA([1401.00, 5000.00], [ 1.38675222E+01, 1.54795810E-02, -5.17720236E-06, 7.91828077E-10, -4.54656891E-14, -1.07655481E+04, -4.87820652E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H63,1-3OH', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1380.00], [ 5.96155469E-01, 4.35893351E-02, -2.65985265E-05, 8.14250262E-09, -1.02316366E-12, -5.05630797E+03, 2.43923636E+01]), NASA([1380.00, 5000.00], [ 1.33633351E+01, 1.70222596E-02, -5.95245190E-06, 9.37896168E-10, -5.49767305E-14, -9.90113178E+03, -4.54753472E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H63,1-2OH', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1404.00], [-1.58903600E+00, 6.17722944E-02, -5.78263835E-05, 2.78090017E-08, -5.26779799E-12, -8.17977186E+03, 2.96999338E+01]), NASA([1404.00, 5000.00], [ 1.46899596E+01, 1.48008021E-02, -4.94483770E-06, 7.55542892E-10, -4.33461574E-14, -1.29448240E+04, -5.45653093E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H5OH-13', atoms='O:1 H:6 C:4', thermo=(NASA([300.00, 1405.00], [-1.60022758E+00, 6.12386329E-02, -6.18933585E-05, 3.14927455E-08, -6.20396658E-12, -9.77435172E+03, 3.08328186E+01]), NASA([1405.00, 5000.00], [ 1.40975061E+01, 1.29826578E-02, -4.36356696E-06, 6.69260196E-10, -3.84920001E-14, -1.41099189E+04, -4.94340793E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='9/24/15') species(name='SQC4H7OHP-4', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1410.00], [ 1.44518283E+00, 6.52944119E-02, -5.10380130E-05, 2.05238910E-08, -3.32050656E-12, -2.29059890E+04, 2.78546218E+01]), NASA([1410.00, 5000.00], [ 1.99207495E+01, 1.89422879E-02, -6.39488327E-06, 9.84231371E-10, -5.67606301E-14, -2.89250584E+04, -7.01061222E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0)) species(name='CY(CCCO)COH', atoms='O:2 H:8 C:4', thermo=(NASA([300.00, 1396.00], [-6.97589766E+00, 7.98392838E-02, -7.11131714E-05, 3.16611877E-08, -5.61324136E-12, -3.35777839E+04, 6.12093340E+01]), NASA([1396.00, 5000.00], [ 1.34636332E+01, 2.28745777E-02, -9.93619553E-06, 1.89605197E-09, -1.26466856E-13, -3.96396606E+04, -4.51064489E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='NC4KET21OH', atoms='O:2 H:8 C:4', thermo=(NASA([300.00, 1507.00], [ 5.46677192E+00, 3.01119974E-02, -2.59548850E-06, -7.61700554E-09, 2.55573161E-12, -4.89909104E+04, 6.33307684E+00]), NASA([1507.00, 5000.00], [ 1.52252911E+01, 1.86615017E-02, -6.30658772E-06, 9.72355897E-10, -5.61770184E-14, -5.34759661E+04, -5.00397269E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='C2H5CHOHCO', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1389.00], [-2.44749259E+00, 6.46308488E-02, -5.10457937E-05, 1.99850773E-08, -3.12214490E-12, -2.66670442E+04, 3.95566556E+01]), NASA([1389.00, 5000.00], [ 1.82917246E+01, 1.48007410E-02, -5.24974573E-06, 8.35220286E-10, -4.92942253E-14, -3.36703722E+04, -7.12363783E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='CH3COCOHCH3', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1395.00], [-1.65607674E+00, 6.08409982E-02, -4.85215440E-05, 1.97794382E-08, -3.26305133E-12, -3.05158227E+04, 3.58911868E+01]), NASA([1395.00, 5000.00], [ 1.65624631E+01, 1.59037217E-02, -5.54554278E-06, 8.72274939E-10, -5.10735025E-14, -3.65884887E+04, -6.10833920E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='C2H4COCH2OH', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1462.00], [ 7.98874348E+00, 1.41152447E-02, 1.86299924E-05, -1.99223089E-08, 5.12983835E-12, -2.98706372E+04, -1.87192030E+00]), NASA([1462.00, 5000.00], [ 1.40828195E+01, 1.76833414E-02, -6.09759192E-06, 9.52794521E-10, -5.55571628E-14, -3.37518398E+04, -4.08944306E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='CH3COHCO', atoms='O:2 H:4 C:3', thermo=(NASA([300.00, 1410.00], [ 8.25855205E-01, 5.22217422E-02, -5.66992291E-05, 2.94815948E-08, -5.81714952E-12, -3.50157127E+04, 1.78488731E+01]), NASA([1410.00, 5000.00], [ 1.50110709E+01, 7.26697312E-03, -2.42872486E-06, 3.71246886E-10, -2.13068531E-14, -3.87354954E+04, -5.41005540E+01])), transport=gas_transport(geom='nonlinear', diam=5.31, well_depth=301.658, rot_relax=1.0), note='9/24/15') species(name='CH2COHCHO', atoms='O:2 H:4 C:3', thermo=(NASA([300.00, 1406.00], [ 5.76639663E-02, 5.16589617E-02, -5.49773816E-05, 2.83487148E-08, -5.57464421E-12, -3.39594513E+04, 2.29757289E+01]), NASA([1406.00, 5000.00], [ 1.40200417E+01, 7.95092924E-03, -2.63244516E-06, 3.99896432E-10, -2.28538120E-14, -3.76808145E+04, -4.80457990E+01])), transport=gas_transport(geom='nonlinear', diam=5.31, well_depth=301.658, rot_relax=1.0), note='9/24/15') species(name='SQC4H7OHP-4O2', atoms='O:5 H:9 C:4', thermo=(NASA([300.00, 1402.00], [ 2.62618431E+00, 7.26812595E-02, -5.64956508E-05, 2.25892409E-08, -3.65246549E-12, -4.08999596E+04, 2.65615323E+01]), NASA([1402.00, 5000.00], [ 2.35936348E+01, 2.08588461E-02, -7.13602285E-06, 1.10820581E-09, -6.43133049E-14, -4.78452356E+04, -8.49505816E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0)) species(name='PQC4H7OHS-3O2', atoms='O:5 H:9 C:4', thermo=(NASA([300.00, 1414.00], [ 2.90986916E+00, 7.76596028E-02, -6.68513896E-05, 2.93627835E-08, -5.12008013E-12, -4.31551961E+04, 2.29130715E+01]), NASA([1414.00, 5000.00], [ 2.46607662E+01, 1.92947770E-02, -6.45433722E-06, 9.87246207E-10, -5.66889630E-14, -4.98467067E+04, -9.10424907E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0)) species(name='SQC4H7OHS-4O2', atoms='O:5 H:9 C:4', thermo=(NASA([300.00, 1414.00], [ 2.90986916E+00, 7.76596028E-02, -6.68513896E-05, 2.93627835E-08, -5.12008013E-12, -4.31551961E+04, 2.29130715E+01]), NASA([1414.00, 5000.00], [ 2.46607662E+01, 1.92947770E-02, -6.45433722E-06, 9.87246207E-10, -5.66889630E-14, -4.98467067E+04, -9.10424907E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0)) species(name='C4H7O2-1,3OOH', atoms='O:5 H:9 C:4', thermo=(NASA([300.00, 1425.00], [ 4.88339443E+00, 7.18219147E-02, -5.86792171E-05, 2.42823866E-08, -3.98538527E-12, -3.36575518E+04, 1.24696185E+01]), NASA([1425.00, 5000.00], [ 2.54691227E+01, 1.86441036E-02, -6.23825706E-06, 9.54422873E-10, -5.48154425E-14, -4.01531561E+04, -9.60389710E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0)) species(name='NC4KET13OH-2', atoms='O:4 H:8 C:4', thermo=(NASA([300.00, 1395.00], [ 2.13332105E+00, 6.69840817E-02, -5.19672275E-05, 2.03864253E-08, -3.22074763E-12, -5.90962942E+04, 2.40964870E+01]), NASA([1395.00, 5000.00], [ 2.25434165E+01, 1.76377030E-02, -6.14926113E-06, 9.67201484E-10, -5.66321794E-14, -6.59724022E+04, -8.48522697E+01])), transport=gas_transport(geom='nonlinear', diam=5.992, well_depth=597.176)) species(name='NC4KET24OH-1', atoms='O:4 H:8 C:4', thermo=(NASA([300.00, 1672.00], [ 7.17383002E+00, 3.72830917E-02, -7.30000099E-06, -5.42423663E-09, 1.94298976E-12, -5.91469605E+04, 3.98040888E+00]), NASA([1672.00, 5000.00], [ 1.76639507E+01, 2.38921914E-02, -8.87612081E-06, 1.46065294E-09, -8.83476797E-14, -6.36561283E+04, -5.60405234E+01])), transport=gas_transport(geom='nonlinear', diam=5.992, well_depth=597.176)) species(name='NC4KET24OH-3', atoms='O:4 H:8 C:4', thermo=(NASA([300.00, 1392.00], [ 2.60979522E+00, 6.11530456E-02, -4.50409252E-05, 1.73313054E-08, -2.75573967E-12, -6.07708447E+04, 2.44892030E+01]), NASA([1392.00, 5000.00], [ 2.02237496E+01, 1.94540798E-02, -6.73928381E-06, 1.05529414E-09, -6.15931037E-14, -6.68651215E+04, -6.99676945E+01])), transport=gas_transport(geom='nonlinear', diam=5.992, well_depth=597.176)) species(name='C4H6OHOOH1-4-3', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1398.00], [-1.90016482E+00, 7.72727339E-02, -6.79667571E-05, 2.98158102E-08, -5.16343458E-12, -3.01649655E+04, 4.06810164E+01]), NASA([1398.00, 5000.00], [ 2.15163584E+01, 1.55811846E-02, -5.27569793E-06, 8.14810620E-10, -4.71424652E-14, -3.74825726E+04, -8.24101150E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='C4H6OHOOH2-2-1', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1396.00], [ 4.72576793E-02, 7.85787048E-02, -7.68006410E-05, 3.79206120E-08, -7.33203833E-12, -3.51140091E+04, 2.80064858E+01]), NASA([1396.00, 5000.00], [ 2.16656460E+01, 1.59965487E-02, -5.52214578E-06, 8.62740322E-10, -5.02768063E-14, -4.14875437E+04, -8.39377540E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='C4H6OHOOH1-3-4', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1391.00], [ 9.44277749E-01, 6.34330602E-02, -4.99455695E-05, 2.05720571E-08, -3.48143957E-12, -3.17827282E+04, 2.92923796E+01]), NASA([1391.00, 5000.00], [ 1.93445152E+01, 1.82185729E-02, -6.34491630E-06, 9.97097673E-10, -5.83420009E-14, -3.79952136E+04, -6.88144861E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='C4H6OHOOH1-2-3', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1403.00], [-2.88475927E+00, 9.16099207E-02, -9.37152074E-05, 4.66406895E-08, -8.92736049E-12, -3.52899912E+04, 3.92851633E+01]), NASA([1403.00, 5000.00], [ 2.32793098E+01, 1.38280934E-02, -4.61330737E-06, 7.05319574E-10, -4.05174739E-14, -4.26348237E+04, -9.51979841E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='HOCH2CHO', atoms='O:2 H:4 C:2', thermo=(NASA([300.00, 1680.00], [ 4.35084369E+00, 1.50412895E-02, -5.95083030E-07, -3.75736217E-09, 1.09353598E-12, -3.91654526E+04, 8.09610238E+00]), NASA([1680.00, 5000.00], [ 7.99598542E+00, 1.20664034E-02, -4.43693399E-06, 7.25167046E-10, -4.36535460E-14, -4.09020567E+04, -1.33754312E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0), note='9/24/15') species(name='C4H71-4OOH', atoms='O:2 H:8 C:4', thermo=(NASA([300.00, 1392.00], [ 1.31653247E+00, 5.16546159E-02, -3.47310922E-05, 1.20405755E-08, -1.71650639E-12, -1.17754576E+04, 2.46384545E+01]), NASA([1392.00, 5000.00], [ 1.59871304E+01, 1.86028119E-02, -6.40003189E-06, 9.97531711E-10, -5.80334203E-14, -1.70152141E+04, -5.46227137E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H71-4O2', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1390.00], [ 2.09042625E+00, 4.57130080E-02, -2.94815830E-05, 9.69604853E-09, -1.30061388E-12, 4.88932667E+03, 2.15456077E+01]), NASA([1390.00, 5000.00], [ 1.50240251E+01, 1.72860962E-02, -5.94297061E-06, 9.25861430E-10, -5.38461748E-14, 1.92460667E+02, -4.85941022E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='9/25/15') species(name='C4H61-3OOH4', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1391.00], [ 1.00320366E+00, 4.99893791E-02, -3.43100656E-05, 1.20104294E-08, -1.71132691E-12, 5.17744264E+03, 2.49842453E+01]), NASA([1391.00, 5000.00], [ 1.55818475E+01, 1.69176098E-02, -5.84009100E-06, 9.12401042E-10, -5.31699330E-14, 1.20753065E+01, -5.36683745E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='C4H6O1-3OOH4', atoms='O:3 H:7 C:4', thermo=(NASA([300.00, 1386.00], [ 3.83045773E+00, 5.07388403E-02, -3.42226447E-05, 1.13486298E-08, -1.48529245E-12, -5.61786232E+03, 1.51509867E+01]), NASA([1386.00, 5000.00], [ 1.95456291E+01, 1.60358540E-02, -5.61768950E-06, 8.86341914E-10, -5.20072732E-14, -1.12679434E+04, -6.99490153E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='C4H6O2-1OOH4', atoms='O:3 H:7 C:4', thermo=(NASA([300.00, 1364.00], [ 5.38344712E+00, 4.47089832E-02, -2.43630482E-05, 5.07835349E-09, -1.20805939E-13, -3.40711224E+03, 8.84731441E+00]), NASA([1364.00, 5000.00], [ 2.05164800E+01, 1.55727845E-02, -5.54197222E-06, 8.83592649E-10, -5.22241946E-14, -9.30030707E+03, -7.46630628E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0)) species(name='HOCH2COCH2', atoms='O:2 H:5 C:3', thermo=(NASA([300.00, 1363.00], [ 4.98634970E+00, 2.51766916E-02, -1.10893306E-05, 1.12011467E-09, 2.89491135E-13, -2.40047973E+04, 6.38258616E+00]), NASA([1363.00, 5000.00], [ 1.27106963E+01, 1.15513960E-02, -3.95951917E-06, 6.16237371E-10, -3.58328248E-14, -2.71538154E+04, -3.67129478E+01])), transport=gas_transport(geom='nonlinear', diam=5.086, well_depth=447.639)) species(name='HOCH2CO', atoms='O:2 H:3 C:2', thermo=(NASA([300.00, 1487.00], [ 5.12916864E+00, 9.07172819E-03, 6.49228146E-06, -8.56591893E-09, 2.31070825E-12, -2.06151607E+04, 5.73007596E+00]), NASA([1487.00, 5000.00], [ 9.43496508E+00, 7.68897340E-03, -2.74959280E-06, 4.39772312E-10, -2.60488233E-14, -2.29700136E+04, -2.04618579E+01])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='9/25/15') species(name='HOCHCHO', atoms='O:2 H:3 C:2', thermo=(NASA([300.00, 1680.00], [ 5.42856274E-01, 2.95295948E-02, -2.08315490E-05, 6.72777461E-09, -8.06116446E-13, -1.89378452E+04, 2.31681075E+01]), NASA([1680.00, 5000.00], [ 9.99251726E+00, 7.77560619E-03, -2.94238616E-06, 4.90136333E-10, -2.98979778E-14, -2.20440827E+04, -2.73957153E+01])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='9/25/15') species(name='PC3H4OH-3', atoms='O:1 H:5 C:3', thermo=(NASA([300.00, 1378.00], [ 4.06368169E-01, 3.70231405E-02, -2.72202689E-05, 1.05783475E-08, -1.73632514E-12, 5.27160824E+02, 2.34781848E+01]), NASA([1378.00, 5000.00], [ 1.15297558E+01, 1.14381097E-02, -4.04415495E-06, 6.41949269E-10, -3.78242456E-14, -3.45486444E+03, -3.65385497E+01])), transport=gas_transport(geom='nonlinear', diam=4.82, well_depth=411.0, rot_relax=1.0), note='9/25/15') species(name='PC3H4OH-1', atoms='O:1 H:5 C:3', thermo=(NASA([300.00, 1403.00], [ 2.07150195E+00, 3.50016810E-02, -3.01922013E-05, 1.38467853E-08, -2.55380109E-12, 6.81914209E+03, 1.51916605E+01]), NASA([1403.00, 5000.00], [ 1.09468986E+01, 1.04014540E-02, -3.44082448E-06, 5.22105632E-10, -2.98049266E-14, 4.11530600E+03, -3.11161699E+01])), transport=gas_transport(geom='nonlinear', diam=4.82, well_depth=411.0, rot_relax=1.0), note='9/25/15') species(name='CH3COCHOH', atoms='O:2 H:5 C:3', thermo=(NASA([300.00, 1378.00], [ 2.11183979E+00, 3.32521318E-02, -1.96834015E-05, 5.40736760E-09, -5.32450556E-13, -2.58545486E+04, 1.77643465E+01]), NASA([1378.00, 5000.00], [ 1.23884831E+01, 1.23099892E-02, -4.32263800E-06, 6.83043939E-10, -4.01192794E-14, -2.97609476E+04, -3.85682589E+01])), transport=gas_transport(geom='nonlinear', diam=5.086, well_depth=447.639), note='9/25/15') species(name='SC2H2OH', atoms='O:1 H:3 C:2', thermo=(NASA([300.00, 1410.00], [ 1.63791895E+00, 2.64968839E-02, -2.74821415E-05, 1.43110557E-08, -2.85794966E-12, 1.11467016E+04, 1.58714777E+01]), NASA([1410.00, 5000.00], [ 7.99235139E+00, 5.83109353E-03, -1.89242965E-06, 2.83129118E-10, -1.59933287E-14, 9.51237374E+03, -1.62058375E+01])), transport=gas_transport(geom='nonlinear', diam=3.97, well_depth=436.0, rot_relax=2.0), note='9/25/15') species(name='PC4H8OH-1', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1392.00], [ 7.72566991E-01, 5.00429367E-02, -3.20163534E-05, 1.02913291E-08, -1.30709217E-12, -1.38421800E+04, 2.58928300E+01]), NASA([1392.00, 5000.00], [ 1.47813217E+01, 1.89692972E-02, -6.38671427E-06, 9.81341181E-10, -5.65332084E-14, -1.88487062E+04, -4.98892364E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='PC4H8OH-3', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1398.00], [ 2.21685429E+00, 4.71340178E-02, -3.04254756E-05, 1.03165429E-08, -1.45043599E-12, -1.08208508E+04, 1.83497891E+01]), NASA([1398.00, 5000.00], [ 1.45944628E+01, 1.92223378E-02, -6.48868808E-06, 9.98309067E-10, -5.75488987E-14, -1.52392636E+04, -4.85127747E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='C4H7O1-4', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1388.00], [ 2.44895430E+00, 3.69423519E-02, -1.77510852E-05, 2.64537530E-09, 2.43666218E-13, 6.16385921E+03, 1.73174889E+01]), NASA([1388.00, 5000.00], [ 1.33251126E+01, 1.65057558E-02, -5.65235890E-06, 8.78319847E-10, -5.09914580E-14, 1.91281414E+03, -4.28181479E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0), note='9/8/14') species(name='PC4H8OH-4', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1401.00], [-6.95634735E-02, 5.20263179E-02, -3.44849029E-05, 1.17704221E-08, -1.63047436E-12, -1.06053581E+04, 3.15909567E+01]), NASA([1401.00, 5000.00], [ 1.41519859E+01, 1.96439700E-02, -6.64537615E-06, 1.02402720E-09, -5.91001981E-14, -1.56141213E+04, -4.50604102E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='SC4H8OH-2', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1395.00], [ 1.96361387E+00, 4.77673982E-02, -3.11652479E-05, 1.07498897E-08, -1.54834306E-12, -1.65000330E+04, 1.97286755E+01]), NASA([1395.00, 5000.00], [ 1.45514712E+01, 1.92722299E-02, -6.50955109E-06, 1.00200009E-09, -5.77830714E-14, -2.09909632E+04, -4.82454428E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='CH2COHCO', atoms='O:2 H:3 C:3', thermo=(NASA([300.00, 1411.00], [ 1.24341370E+00, 4.71484739E-02, -5.44200189E-05, 2.95970356E-08, -6.01447282E-12, -1.65555219E+04, 1.68301276E+01]), NASA([1411.00, 5000.00], [ 1.31285142E+01, 6.17948608E-03, -1.93387986E-06, 2.81892606E-10, -1.56244314E-14, -1.93507932E+04, -4.22958094E+01])), transport=gas_transport(geom='nonlinear', diam=4.662, well_depth=435.2, dipole=2.7, rot_relax=1.0), note='9/25/15') species(name='C4H72-2O2', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1390.00], [ 2.49537080E+00, 4.75680882E-02, -3.26452548E-05, 1.14069694E-08, -1.61494862E-12, 1.76383849E+02, 1.67027189E+01]), NASA([1390.00, 5000.00], [ 1.63301022E+01, 1.60698895E-02, -5.50238293E-06, 8.55098973E-10, -4.96517196E-14, -4.70039715E+03, -5.78736400E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='9/29/15') species(name='C4H71-1O2', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1390.00], [ 2.02223104E+00, 4.85577506E-02, -3.30293697E-05, 1.13406677E-08, -1.57078109E-12, 4.04143594E+03, 2.06106646E+01]), NASA([1390.00, 5000.00], [ 1.63738534E+01, 1.62685376E-02, -5.62192103E-06, 8.78982520E-10, -5.12510706E-14, -1.06318473E+03, -5.69005716E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='9/29/15') species(name='C4H71-2O2', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1394.00], [ 1.42459973E+00, 5.20547601E-02, -3.89440869E-05, 1.51726193E-08, -2.42611664E-12, 1.68854104E+03, 2.23230947E+01]), NASA([1394.00, 5000.00], [ 1.63565639E+01, 1.61768136E-02, -5.56610316E-06, 8.67700997E-10, -5.04886444E-14, -3.40245466E+03, -5.75260769E+01])), transport=gas_transport(geom='nonlinear', diam=5.352, well_depth=436.4, rot_relax=1.0), note='9/29/15') species(name='C3H6OH1-1', atoms='O:1 H:7 C:3', thermo=(NASA([300.00, 1388.00], [ 1.13614529E+00, 3.68850655E-02, -2.24073579E-05, 6.62398992E-09, -7.32206246E-13, -1.09273174E+04, 2.24919343E+01]), NASA([1388.00, 5000.00], [ 1.14795375E+01, 1.45881429E-02, -4.88359380E-06, 7.47606975E-10, -4.29608360E-14, -1.46832088E+04, -3.36825807E+01])), transport=gas_transport(geom='nonlinear', diam=4.997, well_depth=481.5, dipole=1.7, rot_relax=1.0), note='10/2/15') species(name='PC4H8OH-2O2', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1407.00], [ 1.97780900E+00, 6.25692373E-02, -4.76730210E-05, 1.90561997E-08, -3.10596799E-12, -3.09625439E+04, 2.35880251E+01]), NASA([1407.00, 5000.00], [ 1.90513685E+01, 2.00624257E-02, -6.76970282E-06, 1.04136985E-09, -6.00271674E-14, -3.65966815E+04, -6.71202048E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0)) species(name='SC4H8OH-1O2', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1405.00], [ 1.47037864E+00, 6.38295256E-02, -4.92333916E-05, 1.99704964E-08, -3.30499356E-12, -3.08602292E+04, 2.63462505E+01]), NASA([1405.00, 5000.00], [ 1.88547090E+01, 2.02217653E-02, -6.82328766E-06, 1.04961552E-09, -6.05032676E-14, -3.65721162E+04, -6.59105449E+01])), transport=gas_transport(geom='nonlinear', diam=5.356, well_depth=502.2, dipole=1.8, rot_relax=1.0)) species(name='C4H71-3OOCH3', atoms='O:2 H:10 C:5', thermo=(NASA([300.00, 1387.00], [-5.42404662E-01, 7.51511469E-02, -6.00684679E-05, 2.49701271E-08, -4.22319878E-12, -1.13061371E+04, 3.02981962E+01]), NASA([1387.00, 5000.00], [ 2.12299326E+01, 2.07003584E-02, -6.99464238E-06, 1.07836941E-09, -6.22999849E-14, -1.85005682E+04, -8.53499854E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0)) species(name='C4H72-1OOCH3', atoms='O:2 H:10 C:5', thermo=(NASA([300.00, 1382.00], [ 2.44675386E+00, 6.21430218E-02, -4.39326296E-05, 1.72567499E-08, -2.94950711E-12, -1.11431755E+04, 1.94028997E+01]), NASA([1382.00, 5000.00], [ 1.92914755E+01, 2.34475159E-02, -8.16713690E-06, 1.28338262E-09, -7.50837828E-14, -1.72688938E+04, -7.16509708E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0)) species(name='C4H6', atoms='H:6 C:4', thermo=(NASA([300.00, 1388.00], [ 1.01356056E+00, 3.35722771E-02, -1.96279376E-05, 5.74803850E-09, -6.75029065E-13, 1.33956759E+04, 1.99957382E+01]), NASA([1388.00, 5000.00], [ 1.01064561E+01, 1.46248415E-02, -5.01373934E-06, 7.79510645E-10, -4.52675769E-14, 9.96133753E+03, -2.97310638E+01])), transport=gas_transport(geom='nonlinear', diam=4.72, well_depth=357.0, rot_relax=1.0)) species(name='C4H612', atoms='H:6 C:4', thermo=(NASA([300.00, 1374.00], [ 9.45515689E-01, 3.46162239E-02, -1.98590697E-05, 5.02139421E-09, -3.67977164E-13, 1.81439079E+04, 2.02191143E+01]), NASA([1374.00, 5000.00], [ 1.14059885E+01, 1.31489843E-02, -4.43542071E-06, 6.83028825E-10, -3.94289265E-14, 1.42427294E+04, -3.69674067E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note='A8/83') species(name='C4H6-2', atoms='H:6 C:4', thermo=(NASA([300.00, 1377.00], [ 1.97152408E+00, 2.76790997E-02, -1.13396645E-05, 1.02970745E-09, 2.75290944E-13, 1.57283766E+04, 1.42147356E+01]), NASA([1377.00, 5000.00], [ 9.60305554E+00, 1.48972169E-02, -5.16751230E-06, 8.09757170E-10, -4.72817668E-14, 1.24831314E+04, -2.87129792E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note='A8/83') species(name='C4H5-I', atoms='H:5 C:4', thermo=(NASA([300.00, 1000.00], [-1.99329000E-02, 3.80056720E-02, -2.75594500E-05, 7.78355510E-09, 4.02093830E-13, 3.74962230E+04, 2.43942410E+01]), NASA([1000.00, 3000.00], [ 1.02290920E+01, 9.48501380E-03, -9.04064450E-08, -1.25961000E-09, 2.47814680E-13, 3.46428120E+04, -2.85645290E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note='H6W/94') species(name='C4H5-N', atoms='H:5 C:4', thermo=(NASA([300.00, 1000.00], [ 1.63053210E-01, 3.98301370E-02, -3.40001280E-05, 1.51472330E-08, -2.46658250E-12, 4.14297660E+04, 2.35361630E+01]), NASA([1000.00, 3000.00], [ 9.85019780E+00, 1.07790080E-02, -1.36721250E-06, -7.72005350E-10, 1.83663140E-13, 3.88403010E+04, -2.60018460E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note='H6W/94') species(name='C4H5-2', atoms='H:5 C:4', thermo=(NASA([300.00, 1385.00], [ 2.31011292E+00, 2.83747046E-02, -1.63836755E-05, 4.46251967E-09, -4.30510879E-13, 3.55842945E+04, 1.49105965E+01]), NASA([1385.00, 5000.00], [ 1.03230828E+01, 1.17625574E-02, -4.00004665E-06, 6.18727929E-10, -3.58083530E-14, 3.25861413E+04, -2.88794317E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note='H6W/94') species(name='C4H4', atoms='H:4 C:4', thermo=(NASA([300.00, 1000.00], [-1.91524790E+00, 5.27508780E-02, -7.16559440E-05, 5.50724230E-08, -1.72862280E-11, 3.29785040E+04, 3.14199830E+01]), NASA([1000.00, 3000.00], [ 6.65070920E+00, 1.61294340E-02, -7.19388750E-06, 1.49817870E-09, -1.18641100E-13, 3.11959920E+04, -9.79521180E+00])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note='H6W/94') species(name='C4H3-I', atoms='H:3 C:4', thermo=(NASA([300.00, 1000.00], [ 2.08304120E+00, 4.08342740E-02, -6.21596850E-05, 5.16793580E-08, -1.70291840E-11, 5.80051290E+04, 1.36174620E+01]), NASA([1000.00, 3000.00], [ 9.09781650E+00, 9.22071190E-03, -3.38784410E-06, 4.91604980E-10, -1.45297800E-14, 5.66005740E+04, -1.98025970E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note='AB1/93') species(name='C4H3-N', atoms='H:3 C:4', thermo=(NASA([300.00, 1000.00], [-3.16841130E-01, 4.69121000E-02, -6.80938100E-05, 5.31799210E-08, -1.65230050E-11, 6.24761990E+04, 2.46225590E+01]), NASA([1000.00, 3000.00], [ 5.43282790E+00, 1.68609810E-02, -9.43131090E-06, 2.57038950E-09, -2.74563090E-13, 6.16006800E+04, -1.56739810E+00])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note='H6W/94') species(name='C4H2', atoms='H:2 C:4', thermo=(NASA([300.00, 1000.00], [ 1.05439780E+00, 4.16269600E-02, -6.58717840E-05, 5.32570750E-08, -1.66831620E-11, 5.41852110E+04, 1.48665910E+01]), NASA([1000.00, 3000.00], [ 9.15763280E+00, 5.54305180E-03, -1.35916040E-06, 1.87800750E-11, 2.31895360E-14, 5.25880390E+04, -2.37114600E+01])), transport=gas_transport(geom='linear', diam=4.72, well_depth=357.0, rot_relax=1.0), note='D11/99') species(name='C4H6O25', atoms='O:1 H:6 C:4', thermo=(NASA([200.00, 1000.00], [ 2.67053463E+00, 4.92586420E-03, 8.86967406E-05, -1.26219194E-07, 5.23991321E-11, -1.46572472E+04, 1.45722395E+01]), NASA([1000.00, 5000.00], [ 8.60658242E+00, 2.08310051E-02, -8.42229481E-06, 1.56717640E-09, -1.09391202E-13, -1.76177415E+04, -2.32464750E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0), note='T3/97') species(name='C2H3CHOCH2', atoms='O:1 H:6 C:4', thermo=(NASA([300.00, 1431.00], [-3.59388437E+00, 5.79063450E-02, -4.97163294E-05, 2.15818682E-08, -3.69199072E-12, 8.58852628E+02, 4.28475443E+01]), NASA([1431.00, 5000.00], [ 1.26762790E+01, 1.40819509E-02, -4.63473868E-06, 7.01090838E-10, -3.99438277E-14, -4.08065264E+03, -4.22515995E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0)) species(name='C4H4O', atoms='O:1 H:4 C:4', thermo=(NASA([200.00, 1000.00], [ 8.47469463E-01, 1.31773796E-02, 5.99735901E-05, -9.71562904E-08, 4.22733796E-11, -5.36785445E+03, 2.14945172E+01]), NASA([1000.00, 6000.00], [ 9.38935003E+00, 1.40291241E-02, -5.07755110E-06, 8.24137332E-10, -4.95319963E-14, -8.68241814E+03, -2.79162920E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0), note='T03/97') species(name='C4H6O23', atoms='O:1 H:6 C:4', thermo=(NASA([200.00, 1000.00], [ 2.67053463E+00, 4.92586420E-03, 8.86967406E-05, -1.26219194E-07, 5.23991321E-11, -1.02787872E+04, 1.45722395E+01]), NASA([1000.00, 5000.00], [ 8.60658242E+00, 2.08310051E-02, -8.42229481E-06, 1.56717640E-09, -1.09391202E-13, -1.32392815E+04, -2.32464750E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0), note='T3/97') species(name='CH2CHCHCHO', atoms='O:1 H:5 C:4', thermo=(NASA([300.00, 1385.00], [ 4.51553480E-01, 4.37530418E-02, -3.37273602E-05, 1.31111496E-08, -2.04732021E-12, 2.14943141E+03, 2.40835867E+01]), NASA([1385.00, 5000.00], [ 1.39299886E+01, 1.13228814E-02, -3.87393567E-06, 6.02378620E-10, -3.50120301E-14, -2.39589898E+03, -4.79026849E+01])), transport=gas_transport(geom='linear', diam=5.18, well_depth=357.0, rot_relax=1.0)) species(name='H2C4O', atoms='O:1 H:2 C:4', thermo=(NASA([300.00, 1000.00], [ 4.81097100E+00, 1.31399900E-02, 9.86507300E-07, -6.12072000E-09, 1.64000300E-12, 2.54580300E+04, 2.11342400E+00]), NASA([1000.00, 4000.00], [ 1.02688800E+01, 4.89616400E-03, -4.88508100E-07, -2.70856600E-10, 5.10701300E-14, 2.34690300E+04, -2.81598500E+01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note='120189') species(name='NC3H7CHO', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1679.00], [ 1.24208539E+00, 4.21277518E-02, -2.13832135E-05, 4.22614614E-09, -1.03710908E-13, -2.71049353E+04, 2.21567167E+01]), NASA([1679.00, 5000.00], [ 1.19789345E+01, 2.04894148E-02, -7.24831619E-06, 1.15561709E-09, -6.84119824E-14, -3.09272130E+04, -3.63929716E+01])), transport=gas_transport(geom='nonlinear', diam=5.009, well_depth=464.2, dipole=2.6, rot_relax=1.0), note='8/12/15') species(name='NC3H7CO', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1496.00], [ 2.63537828E+00, 3.40368642E-02, -1.24118988E-05, -1.17886666E-09, 1.16488136E-12, -8.65919992E+03, 1.68407569E+01]), NASA([1496.00, 5000.00], [ 1.34870098E+01, 1.58626861E-02, -5.41698905E-06, 8.40508889E-10, -4.87570090E-14, -1.30725285E+04, -4.38634081E+01])), transport=gas_transport(geom='nonlinear', diam=5.009, well_depth=464.2, dipole=2.6, rot_relax=1.0)) species(name='C3H6CHO-1', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1730.00], [ 1.92769470E+00, 3.72251645E-02, -1.80438698E-05, 2.90187873E-09, 1.37155608E-13, -2.43298915E+03, 2.12407244E+01]), NASA([1730.00, 5000.00], [ 1.33443297E+01, 1.59355466E-02, -5.43182739E-06, 8.41786827E-10, -4.87907003E-14, -6.90252241E+03, -4.19506248E+01])), transport=gas_transport(geom='nonlinear', diam=5.009, well_depth=464.2, dipole=2.6, rot_relax=1.0), note='SDT18') species(name='C3H6CHO-2', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1439.00], [ 4.01372834E+00, 2.33173718E-02, 5.72463585E-06, -1.27182841E-08, 3.69912722E-12, -4.16766399E+03, 1.30545921E+01]), NASA([1439.00, 5000.00], [ 1.27128605E+01, 1.68632757E-02, -5.83779932E-06, 9.14059755E-10, -5.33575736E-14, -8.50165835E+03, -3.84620358E+01])), transport=gas_transport(geom='nonlinear', diam=5.009, well_depth=464.2, dipole=2.6, rot_relax=1.0)) species(name='C3H6CHO-3', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1678.00], [ 5.29001237E-01, 4.30707499E-02, -2.49474118E-05, 6.40934608E-09, -5.27769846E-13, -6.87667117E+03, 2.48856420E+01]), NASA([1678.00, 5000.00], [ 1.21729663E+01, 1.80056550E-02, -6.43783092E-06, 1.03362049E-09, -6.14850407E-14, -1.08642352E+04, -3.80322250E+01])), transport=gas_transport(geom='nonlinear', diam=5.009, well_depth=464.2, dipole=2.6, rot_relax=1.0)) species(name='SC3H5CHO', atoms='O:1 H:6 C:4', thermo=(NASA([300.00, 1396.00], [ 1.09372823E+00, 4.43315368E-02, -3.41918451E-05, 1.39369607E-08, -2.33791460E-12, -1.56745978E+04, 1.94458467E+01]), NASA([1396.00, 5000.00], [ 1.33892118E+01, 1.39115420E-02, -4.75820958E-06, 7.38736618E-10, -4.28606559E-14, -1.97917448E+04, -4.60146004E+01])), transport=gas_transport(geom='nonlinear', diam=5.009, well_depth=464.2, dipole=2.6, rot_relax=1.0)) species(name='SC3H5CO', atoms='O:1 H:5 C:4', thermo=(NASA([300.00, 1396.00], [ 7.76401404E-01, 4.26828436E-02, -3.37881191E-05, 1.39128174E-08, -2.33331638E-12, 1.29903132E+03, 1.98102013E+01]), NASA([1396.00, 5000.00], [ 1.29925654E+01, 1.22140721E-02, -4.19305277E-06, 6.52697685E-10, -3.79407376E-14, -2.74782380E+03, -4.51092470E+01])), transport=gas_transport(geom='nonlinear', diam=5.009, well_depth=464.2, dipole=2.6, rot_relax=1.0)) species(name='C2H5COCH3', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1454.00], [ 2.57048052E+00, 3.51446793E-02, -1.23849584E-05, -1.21280927E-09, 1.16163555E-12, -3.10194049E+04, 1.61395232E+01]), NASA([1454.00, 5000.00], [ 1.28183044E+01, 1.79874386E-02, -5.94194784E-06, 9.01636365E-10, -5.14993729E-14, -3.51711964E+04, -4.11609193E+01])), transport=gas_transport(geom='nonlinear', diam=5.413, well_depth=454.0, dipole=3.3, rot_relax=1.0), note='8/12/15') species(name='C2H5COCH2', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1396.00], [ 1.96643032E+00, 4.10271409E-02, -2.56193885E-05, 7.86244495E-09, -9.26825962E-13, -8.80149212E+03, 1.84803948E+01]), NASA([1396.00, 5000.00], [ 1.35979480E+01, 1.57187785E-02, -5.35200820E-06, 8.28428039E-10, -4.79645862E-14, -1.30111973E+04, -4.46215708E+01])), transport=gas_transport(geom='nonlinear', diam=5.413, well_depth=454.0, dipole=3.3, rot_relax=1.0)) species(name='CH2CH2COCH3', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1392.00], [ 2.36191763E+00, 3.50400641E-02, -1.70487065E-05, 3.09070210E-09, 2.80364847E-14, -6.02754073E+03, 1.95184512E+01]), NASA([1392.00, 5000.00], [ 1.17915603E+01, 1.70296457E-02, -5.75444256E-06, 8.86035114E-10, -5.11070778E-14, -9.70683178E+03, -3.25532787E+01])), transport=gas_transport(geom='nonlinear', diam=5.04, well_depth=440.584)) species(name='CH3CHCOCH3', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1438.00], [ 3.31082456E+00, 2.83712402E-02, -5.64603859E-06, -4.62626296E-09, 1.82954207E-12, -1.14602301E+04, 1.62217415E+01]), NASA([1438.00, 5000.00], [ 1.19651378E+01, 1.63142163E-02, -5.39879520E-06, 8.20454677E-10, -4.69197541E-14, -1.51990676E+04, -3.30142593E+01])), transport=gas_transport(geom='nonlinear', diam=5.04, well_depth=440.584)) species(name='C2H3COCH3', atoms='O:1 H:6 C:4', thermo=(NASA([300.00, 1390.00], [ 6.55910700E-01, 4.19405303E-02, -3.00269693E-05, 1.16578089E-08, -1.92100897E-12, -1.72216627E+04, 2.38412293E+01]), NASA([1390.00, 5000.00], [ 1.19989844E+01, 1.52616304E-02, -5.26018882E-06, 8.20774274E-10, -4.77834528E-14, -2.12170620E+04, -3.71383523E+01])), transport=gas_transport(geom='nonlinear', diam=5.413, well_depth=454.0, dipole=3.3, rot_relax=1.0)) species(name='CH3CHOOCOCH3', atoms='O:3 H:7 C:4', thermo=(NASA([300.00, 1411.00], [ 4.30171569E+00, 4.62273591E-02, -3.12564494E-05, 1.08627824E-08, -1.51478379E-12, -2.63732146E+04, 1.19724375E+01]), NASA([1411.00, 5000.00], [ 1.68056216E+01, 1.70791389E-02, -5.69439450E-06, 8.68878944E-10, -4.98008338E-14, -3.06718613E+04, -5.51178960E+01])), transport=gas_transport(geom='nonlinear', diam=5.698, well_depth=546.562)) species(name='CH2CHOOHCOCH3', atoms='O:3 H:7 C:4', thermo=(NASA([300.00, 1413.00], [ 4.45962223E+00, 4.67200276E-02, -3.15878907E-05, 1.06245787E-08, -1.38857032E-12, -1.84720686E+04, 1.29655977E+01]), NASA([1413.00, 5000.00], [ 1.78031394E+01, 1.60286227E-02, -5.38152372E-06, 8.25242310E-10, -4.74718968E-14, -2.30767899E+04, -5.87370258E+01])), transport=gas_transport(geom='nonlinear', diam=5.698, well_depth=546.562)) species(name='C2H5CHCO', atoms='O:1 H:6 C:4', thermo=(NASA([300.00, 1750.00], [-1.68041915E+01, 1.34070881E-01, -2.83296718E-04, 2.27251342E-07, -5.54477017E-11, -1.10933178E+04, 1.05210657E+02]), NASA([1750.00, 5000.00], [-2.04054192E+02, 2.93485418E-01, -1.15893504E-04, 1.95272114E-08, -1.19044441E-12, 8.23822880E+04, 1.21203635E+03])), transport=gas_transport(geom='nonlinear', diam=5.016, well_depth=436.95), note='SDT18') species(name='C5H10-1', atoms='H:10 C:5', thermo=(NASA([300.00, 1390.00], [-1.65023816E-01, 5.30727359E-02, -3.10861587E-05, 8.92413402E-09, -9.81619602E-13, -4.57363143E+03, 2.80570113E+01]), NASA([1390.00, 5000.00], [ 1.43624894E+01, 2.26076154E-02, -7.70500843E-06, 1.19329968E-09, -6.91126022E-14, -9.99915627E+03, -5.12512094E+01])), transport=gas_transport(geom='nonlinear', diam=5.489, well_depth=386.2, dipole=0.4, rot_relax=1.0)) species(name='C5H81-3', atoms='H:8 C:5', thermo=(NASA([300.00, 1385.00], [ 1.54882436E+00, 4.15042709E-02, -2.14359890E-05, 4.71145517E-09, -2.42142508E-13, 9.05636062E+03, 1.95665910E+01]), NASA([1385.00, 5000.00], [ 1.29945372E+01, 1.92678312E-02, -6.58966712E-06, 1.02295969E-09, -5.93441369E-14, 4.59040047E+03, -4.35689825E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=408.0, rot_relax=1.0), note='9/8/14') species(name='C5H9O1-3', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 1379.00], [ 2.49666166E+00, 5.20326105E-02, -3.09828268E-05, 9.02567482E-09, -1.04311127E-12, 1.54758549E+03, 1.70868328E+01]), NASA([1379.00, 5000.00], [ 1.78860333E+01, 2.04837367E-02, -7.16613461E-06, 1.12948597E-09, -6.62221468E-14, -4.33139568E+03, -6.72851315E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0), note='9/8/14') species(name='BC5H10', atoms='H:10 C:5', thermo=(NASA([300.00, 1389.00], [ 6.04882839E-01, 4.96635256E-02, -2.66571142E-05, 6.47312078E-09, -4.84017883E-13, -8.06312207E+03, 2.23818263E+01]), NASA([1389.00, 5000.00], [ 1.40426423E+01, 2.27915348E-02, -7.74902598E-06, 1.19814522E-09, -6.93127003E-14, -1.32160483E+04, -5.14469569E+01])), transport=gas_transport(geom='nonlinear', diam=5.55, well_depth=391.4, rot_relax=1.0), note='9/8/14') species(name='CC5H9-A', atoms='H:9 C:5', thermo=(NASA([300.00, 1393.00], [-6.78909715E-01, 5.37496002E-02, -3.61116825E-05, 1.28563411E-08, -1.92155723E-12, 1.87974429E+04, 3.12403382E+01]), NASA([1393.00, 5000.00], [ 1.38635892E+01, 2.06362872E-02, -7.05717373E-06, 1.09539676E-09, -6.35381849E-14, 1.36104251E+04, -4.72507189E+01])), transport=gas_transport(geom='nonlinear', diam=5.458, well_depth=396.8, rot_relax=1.0)) species(name='CC5H9-B', atoms='H:9 C:5', thermo=(NASA([300.00, 1392.00], [-6.91501860E-01, 5.09804846E-02, -2.96448293E-05, 8.28273022E-09, -8.57575066E-13, 1.07478467E+04, 2.76711552E+01]), NASA([1392.00, 5000.00], [ 1.35249511E+01, 2.14363755E-02, -7.35304116E-06, 1.14368637E-09, -6.64363518E-14, 5.41381916E+03, -5.00302394E+01])), transport=gas_transport(geom='nonlinear', diam=5.458, well_depth=396.8, rot_relax=1.0), note='9/8/14') species(name='AC5H9O-C', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 1382.00], [ 2.04951318E+00, 5.36584877E-02, -3.35086710E-05, 1.06174235E-08, -1.39224338E-12, -3.85112518E+02, 1.91077262E+01]), NASA([1382.00, 5000.00], [ 1.76789601E+01, 2.05915073E-02, -7.18764438E-06, 1.13116483E-09, -6.62505034E-14, -6.25146818E+03, -6.62131721E+01])), transport=gas_transport(geom='nonlinear', diam=5.458, well_depth=396.8, rot_relax=1.0)) species(name='CC5H9O-B', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 1377.00], [ 2.75614808E+00, 5.20514036E-02, -3.10966938E-05, 8.25895065E-09, -6.59917121E-13, -1.35162741E+03, 1.40990119E+01]), NASA([1377.00, 5000.00], [ 1.86974377E+01, 1.84542537E-02, -6.18682537E-06, 9.48850967E-10, -5.46203980E-14, -7.15897769E+03, -7.26540429E+01])), transport=gas_transport(geom='nonlinear', diam=5.458, well_depth=396.8, rot_relax=1.0), note='9/8/14') species(name='AC5H10', atoms='H:10 C:5', thermo=(NASA([300.00, 1392.00], [-5.39429136E-01, 5.44489715E-02, -3.32707895E-05, 1.03047694E-08, -1.28363329E-12, -6.53967251E+03, 2.90349986E+01]), NASA([1392.00, 5000.00], [ 1.41931279E+01, 2.26551019E-02, -7.70008627E-06, 1.19031326E-09, -6.88489604E-14, -1.19491010E+04, -5.10688681E+01])), transport=gas_transport(geom='nonlinear', diam=5.532, well_depth=386.6, dipole=0.5, rot_relax=1.0)) species(name='AC5H9-A2', atoms='H:9 C:5', thermo=(NASA([300.00, 1385.00], [-9.54047710E-01, 5.50153471E-02, -3.58307910E-05, 1.16444141E-08, -1.49086833E-12, 1.15959514E+04, 3.08476806E+01]), NASA([1385.00, 5000.00], [ 1.50019889E+01, 1.95965428E-02, -6.60205927E-06, 1.01535593E-09, -5.85454957E-14, 5.90081014E+03, -5.54528992E+01])), transport=gas_transport(geom='nonlinear', diam=5.458, well_depth=396.8, rot_relax=1.0)) species(name='AC5H9-C', atoms='H:9 C:5', thermo=(NASA([300.00, 1392.00], [-8.41372657E-01, 5.27157283E-02, -3.27334707E-05, 1.01974035E-08, -1.26084730E-12, 1.04321036E+04, 2.93316754E+01]), NASA([1392.00, 5000.00], [ 1.37918110E+01, 2.09644966E-02, -7.13793293E-06, 1.10480881E-09, -6.39628018E-14, 5.09555600E+03, -5.01391436E+01])), transport=gas_transport(geom='nonlinear', diam=5.458, well_depth=396.8, rot_relax=1.0)) species(name='AC5H9-D', atoms='H:9 C:5', thermo=(NASA([300.00, 1393.00], [-1.67398152E-01, 5.09876974E-02, -3.22615638E-05, 1.05911843E-08, -1.43705463E-12, 1.81792947E+04, 2.95710715E+01]), NASA([1393.00, 5000.00], [ 1.35607521E+01, 2.07514878E-02, -7.06608626E-06, 1.09362345E-09, -6.33083050E-14, 1.31896844E+04, -4.48718988E+01])), transport=gas_transport(geom='nonlinear', diam=5.458, well_depth=396.8, rot_relax=1.0)) species(name='B2E2M1OJ', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 2003.00], [ 5.64762692E+00, 3.43609862E-02, -5.60649548E-06, -5.19111402E-09, 1.73155461E-12, -6.65737793E+00, 3.13825267E+00]), NASA([2003.00, 5000.00], [ 1.35666458E+01, 2.56547934E-02, -9.37226256E-06, 1.52518398E-09, -9.15378763E-14, -3.58767067E+03, -4.27272791E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0)) species(name='B13DE2M', atoms='H:8 C:5', thermo=(NASA([300.00, 1397.00], [-4.72170009E-01, 5.59413257E-02, -4.50458826E-05, 1.96181377E-08, -3.52009647E-12, 7.14960489E+03, 2.56276807E+01]), NASA([1397.00, 5000.00], [ 1.40757545E+01, 1.82375566E-02, -6.20747687E-06, 9.60350919E-10, -5.55741525E-14, 2.40033881E+03, -5.12988284E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=408.0, rot_relax=1.0)) species(name='B13DE2MJ', atoms='H:7 C:5', thermo=(NASA([300.00, 1393.00], [-8.98037227E-01, 5.65174321E-02, -4.76107829E-05, 2.09672106E-08, -3.73076319E-12, 2.52881763E+04, 2.74966602E+01]), NASA([1393.00, 5000.00], [ 1.48413344E+01, 1.52425753E-02, -5.13559858E-06, 7.89787260E-10, -4.55353492E-14, 2.02661570E+04, -5.54474955E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=408.0, rot_relax=1.0)) species(name='B12DE3M', atoms='H:8 C:5', thermo=(NASA([300.00, 1388.00], [ 1.27860173E+00, 4.54917474E-02, -2.82334169E-05, 8.98449372E-09, -1.17220042E-12, 1.31637341E+04, 1.87039373E+01]), NASA([1388.00, 5000.00], [ 1.37093177E+01, 1.85726726E-02, -6.33115904E-06, 9.80719059E-10, -5.68099894E-14, 8.59518752E+03, -4.88749621E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=408.0, rot_relax=1.0), note='11/12/12THERM') species(name='B2E3M1OJ', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 2003.00], [ 5.64762692E+00, 3.43609862E-02, -5.60649548E-06, -5.19111402E-09, 1.73155461E-12, -6.65737793E+00, 3.13825267E+00]), NASA([2003.00, 5000.00], [ 1.35666458E+01, 2.56547934E-02, -9.37226256E-06, 1.52518398E-09, -9.15378763E-14, -3.58767067E+03, -4.27272791E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0)) species(name='TC4H8CHO', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 1397.00], [-9.58078294E-01, 6.42003258E-02, -4.70776827E-05, 1.75737698E-08, -2.64896151E-12, -6.86582501E+03, 3.33781112E+01]), NASA([1397.00, 5000.00], [ 1.79663933E+01, 1.94207117E-02, -6.67409451E-06, 1.03969221E-09, -6.04702651E-14, -1.33368585E+04, -6.79819424E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0), note='9/7/95THERM') species(name='O2C4H8CHO', atoms='O:3 H:9 C:5', thermo=(NASA([300.00, 1395.00], [ 1.91847699E+00, 6.67245869E-02, -4.80871046E-05, 1.78588690E-08, -2.71163880E-12, -2.49837984E+04, 2.38577867E+01]), NASA([1395.00, 5000.00], [ 2.12629904E+01, 2.14072282E-02, -7.38342949E-06, 1.15281523E-09, -6.71508438E-14, -3.16854524E+04, -7.99828703E+01])), transport=gas_transport(geom='nonlinear', diam=5.942, well_depth=588.531), note='9/7/95THERM') species(name='O2HC4H8CO', atoms='O:3 H:9 C:5', thermo=(NASA([300.00, 1394.00], [ 1.82607262E+00, 6.93466111E-02, -4.93125140E-05, 1.69848340E-08, -2.26117657E-12, -2.46578311E+04, 2.41167544E+01]), NASA([1394.00, 5000.00], [ 2.38219630E+01, 1.91411448E-02, -6.67919154E-06, 1.05127303E-09, -6.15876805E-14, -3.23093973E+04, -9.42580755E+01])), transport=gas_transport(geom='nonlinear', diam=5.942, well_depth=588.531), note='9/7/95THERM') species(name='C6H101-5', atoms='H:10 C:6', thermo=(NASA([300.00, 1413.00], [-1.01375402E+00, 6.38242808E-02, -4.40653860E-05, 1.58295163E-08, -2.30830701E-12, 7.94033696E+03, 3.25056094E+01]), NASA([1413.00, 5000.00], [ 1.60456030E+01, 2.34774145E-02, -7.85797929E-06, 1.20200542E-09, -6.90100029E-14, 2.11899382E+03, -5.88452460E+01])), transport=gas_transport(geom='nonlinear', diam=5.608, well_depth=337.788, rot_relax=1.0), note='4/12/13THERM') species(name='C6H9-A', atoms='H:9 C:6', thermo=(NASA([300.00, 1400.00], [-2.66715213E+00, 7.26196475E-02, -6.05323920E-05, 2.66000571E-08, -4.74613408E-12, 2.64415017E+04, 4.02220332E+01]), NASA([1400.00, 5000.00], [ 1.70842767E+01, 2.08842788E-02, -7.14529004E-06, 1.10943563E-09, -6.43676989E-14, 2.01040204E+04, -6.39326012E+01])), transport=gas_transport(geom='nonlinear', diam=5.564, well_depth=346.876, rot_relax=1.0), note='12/5/12THERM') species(name='H15DE25DM', atoms='H:14 C:8', thermo=(NASA([300.00, 1395.00], [-1.71853441E+00, 8.82613783E-02, -6.03140500E-05, 2.15862289E-08, -3.19690882E-12, -1.95255748E+03, 3.86048681E+01]), NASA([1395.00, 5000.00], [ 2.25355644E+01, 3.23955734E-02, -1.10270814E-05, 1.70640907E-09, -9.87758061E-14, -1.04808866E+04, -9.19784905E+01])), transport=gas_transport(geom='nonlinear', diam=5.29, well_depth=464.8, polar=10.32)) species(name='H15DE25DM-S', atoms='H:13 C:8', thermo=(NASA([300.00, 1395.00], [-2.04235551E+00, 8.66261688E-02, -5.99110976E-05, 2.15551630E-08, -3.18976697E-12, 1.50224279E+04, 3.96917763E+01]), NASA([1395.00, 5000.00], [ 2.21422958E+01, 3.06966055E-02, -1.04617380E-05, 1.62037747E-09, -9.38578511E-14, 6.56045671E+03, -9.04059585E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0)) species(name='H15DE25DM-A', atoms='H:13 C:8', thermo=(NASA([300.00, 1391.00], [-2.21863377E+00, 8.91652629E-02, -6.33360636E-05, 2.32007379E-08, -3.46329567E-12, 1.61971179E+04, 4.15116620E+01]), NASA([1391.00, 5000.00], [ 2.33282646E+01, 2.93694154E-02, -9.94258906E-06, 1.53368063E-09, -8.86030202E-14, 7.37319036E+03, -9.55902415E+01])), transport=gas_transport(geom='nonlinear', diam=4.037, well_depth=395.0, dipole=1.3, rot_relax=1.0)) species(name='H15DE25DM-AO', atoms='O:1 H:13 C:8', thermo=(NASA([300.00, 1378.00], [ 3.03691957E+00, 7.50640438E-02, -4.17779534E-05, 1.07915725E-08, -9.97734397E-13, 6.11649780E+03, 2.04746031E+01]), NASA([1378.00, 5000.00], [ 2.50985951E+01, 3.15085628E-02, -1.10076915E-05, 1.73332426E-09, -1.01557468E-13, -2.49465338E+03, -1.01097942E+02])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='H15DE25DM-SO', atoms='O:1 H:13 C:8', thermo=(NASA([300.00, 1388.00], [ 9.30464015E-01, 8.71669873E-02, -5.99582593E-05, 2.15026041E-08, -3.21687573E-12, 4.19310073E+03, 2.90924508E+01]), NASA([1388.00, 5000.00], [ 2.60152179E+01, 3.04295766E-02, -1.05676513E-05, 1.65746547E-09, -9.68470091E-14, -4.79568520E+03, -1.06442472E+02])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0)) species(name='H15DE2M-T', atoms='H:11 C:7', thermo=(NASA([300.00, 1389.00], [ 3.88856066E-01, 6.70215700E-02, -4.29671268E-05, 1.42489875E-08, -1.96105571E-12, 3.03627273E+04, 2.95444186E+01]), NASA([1389.00, 5000.00], [ 1.90144729E+01, 2.61932198E-02, -9.01183878E-06, 1.40455988E-09, -8.17075251E-14, 2.35551101E+04, -7.15568628E+01])), transport=gas_transport(geom='nonlinear', diam=5.5, well_depth=450.0, rot_relax=1.0)) species(name='IC4H7CHO', atoms='O:1 H:8 C:5', thermo=(NASA([300.00, 1391.00], [-1.20982776E+00, 5.92603375E-02, -4.26960089E-05, 1.60356164E-08, -2.49347521E-12, -1.56205327E+04, 3.53137305E+01]), NASA([1391.00, 5000.00], [ 1.59171638E+01, 1.93357284E-02, -6.70857943E-06, 1.05155191E-09, -6.14175906E-14, -2.16140735E+04, -5.67616631E+01])), transport=gas_transport(geom='nonlinear', diam=5.778, well_depth=476.0, dipole=2.6, rot_relax=1.0)) species(name='L-C6H4', atoms='H:4 C:6', thermo=(NASA([300.00, 1000.00], [ 2.95902250E-01, 5.80533180E-02, -6.77667560E-05, 4.33767620E-08, -1.14188640E-11, 6.00013710E+04, 2.23189700E+01]), NASA([1000.00, 3000.00], [ 1.27151820E+01, 1.38396620E-02, -4.37654400E-06, 3.15416360E-10, 4.66190260E-14, 5.70311480E+04, -3.94646000E+01])), transport=gas_transport(geom='nonlinear', diam=5.349, well_depth=412.3, rot_relax=1.0), note='H6W/94') species(name='C-C6H4', atoms='H:4 C:6', thermo=(NASA([300.00, 1000.00], [-3.09912680E+00, 5.40305640E-02, -4.08390040E-05, 1.07388370E-08, 9.80784900E-13, 5.22057110E+04, 3.74152070E+01]), NASA([1000.00, 3000.00], [ 1.38492090E+01, 7.88079200E-03, 1.82438360E-06, -2.11691660E-09, 3.74599770E-13, 4.74463400E+04, -5.04049530E+01])), transport=gas_transport(geom='nonlinear', diam=5.29, well_depth=464.8, polar=10.32), note='H6W/94') species(name='C6H3', atoms='H:3 C:6', thermo=(NASA([300.00, 1000.00], [ 1.17906190E+00, 5.55473600E-02, -7.30761680E-05, 5.20767360E-08, -1.50469640E-11, 8.56473120E+04, 1.91791990E+01]), NASA([1000.00, 3000.00], [ 5.81883430E+00, 2.79334080E-02, -1.78254270E-05, 5.37025360E-09, -6.17076270E-13, 8.51882500E+04, -9.21478270E-01])), transport=gas_transport(geom='nonlinear', diam=5.18, well_depth=357.0, rot_relax=1.0), note='H6W/94') species(name='C6H2', atoms='H:2 C:6', thermo=(NASA([300.00, 1000.00], [-1.59326240E+00, 8.05301450E-02, -1.48006490E-04, 1.33000310E-07, -4.53323130E-11, 8.32732270E+04, 2.79808730E+01]), NASA([1000.00, 3000.00], [ 1.32262810E+01, 7.39043020E-03, -2.27153810E-06, 2.58752170E-10, -5.53567410E-15, 8.05652580E+04, -4.12011760E+01])), transport=gas_transport(geom='linear', diam=5.2, well_depth=408.0, rot_relax=1.0), note='P1/93') species(name='C6H6', atoms='H:6 C:6', thermo=(NASA([200.00, 1000.00], [ 5.04818632E-01, 1.85020642E-02, 7.38345881E-05, -1.18135741E-07, 5.07210429E-11, 8.55247913E+03, 2.16412893E+01]), NASA([1000.00, 6000.00], [ 1.10809576E+01, 2.07176746E-02, -7.52145991E-06, 1.22320984E-09, -7.36091279E-14, 4.30641035E+03, -4.00413310E+01])), transport=gas_transport(geom='nonlinear', diam=5.23, well_depth=468.5, polar=10.3, rot_relax=1.0), note='G6/01') species(name='FULVENE', atoms='H:6 C:6', thermo=(NASA([200.00, 1000.00], [-7.18131910E-01, 3.79343120E-02, 1.13988370E-05, -4.13335030E-08, 1.80559270E-11, 2.42238250E+04, 2.78557140E+01]), NASA([1000.00, 5000.00], [ 1.11035250E+01, 2.06006850E-02, -7.53022240E-06, 1.23886950E-09, -7.54159760E-14, 2.03618430E+04, -3.66651970E+01])), transport=gas_transport(geom='nonlinear', diam=5.23, well_depth=468.5, rot_relax=1.0), note='0') species(name='C6H5', atoms='H:5 C:6', thermo=(NASA([200.00, 1000.00], [ 2.10306633E-01, 2.04745507E-02, 5.89743006E-05, -1.01534255E-07, 4.47105660E-11, 3.95468722E+04, 2.52910455E+01]), NASA([1000.00, 6000.00], [ 1.08444762E+01, 1.73212473E-02, -6.29233249E-06, 1.02369961E-09, -6.16216828E-14, 3.55598475E+04, -3.53735134E+01])), transport=gas_transport(geom='nonlinear', diam=5.349, well_depth=412.3, rot_relax=1.0), note='T04/02') species(name='C6H5OO', atoms='O:2 H:5 C:6', thermo=(NASA([300.00, 1403.00], [-2.99164672E+00, 7.03857150E-02, -6.34400574E-05, 2.91548920E-08, -5.30706938E-12, 1.41320240E+04, 4.20142955E+01]), NASA([1403.00, 5000.00], [ 1.67078262E+01, 1.62326229E-02, -5.47969630E-06, 8.43510060E-10, -4.86562431E-14, 8.14242915E+03, -6.08346973E+01])), transport=gas_transport(geom='nonlinear', diam=5.29, well_depth=464.8, polar=10.32), note='3/26/9THERM') species(name='C6H5OOH', atoms='O:2 H:6 C:6', thermo=(NASA([300.00, 1404.00], [-4.03105975E+00, 7.96101888E-02, -7.21655013E-05, 3.27610696E-08, -5.85584239E-12, -3.10973017E+03, 4.54324978E+01]), NASA([1404.00, 5000.00], [ 1.92317474E+01, 1.63154699E-02, -5.53448904E-06, 8.55059974E-10, -4.94583790E-14, -1.01971012E+04, -7.61674471E+01])), transport=gas_transport(geom='nonlinear', diam=5.29, well_depth=464.8, polar=10.32), note='3/26/9THERM') species(name='C6H5OH', atoms='O:1 H:6 C:6', thermo=(NASA([300.00, 1000.00], [-1.69565390E+00, 5.22712990E-02, -7.20240500E-06, -3.58596030E-08, 2.04490730E-11, -1.32841210E+04, 3.25421600E+01]), NASA([1000.00, 5000.00], [ 1.49120730E+01, 1.83781350E-02, -6.19831280E-06, 9.19832210E-10, -4.92095650E-14, -1.83751990E+04, -5.59241030E+01])), transport=gas_transport(geom='nonlinear', diam=5.5, well_depth=450.0, rot_relax=1.0), note='L4/84') species(name='C6H5O', atoms='O:1 H:5 C:6', thermo=(NASA([200.00, 1000.00], [-4.66204455E-01, 4.13443975E-02, 1.32412991E-05, -5.72872769E-08, 2.89763707E-11, 4.77858391E+03, 2.76990274E+01]), NASA([1000.00, 6000.00], [ 1.37221720E+01, 1.74688771E-02, -6.35504520E-06, 1.03492308E-09, -6.23410504E-14, 2.87274751E+02, -4.88181680E+01])), transport=gas_transport(geom='nonlinear', diam=5.5, well_depth=450.0, rot_relax=1.0), note='T05/02') species(name='C6H4OH', atoms='O:1 H:5 C:6', thermo=(NASA([300.00, 1402.00], [-5.99875435E+00, 8.59063379E-02, -9.12525636E-05, 4.72275890E-08, -9.35576749E-12, 1.78621926E+04, 4.99931427E+01]), NASA([1402.00, 5000.00], [ 1.73187560E+01, 1.36366984E-02, -4.68316332E-06, 7.29071204E-10, -4.23805358E-14, 1.14990276E+04, -6.89986593E+01])), transport=gas_transport(geom='nonlinear', diam=5.29, well_depth=464.8, polar=10.32), note='4/9/9THERM') species(name='OC6H4OH', atoms='O:2 H:5 C:6', thermo=(NASA([300.00, 1403.00], [-8.02205657E+00, 1.09403210E-01, -1.23489276E-04, 6.56286805E-08, -1.31527870E-11, -1.55949156E+04, 5.72175202E+01]), NASA([1403.00, 5000.00], [ 2.22718210E+01, 1.21038561E-02, -4.18429526E-06, 6.54475399E-10, -3.81746504E-14, -2.34827539E+04, -9.61035467E+01])), transport=gas_transport(geom='nonlinear', diam=5.64, well_depth=621.1, rot_relax=1.0), note='4/9/9THERM') species(name='O-C6H4O2', atoms='O:2 H:4 C:6', thermo=(NASA([270.00, 1370.00], [-2.36179712E+00, 6.86058343E-02, -6.39129516E-05, 3.06903009E-08, -5.97357785E-12, -1.26704431E+04, 3.53724482E+01]), NASA([1370.00, 3000.00], [ 1.23614349E+01, 2.40491397E-02, -1.16529057E-05, 2.71332785E-09, -2.47593219E-13, -1.67079717E+04, -4.00310857E+01])), transport=gas_transport(geom='nonlinear', diam=5.5, well_depth=450.0, rot_relax=1.0), note='AK0405') species(name='P-C6H4O2', atoms='O:2 H:4 C:6', thermo=(NASA([270.00, 1370.00], [-2.43170113E+00, 6.87937608E-02, -6.41382837E-05, 3.08126855E-08, -5.99832072E-12, -1.65696994E+04, 3.48309430E+01]), NASA([1370.00, 3000.00], [ 1.23423732E+01, 2.40612690E-02, -1.16565184E-05, 2.71393504E-09, -2.47643065E-13, -2.06185312E+04, -4.08244024E+01])), transport=gas_transport(geom='nonlinear', diam=5.5, well_depth=450.0, rot_relax=1.0), note='AK0405') species(name='O-OC6H5OJ', atoms='O:2 H:5 C:6', thermo=(NASA([300.00, 1400.00], [-2.65459198E+00, 7.17179095E-02, -6.31552372E-05, 2.81132946E-08, -4.97463333E-12, 6.45283150E+03, 3.81123139E+01]), NASA([1400.00, 5000.00], [ 1.84625733E+01, 1.57607263E-02, -5.44671499E-06, 8.51765760E-10, -4.96759541E-14, -1.72770226E+02, -7.28742484E+01])), transport=gas_transport(geom='nonlinear', diam=5.5, well_depth=450.0, rot_relax=1.0), note='WKM') species(name='P-OC6H5OJ', atoms='O:2 H:5 C:6', thermo=(NASA([300.00, 1400.00], [-3.29683290E+00, 7.27365977E-02, -6.36158220E-05, 2.80683553E-08, -4.92279426E-12, 6.73402222E+03, 4.09349895E+01]), NASA([1400.00, 5000.00], [ 1.82799770E+01, 1.59280974E-02, -5.50765220E-06, 8.61649836E-10, -5.02677539E-14, -6.25907994E+01, -7.25809444E+01])), transport=gas_transport(geom='nonlinear', diam=5.5, well_depth=450.0, rot_relax=1.0), note='WKM') species(name='P-C6H3O2', atoms='O:2 H:3 C:6', thermo=(NASA([270.00, 1290.00], [-1.57852347E+00, 6.55376473E-02, -6.50308721E-05, 3.32026554E-08, -6.86665555E-12, 1.51750093E+04, 3.31518638E+01]), NASA([1290.00, 3000.00], [ 1.22963699E+01, 2.15055142E-02, -1.07516136E-05, 2.57528163E-09, -2.41023652E-13, 1.15428998E+04, -3.72584002E+01])), transport=gas_transport(geom='nonlinear', diam=5.5, well_depth=450.0, rot_relax=1.0), note='AK0505') species(name='C5H6', atoms='H:6 C:5', thermo=(NASA([200.00, 1000.00], [ 8.61089570E-01, 1.48040310E-02, 7.21088950E-05, -1.13380550E-07, 4.86899720E-11, 1.48017550E+04, 2.13534530E+01]), NASA([1000.00, 6000.00], [ 9.97578480E+00, 1.89055430E-02, -6.84114610E-06, 1.10993400E-09, -6.66802360E-14, 1.10816930E+04, -3.22094540E+01])), transport=gas_transport(geom='linear', diam=5.2, well_depth=408.0, rot_relax=1.0), note='T1/90') species(name='C5H5', atoms='H:5 C:5', thermo=(NASA([298.15, 969.35], [-3.97555452E+00, 7.41370991E-02, -1.11803345E-04, 9.04628776E-08, -2.80999747E-11, 3.01769405E+04, 3.67153636E+01]), NASA([969.35, 3500.00], [ 1.33675715E+00, 3.24793912E-02, -1.67587774E-05, 4.03514137E-09, -3.70739036E-13, 3.00730524E+04, 1.60315806E+01])), transport=gas_transport(geom='linear', diam=5.2, well_depth=408.0, rot_relax=1.0), note='TAK0505') species(name='C5H6-L', atoms='H:6 C:5', thermo=(NASA([300.00, 1372.00], [ 3.58448213E+00, 3.24459626E-02, -1.70150991E-05, 4.22715914E-09, -4.18452556E-13, 2.76514681E+04, 9.60644208E+00]), NASA([1372.00, 5000.00], [ 1.29600892E+01, 1.48953758E-02, -5.23622902E-06, 8.27916389E-10, -4.86464523E-14, 2.38180800E+04, -4.25312093E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=408.0, rot_relax=1.0), note='2/5/9THERM') species(name='C#CCVCCJ', atoms='H:5 C:5', thermo=(NASA([300.00, 1396.00], [-6.16143558E-01, 5.06466579E-02, -4.48561743E-05, 2.02459419E-08, -3.64542145E-12, 4.71532377E+04, 2.71623299E+01]), NASA([1396.00, 5000.00], [ 1.41230912E+01, 1.14233190E-02, -3.95851276E-06, 6.20128961E-10, -3.62097887E-14, 4.25158384E+04, -5.02942871E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=408.0, rot_relax=1.0), note='GLAR') species(name='C5H7', atoms='H:7 C:5', thermo=(NASA([300.00, 1377.00], [-6.75118368E+00, 6.06461693E-02, -4.01260152E-05, 1.22051562E-08, -1.33459844E-12, 2.01365277E+04, 5.62694938E+01]), NASA([1377.00, 5000.00], [ 1.36630213E+01, 1.68061358E-02, -5.98746539E-06, 9.55341072E-10, -5.64951981E-14, 1.27238941E+04, -5.46331286E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=408.0, rot_relax=1.0), note='1/22/9WKM') species(name='CVCCJCVC', atoms='H:7 C:5', thermo=(NASA([300.00, 1388.00], [-2.94595603E+00, 5.68783623E-02, -4.31336497E-05, 1.68169537E-08, -2.67926433E-12, 2.35156925E+04, 3.98188778E+01]), NASA([1388.00, 5000.00], [ 1.40879309E+01, 1.62398907E-02, -5.64768950E-06, 8.86857524E-10, -5.18698993E-14, 1.76798698E+04, -5.13735038E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=408.0, rot_relax=1.0), note='3/1/95Z&B') species(name='CVCCVCCJ', atoms='H:7 C:5', thermo=(NASA([300.00, 1386.00], [-1.60087476E+00, 5.38764703E-02, -3.96302225E-05, 1.49599474E-08, -2.31995284E-12, 2.31199746E+04, 3.35492960E+01]), NASA([1386.00, 5000.00], [ 1.47302883E+01, 1.59030900E-02, -5.57729508E-06, 8.80604825E-10, -5.16963733E-14, 1.74050791E+04, -5.42670706E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=408.0, rot_relax=1.0), note='Z&B') species(name='CVCCJCVCOH', atoms='O:1 H:7 C:5', thermo=(NASA([300.00, 1397.00], [-2.91175436E+00, 6.69362484E-02, -5.71603047E-05, 2.48753749E-08, -4.33243894E-12, 1.96441523E+03, 4.17454344E+01]), NASA([1397.00, 5000.00], [ 1.67465815E+01, 1.58357240E-02, -5.44954706E-06, 8.49881387E-10, -4.94743246E-14, -4.30972870E+03, -6.19378748E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0), note='10/6/95Z&B') species(name='HOCVCCVO', atoms='O:2 H:4 C:3', thermo=(NASA([300.00, 1413.00], [-2.01837189E+00, 6.26539783E-02, -6.73359280E-05, 3.39430425E-08, -6.48917648E-12, -3.31367523E+04, 3.18162860E+01]), NASA([1413.00, 5000.00], [ 1.66505478E+01, 6.11745137E-03, -2.09080785E-06, 3.24985683E-10, -1.88875073E-14, -3.82179939E+04, -6.36794754E+01])), transport=gas_transport(geom='nonlinear', diam=4.662, well_depth=435.2, dipole=2.7, rot_relax=1.0), note='1/26/9WKM') species(name='CVCCVCCOH', atoms='O:1 H:8 C:5', thermo=(NASA([300.00, 1396.00], [-5.31488384E-01, 6.06983915E-02, -4.81499862E-05, 2.00308244E-08, -3.38987282E-12, -1.03301302E+04, 3.07961436E+01]), NASA([1396.00, 5000.00], [ 1.63079670E+01, 1.79957763E-02, -6.03115896E-06, 9.23992259E-10, -5.31254053E-14, -1.58204603E+04, -5.84137244E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0), note='1/23/9WKM') species(name='OC5H7O', atoms='O:2 H:7 C:5', thermo=(NASA([300.00, 1375.00], [ 4.88394767E+00, 4.03401300E-02, -1.97774150E-05, 3.68903501E-09, -3.40202384E-14, -2.35295942E+04, 9.97070337E+00]), NASA([1375.00, 5000.00], [ 1.65416953E+01, 1.86677673E-02, -6.44836048E-06, 1.00787611E-09, -5.87521858E-14, -2.82017168E+04, -5.47258181E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0), note='1/22/9WKM') species(name='OC4H6O', atoms='O:2 H:6 C:4', thermo=(NASA([300.00, 1382.00], [ 4.21628848E+00, 3.57422725E-02, -2.04226185E-05, 5.63821367E-09, -5.88888993E-13, -3.72055911E+04, 1.02814620E+01]), NASA([1382.00, 5000.00], [ 1.41894774E+01, 1.53345510E-02, -5.24594862E-06, 8.14655154E-10, -4.72759368E-14, -4.10001835E+04, -4.43771751E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0), note='1/23/9WKM') species(name='OC4H5O', atoms='O:2 H:5 C:4', thermo=(NASA([300.00, 1388.00], [ 4.60550978E+00, 3.30498712E-02, -2.13102363E-05, 7.37021089E-09, -1.08289438E-12, -1.85460831E+04, 1.01599453E+01]), NASA([1388.00, 5000.00], [ 1.32138775E+01, 1.37339051E-02, -4.62639517E-06, 7.10941370E-10, -4.09538499E-14, -2.16535271E+04, -3.64185255E+01])), transport=gas_transport(geom='nonlinear', diam=5.2, well_depth=496.0, rot_relax=1.0), note='1/23/9WKM') species(name='O2CCHOOJ', atoms='O:4 H:1 C:2', thermo=(NASA([300.00, 1682.00], [ 8.91497688E+00, 8.60571847E-03, 5.24416766E-07, -2.79301331E-09, 7.62963051E-13, -3.40867754E+04, -8.72978273E+00]), NASA([1682.00, 5000.00], [ 1.09910849E+01, 7.46985861E-03, -2.75568271E-06, 4.51353051E-10, -2.72108652E-14, -3.51335323E+04, -2.11652231E+01])), transport=gas_transport(geom='nonlinear', diam=4.41, well_depth=470.6, rot_relax=1.5), note='Z&B') species(name='HOCVCCJVO', atoms='O:2 H:3 C:3', thermo=(NASA([300.00, 1414.00], [ 6.07270082E-01, 4.96011303E-02, -5.32300885E-05, 2.68392951E-08, -5.13094510E-12, -1.58814562E+04, 1.94817133E+01]), NASA([1414.00, 5000.00], [ 1.52720985E+01, 5.02586331E-03, -1.68408578E-06, 2.58390706E-10, -1.48849424E-14, -1.98506828E+04, -5.54641734E+01])), transport=gas_transport(geom='nonlinear', diam=4.662, well_depth=435.2, dipole=2.7, rot_relax=1.0), note='1/26/9WKM') species(name='C5H5OH', atoms='O:1 H:6 C:5', thermo=(NASA([300.00, 1398.00], [-4.26822012E+00, 6.62446749E-02, -5.68494038E-05, 2.46858526E-08, -4.26820696E-12, -5.75581338E+03, 4.47962850E+01]), NASA([1398.00, 5000.00], [ 1.53433477E+01, 1.50754059E-02, -5.13553582E-06, 7.95807816E-10, -4.61311517E-14, -1.19645453E+04, -5.85204430E+01])), transport=gas_transport(geom='nonlinear', diam=5.5, well_depth=450.0, rot_relax=1.0), note='5/2/91THE.M') species(name='C5H5O', atoms='O:1 H:5 C:5', thermo=(NASA([300.00, 1392.00], [-2.83112840E+00, 5.67277287E-02, -4.44757303E-05, 1.74924447E-08, -2.76004847E-12, 2.04992154E+04, 3.69634411E+01]), NASA([1392.00, 5000.00], [ 1.48322894E+01, 1.40483376E-02, -4.92302051E-06, 7.77041219E-10, -4.56103939E-14, 1.45523665E+04, -5.73228191E+01])), transport=gas_transport(geom='nonlinear', diam=5.5, well_depth=450.0, rot_relax=1.0), note='5/16/90THERM') species(name='C5H4OH', atoms='O:1 H:5 C:5', thermo=(NASA([200.00, 1000.00], [-1.28398054E+00, 4.90298511E-02, -1.35844414E-05, -2.92983743E-08, 1.90820619E-11, 6.37364803E+03, 3.08073591E+01]), NASA([1000.00, 6000.00], [ 1.33741248E+01, 1.51996469E-02, -5.45685046E-06, 8.80944866E-10, -5.27493258E-14, 2.20358027E+03, -4.59569069E+01])), transport=gas_transport(geom='nonlinear', diam=5.5, well_depth=450.0, rot_relax=1.0), note='T8/99') species(name='C5H4O', atoms='O:1 H:4 C:5', thermo=(NASA([200.00, 1000.00], [ 2.64576497E-01, 3.34873827E-02, 1.67738470E-06, -2.96207455E-08, 1.54431476E-11, 5.11159287E+03, 2.35409513E+01]), NASA([1000.00, 6000.00], [ 1.00806824E+01, 1.61143465E-02, -5.83314509E-06, 9.46759320E-10, -5.68972206E-14, 1.94364771E+03, -2.94521623E+01])), transport=gas_transport(geom='nonlinear', diam=5.5, well_depth=450.0, rot_relax=1.0), note='T8/99') species(name='C5H3O', atoms='O:1 H:3 C:5', thermo=(NASA([300.00, 1500.00], [-3.03242604E+00, 5.43937201E-02, -4.95018348E-05, 2.25523751E-08, -4.10727920E-12, 3.35644081E+04, 3.78374823E+01]), NASA([1500.00, 3500.00], [ 1.19961781E+01, 1.34287065E-02, -5.90045309E-06, 1.22553862E-09, -9.86114716E-14, 2.89592010E+04, -4.07548249E+01])), transport=gas_transport(geom='nonlinear', diam=5.357, well_depth=511.398, rot_relax=1.0), note='TAK0905') species(name='CJVCCVCCVO', atoms='O:1 H:5 C:5', thermo=(NASA([300.00, 1396.00], [-5.06628841E-01, 6.04671965E-02, -5.97396749E-05, 2.96804228E-08, -5.76240010E-12, 2.42765544E+04, 2.82994148E+01]), NASA([1396.00, 5000.00], [ 1.62360823E+01, 1.18297101E-02, -4.11454219E-06, 6.46026823E-10, -3.77767639E-14, 1.93499885E+04, -5.83498817E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0), note='2/5/9THERM') species(name='CVCCVCCJVO', atoms='O:1 H:5 C:5', thermo=(NASA([300.00, 1399.00], [-2.18492198E-01, 5.92100223E-02, -5.89241174E-05, 2.97411920E-08, -5.85244770E-12, 1.20600764E+04, 2.55968530E+01]), NASA([1399.00, 5000.00], [ 1.53178248E+01, 1.27352911E-02, -4.35882964E-06, 6.76912763E-10, -3.92771371E-14, 7.60582726E+03, -5.43599625E+01])), transport=gas_transport(geom='nonlinear', diam=5.664, well_depth=523.2, dipole=1.7, rot_relax=1.0), note='2/5/9THERM') species(name='CJVCCVO', atoms='O:1 H:3 C:3', thermo=(NASA([300.00, 1402.00], [ 1.46654466E+00, 3.23390476E-02, -3.05588208E-05, 1.44081861E-08, -2.65600505E-12, 1.78850058E+04, 1.80850321E+01]), NASA([1402.00, 5000.00], [ 1.07482537E+01, 6.19822688E-03, -2.06130981E-06, 3.14418872E-10, -1.80309517E-14, 1.51410162E+04, -3.01266033E+01])), transport=gas_transport(geom='nonlinear', diam=4.12, well_depth=443.2, rot_relax=1.0), note='4/8/94THERM') #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \KINETICS_MODULE: \H2_O2 # \MODCOMMENTS: # \MODWARNINGS: # \MODSUBMECHS: # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \H2 # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1 three_body_reaction('H2 + M <=> H + H + M', [4.577000e+19, -1.4, 104400.0], efficiencies='H2O:12.0 HE:0.83 C2H6:3.0 CO:1.9 CH4:2.0 H2:2.5 CO2:3.8') # \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # \SITE: \UNDEF # Reaction 2 reaction('H2 + O <=> H + OH', [5.080000e+04, 2.67, 6292.0]) # \AUTHOR: AK !\REF:SUTHERLAND ET AL., 21ST SYMPOSIUM, P. 929 (1986) !\COMMENT: # Reaction 3 reaction('H2 + OH <=> H + H2O', [4.380000e+13, 0.0, 6990.0]) # \AUTHOR: AK !\REF:LAM ET AL. SUBMITTED IJCK !\COMMENT # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \H2 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \O2 # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 4 three_body_reaction('O + O + M <=> O2 + M', [6.165000e+15, -0.5, 0.0], efficiencies='H2O:12.0 HE:0.83 C2H6:3.0 AR:0.83 CO:1.9 CH4:2.0 H2:2.5 CO2:3.8') # \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 5 reaction('O2 + H <=> O + OH', [1.040000e+14, 0.0, 15286.0]) # \AUTHOR: AK !\REF: HONG ET AL. PROC. OF THE COMB. INST. 33 (2011) 309316 !\COMMENT: 2 PARAMETER FIT # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \O2 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \H2O # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 6 three_body_reaction('H + OH + M <=> H2O + M', [3.500000e+22, -2.0, 0.0], efficiencies='H2O:3.65 C2H6:3.0 CH4:2.0 H2:0.73 AR:0.38') # \AUTHOR: AK !\REF: LI IJCK 36: 566575, 2004 !\COMMENT:OPTIMISED TO FIT H2 AND CH4 FLAMES DATA # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 7 reaction('O + H2O <=> OH + OH', [6.700000e+07, 1.704, 14986.8]) # \AUTHOR: AK !\REF: SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 8 three_body_reaction('O + H + M <=> OH + M', [4.714000e+18, -1.0, 0.0], efficiencies='H2O:12.0 HE:0.75 C2H6:3.0 AR:0.75 CO:1.5 CH4:2.0 H2:2.5 CO2:2.0') # \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # 3RD BODY COLLIDER EFFICIENCIES # =========================================================================================================== # \SUBSPECIES: \OHV # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 9 three_body_reaction('H + O + M <=> OHV + M', [1.500000e+13, 0.0, 5975.0], efficiencies='H2O:6.5 H2:1.0 O2:0.4 AR:0.35 N2:0.4') # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \DEACTIVATION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 10 reaction('OHV + H2O <=> OH + H2O', [5.930000e+12, 0.5, -860.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: # Reaction 11 reaction('OHV + H2 <=> OH + H2', [2.950000e+12, 0.5, -444.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: # Reaction 12 reaction('OHV + N2 <=> OH + N2', [1.080000e+11, 0.5, -1242.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: # Reaction 13 reaction('OHV + OH <=> OH + OH', [6.010000e+12, 0.5, -764.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: # Reaction 14 reaction('OHV + H <=> OH + H', [1.310000e+12, 0.5, -167.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: # Reaction 15 reaction('OHV + AR <=> OH + AR', [1.690000e+12, 0.0, 4135.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: # Reaction 16 reaction('OHV <=> OH', [1.450000e+06, 0.0, 0.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: # Reaction 17 reaction('OHV + O2 <=> OH + O2', [2.100000e+12, 0.5, -478.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: # Reaction 18 reaction('OHV + CO2 <=> OH + CO2', [2.750000e+12, 0.5, -968.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: # Reaction 19 reaction('OHV + CO <=> OH + CO', [3.230000e+12, 0.5, -787.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: # Reaction 20 reaction('OHV + CH4 <=> OH + CH4', [3.360000e+12, 0.5, -635.0]) # \AUTHOR: AK !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \OHV # =========================================================================================================== # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \H2O # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \H2O2 # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # H2O2(+H2O)<=>OH+OH(+H2O) 2.000E+012 0.900 48749.0 !\AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011)!\COMMENT: RATE CONSTANT IS FOR N2 # LOW/ 1.865E+025 -2.300 48749.0/ # TROE/ 5.100E-001 1.000E-030 1.000E+030/ # Reaction 21 falloff_reaction('H2O2 (+ M) <=> OH + OH (+ M)', kf=[2.000000e+12, 0.9, 48749.0], kf0=[2.490000e+24, -2.3, 48749.0], efficiencies='H2O:7.65 HE:0.65 O2:1.2 CO:2.8 H2O2:7.7 H2:3.7 CO2:1.6 N2:1.5', falloff=Troe(A=0.43, T3=1e-30, T1=1e+30)) # \AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011)!\COMMENT: RATE CONSTANT IS FOR N2, !\COMMENT: EFFICIENCIS OF H2O FROM THE SAME REF, # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 22 reaction('H2O2 + H <=> H2O + OH', [2.410000e+13, 0.0, 3970.0]) # \AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 23 reaction('H2O2 + H <=> H2 + HO2', [2.150000e+10, 1.0, 6000.0]) # \AUTHOR: AK !\REF: ELLINGSON J. PHYS. CHEM. (2007) 111, (51), 13554-13566 !\COMMENT: # Reaction 24 reaction('H2O2 + O <=> OH + HO2', [9.550000e+06, 2.0, 3970.0]) # \AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 25 reaction('H2O2 + OH <=> H2O + HO2', [1.740000e+12, 0.0, 318.0], options='duplicate') # \AUTHOR: AK !\REF: HONG ET AL. J. PHYS. CHEM. A 114 (2010) 5718-5727 !\COMMENT: # Reaction 26 reaction('H2O2 + OH <=> H2O + HO2', [7.590000e+13, 0.0, 7269.0], options='duplicate') # \AUTHOR: !\REF: !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 27 reaction('HO2 + H <=> OH + OH', [7.079000e+13, 0.0, 295.0]) # \AUTHOR: KPS !\REF: NOT A CLUE WHAT REFERENCE IS HERE AS MECHANISM IS A MESS !\COMMENT: WARNING # Reaction 28 reaction('HO2 + H <=> H2 + O2', [1.140200e+10, 1.0827, 553.78]) # \AUTHOR: AK !\REF:MICHAEL SUTHERLAND 2000 !\COMMENT: # Reaction 29 reaction('HO2 + O <=> OH + O2', [3.250000e+13, 0.0, 0.0]) # \AUTHOR: AK !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) # Reaction 30 reaction('OH + HO2 <=> H2O + O2', [7.000000e+12, 0.0, -1092.96], options='duplicate') # \AUTHOR: ?? !\REF: hong pci 2013 1015C !\COMMENT: WARNING # Reaction 31 reaction('OH + HO2 <=> H2O + O2', [4.500000e+14, 0.0, 10929.6], options='duplicate') # \AUTHOR: !\REF: !\COMMENT: # Reaction 32 reaction('HO2 + HO2 <=> H2O2 + O2', [1.000000e+14, 0.0, 11040.883], options='duplicate') # \AUTHOR: AK !\REF: hong pci 2013, kapel 2002 !\COMMENT: WARNING # Reaction 33 reaction('HO2 + HO2 <=> H2O2 + O2', [1.900000e+11, 0.0, -1408.9248], options='duplicate') # \AUTHOR: !\REF: !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 34 falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', kf=[4.650000e+12, 0.44, 0.0], kf0=[1.737000e+19, -1.23, 0.0], efficiencies='HE:0.64 H2O:10.0 C2H6:3.0 AR:0.5 CO:1.9 CH4:2.0 H2:1.3 CO2:3.8', falloff=Troe(A=0.67, T3=1e-30, T1=1e+30, T2=1e+30)) # \AUTHOR: AK !\REF:FERNANDES PCCP 2008 !COMMENT: Efficiencis of AR and HE derived from seperated reactions, # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # H+O2(+AR)<=>HO2(+AR) 4.650E+012 0.440 0.0 !\AUTHOR: AK !\REF: BATES ET AL. PCCP 3 (2001) 2337-2342 !\COMMENT: WARNING: HAS BEEN REMOVED FROM LATEST VERSION OF KZ MECHANISM # LOW/ 6.810E+018 -1.200 0.0/ # TROE/ 7.000E-001 1.000E-030 1.000E+030 1.000E+030/ # H+O2(+HE)<=>HO2(+HE) 4.650E+012 0.440 0.0 !\AUTHOR: AK !\REF: ?? NOT WELL DEFINED IN MECHANISM?! !\COMMENT: WARNING: LPL OF ABOVE RATE CONSTANT OR THIS ONE HAS BEEN MULTIPLIED BY 1.5 # LOW/ 9.192E+018 -1.200 0.0/ # TROE/ 5.900E-001 1.000E-030 1.000E+030 1.000E+030/ # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \H2O2 # ---------------------------------------------------------------------------------------------------------------------------------- # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \END_KINETICS_MODULE: \H2_O2 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \KINETICS_MODULE: \C1 # \MODCOMMENTS: # \MODWARNINGS: # \MODSUBMECHS: CO, CH2O, CH4, # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \CO # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 35 falloff_reaction('CO + O (+ M) <=> CO2 (+ M)', kf=[1.362000e+10, 0.0, 2384.0], kf0=[1.173000e+24, -2.79, 4191.0], efficiencies='H2O:12.0 HE:0.7 AR:0.7 CO:1.75 H2:2.0 CO2:3.6') # \AUTHOR: ?? !\REF: MEULLER 99 * 0.76 # LOW-PRESSURE-LIMIT # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 36 reaction('CO + OH <=> CO2 + H', [7.015000e+04, 2.053, -355.7], options='duplicate') # \AUTHOR: ?? !\REF: JOSHI AND WANG IJCK (2006), 38, (1), 57-73. !\COMMENT: # Reaction 37 reaction('CO + OH <=> CO2 + H', [5.757000e+12, -0.664, 331.8], options='duplicate') # \AUTHOR: !\REF: !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 38 reaction('CO + HO2 <=> CO2 + OH', [1.570000e+05, 2.18, 17940.0]) # \AUTHOR: ?? !\REF: YOU ET AL. J. PHYS. CHEM. A 2007, 111, 4031-4042 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 39 reaction('CO + O2 <=> CO2 + O', [1.119000e+12, 0.0, 47700.0]) # \AUTHOR: ?? !\REF: 86TSA/ HAM * 0.44 !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \CO2 # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADIDTION\H \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 40 reaction('H + CO2 <=> OCHO', [7.500000e+13, 0.0, 29000.0]) # \AUTHOR: ?? !\REF: CURRAN ESTIMATE !\COMMENT: WARNING # =========================================================================================================== # \ENDSUBSPECIES: \CO2 # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \HOCO # =========================================================================================================== # Reaction 41 pdep_arrhenius('HOCO <=> CO + OH', [(0.001, 'atm'), 1.550000e-08, 2.93, 8768.0], [(0.003, 'atm'), 1.770000e+03, 0.34, 18076.0], [(0.0296, 'atm'), 2.020000e+13, -1.87, 22755.0], [(0.0987, 'atm'), 1.680000e+18, -3.05, 24323.0], [(0.2961, 'atm'), 2.500000e+24, -4.63, 27067.0], [(0.9869, 'atm'), 4.540000e+26, -5.12, 27572.0], [(2.9607, 'atm'), 7.120000e+28, -5.6, 28535.0], [(9.869, 'atm'), 5.480000e+29, -5.7, 28899.0], [(29.607, 'atm'), 9.890000e+31, -6.19, 30518.0], [(98.69, 'atm'), 5.740000e+33, -6.53, 32068.0], [(296.07, 'atm'), 2.610000e+33, -6.29, 32231.0], [(986.9, 'atm'), 6.300000e+32, -5.96, 32470.0]) # \AUTHOR: ?? !\REF: JOHN R. BARKER CALCULATION 7/ 3/ 2013 !\COMMENT: WARNING: RATE CONSTANTS FROM PRIVATE COMMUNICATION WITH JOHN BARKER. # Reaction 42 pdep_arrhenius('HOCO <=> CO2 + H', [(0.001, 'atm'), 4.758000e+18, -3.817, 17676.0], [(0.003, 'atm'), 2.225000e+20, -4.149, 19037.0], [(0.0099, 'atm'), 7.564000e+21, -4.434, 20325.0], [(0.0296, 'atm'), 9.107000e+24, -5.189, 22419.0], [(0.0987, 'atm'), 3.144000e+29, -6.376, 25233.0], [(0.2961, 'atm'), 1.150000e+32, -7.037, 26662.0], [(0.9869, 'atm'), 1.069000e+36, -8.107, 29064.0], [(2.9607, 'atm'), 2.438000e+36, -8.153, 29336.0], [(9.869, 'atm'), 6.663000e+35, -7.919, 29217.0], [(29.607, 'atm'), 1.723000e+38, -8.506, 31273.0], [(98.69, 'atm'), 3.007000e+41, -9.29, 33966.0], [(296.07, 'atm'), 6.767000e+36, -7.832, 31613.0], [(986.9, 'atm'), 1.897000e+38, -8.047, 34240.0]) # \AUTHOR: ?? !\REF: JOHN R. BARKER CALCULATION 7/ 3/ 2013 !\COMMENT: WARNING: RATE CONSTANTS FROM PRIVATE COMMUNICATION WITH JOHN BARKER. # =========================================================================================================== # \ENDUBSPECIES: \HOCO # =========================================================================================================== # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \CO # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \CH4 # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 43 falloff_reaction('CH3 + H (+ M) <=> CH4 (+ M)', kf=[1.270000e+16, -0.63, 383.0], kf0=[2.477000e+33, -4.76, 2440.0], efficiencies='H2O:6.0 HE:0.7 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0)) # \AUTHOR: ?? !\REF: GRI MECHANISM !\COMMENT: WARNING: WHAT IS REFERENCE FOR GRI MECHANISM? # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 44 reaction('CH4 + H <=> CH3 + H2', [6.140000e+05, 2.5, 9587.0]) # \AUTHOR: !\REF: BAULCH, D.L.; ET AL.,J. PHYS. CHEM. REF. DATA (2005) !\COMMENT: # Reaction 45 reaction('CH4 + O <=> CH3 + OH', [1.020000e+09, 1.5, 8600.0]) # \AUTHOR: !\REF: !REF:GRI 3.0 !\COMMENT: WARNING: WHAT IS REFERENCE FOR GRI MECHANISM? # Reaction 46 reaction('CH4 + OH <=> CH3 + H2O', [5.830000e+04, 2.6, 2190.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT ARE REFERENCES TO RATE CONSTANTS IN NIST? # Reaction 47 reaction('CH4 + HO2 <=> CH3 + H2O2', [1.130000e+01, 3.74, 21010.0]) # \AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: 1.695E+001 in AramcoMech1.3 (with Ax1.5) # Reaction 48 reaction('CH4 + CH3O2 <=> CH3 + CH3O2H', [9.600000e-01, 3.77, 17810.0]) # \AUTHOR: !\REF: NEW FIT FROM HJC !\COMMENT: WARNING: WHAT IS SOURCE OF THIS RATE CONSTANT?? # Reaction 49 reaction('CH3 + HO2 <=> CH4 + O2', [1.160000e+05, 2.23, -3022.0]) # \AUTHOR: !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279286 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\CH2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 50 reaction('CH4 + CH2 <=> CH3 + CH3', [2.460000e+06, 2.0, 8270.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING # =========================================================================================================== # \SUBSPECIES: \CH2(S) # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \DEACTIVATION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 51 reaction('CH2(S) + N2 <=> CH2 + N2', [1.500000e+13, 0.0, 600.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING # Reaction 52 reaction('CH2(S) + AR <=> CH2 + AR', [9.000000e+12, 0.0, 600.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING # Reaction 53 reaction('CH2(S) + H2O <=> CH2 + H2O', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING # Reaction 54 reaction('CH2(S) + CO <=> CH2 + CO', [9.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING # Reaction 55 reaction('CH2(S) + CO2 <=> CH2 + CO2', [7.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 56 reaction('CH2(S) + O2 => H + OH + CO', [2.800000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING # Reaction 57 reaction('CH2(S) + O2 <=> CO + H2O', [1.200000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING # Reaction 58 reaction('CH2(S) + O <=> CO + H2', [1.500000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING # Reaction 59 reaction('CH2(S) + O <=> HCO + H', [1.500000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING # Reaction 60 reaction('CH2(S) + H2 <=> CH3 + H', [7.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING # Reaction 61 reaction('CH2(S) + H <=> CH + H2', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING # Reaction 62 reaction('CH2(S) + OH <=> CH2O + H', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING # Reaction 63 reaction('CH2(S) + CO2 <=> CH2O + CO', [1.400000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: WARNING # =========================================================================================================== # \ENDSUBSPECIES: \CH2(S) # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \CH2 # =========================================================================================================== # Reaction 64 falloff_reaction('CH2 + H (+ M) <=> CH3 (+ M)', kf=[2.500000e+16, -0.8, 0.0], kf0=[3.200000e+27, -3.14, 1230.0], efficiencies='H2O:6.0 HE:0.7 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.68, T3=78.0, T1=1995.0, T2=5590.0)) # \AUTHOR: !\REF: LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 65 reaction('CH2 + O2 <=> HCO + OH', [1.060000e+13, 0.0, 1500.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: # Reaction 66 reaction('CH2 + O2 => CO2 + H + H', [2.640000e+12, 0.0, 1500.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: # Reaction 67 reaction('CH2 + O => CO + H + H', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: # Reaction 68 reaction('CH2 + H <=> CH + H2', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !\COMMENT: # Reaction 69 reaction('CH2 + OH <=> CH + H2O', [1.130000e+07, 2.0, 3000.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \CH2 # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \CHV # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \DEACTIVATION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 70 reaction('CHV + AR <=> CH + AR', [4.000000e+11, 0.5, 0.0]) # \AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: CHV+M<=>CH+M # Reaction 71 reaction('CHV + H2O <=> CH + H2O', [5.300000e+13, 0.0, 0.0]) # \AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: # Reaction 72 reaction('CHV + CO <=> CH + CO', [2.440000e+12, 0.5, 0.0]) # \AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: # Reaction 73 reaction('CHV + CO2 <=> CH + CO2', [2.410000e-01, 4.3, -1694.0]) # \AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: # Reaction 74 reaction('CHV + O2 <=> CH + O2', [2.480000e+06, 2.14, -1720.0]) # \AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: # Reaction 75 reaction('CHV + H2 <=> CH + H2', [1.470000e+14, 0.0, 1361.0]) # \AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: # Reaction 76 reaction('CHV + CH4 <=> CH + CH4', [1.730000e+13, 0.0, 167.0]) # \AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: # Reaction 77 reaction('CHV <=> CH', [1.860000e+06, 0.0, 0.0]) # \AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: # Reaction 78 reaction('CHV + N2 <=> CH + N2', [3.030000e+02, 3.4, -381.0]) # \AUTHOR: ?? !\REF:HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75 (1987) !\COMMENT: # Reaction 79 three_body_reaction('C + H + M <=> CHV + M', [6.000000e+14, 0.0, 6940.0]) # \AUTHOR: ?? !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 80 reaction('CH + O2 <=> CO + OHV', [4.040000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: # Reaction 81 reaction('CH + O2 <=> HCO + O', [3.300000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: # Reaction 82 reaction('CH + O <=> CO + H', [5.700000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: MESSING ET AL.,J. CHEM. PHYS. 74, 3874 (1981) !\COMMENT: # Reaction 83 reaction('CH + H <=> C + H2', [1.100000e+14, 0.0, 0.0]) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: # Reaction 84 reaction('CH + OH <=> HCO + H', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !\COMMENT: # Reaction 85 reaction('CH + H2O <=> H + CH2O', [1.774000e+16, -1.22, 23.8]) # \AUTHOR: !\REF:BERGEAT ET AL., CHEM. PHYS. LETT. 480, 21 (2009) !\COMMENT: # Reaction 86 reaction('CH + CO2 <=> HCO + CO', [1.700000e+12, 0.0, 685.0]) # \AUTHOR: !\REF: BERMAN, FLEMING, HARVEY AND LIN, 19TH SYMP. COMB. P. 73, 1982 !\COMMENT: X0.5 # =========================================================================================================== # \ENDSUBSPECIES: \CHV # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \C # =========================================================================================================== # Reaction 87 reaction('C + OH <=> CO + H', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !\COMMENT: # Reaction 88 reaction('C + O2 <=> CO + O', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \C # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \CH3 # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 89 falloff_reaction('CH3 + O2 (+ M) <=> CH3O2 (+ M)', kf=[7.812000e+09, 0.9, 0.0], kf0=[6.850000e+24, -3.0, 0.0], falloff=Troe(A=0.6, T3=1000.0, T1=70.0, T2=1700.0)) # \AUTHOR: ?? !\REF: R.X. FERNANDES ET AL.,J PHYS. CHEM. A, (2006) 110:4442-4449. !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # Reaction 90 reaction('CH3 + O2 <=> CH3O + O', [7.546000e+12, 0.0, 28320.0]) # \AUTHOR: ?? !\REF:N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) !\COMMENT: # Reaction 91 reaction('CH3 + O2 <=> CH2O + OH', [2.641000e+00, 3.283, 8105.0]) # \AUTHOR: ?? !\REF: PERSONAL COMMUNICATION, STEVE KLIPPENSTEIN !\COMMENT: WARNING: HAS THIS BEEN PUBLISHED? # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 92 reaction('CH3 + O <=> CH2O + H', [5.540000e+13, 0.05, -136.0]) # \AUTHOR: !\REF:HARDING AND KLIPPENSTEIN 2B04, 30TH SYMP 2004. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 93 pdep_arrhenius('CH3 + OH <=> CH2(S) + H2O', [(0.01, 'atm'), 4.936000e+14, -0.669, -445.8], [(0.1, 'atm'), 1.207000e+15, -0.778, -175.6], [(1.0, 'atm'), 5.282000e+17, -1.518, 1772.0], [(10.0, 'atm'), 4.788000e+23, -3.155, 7003.0], [(100.0, 'atm'), 8.433000e+19, -1.962, 8244.0]) # \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: ONLY INCLUDING TRANS HCOH FOR SIMPLICITY, # Reaction 94 pdep_arrhenius('CH3 + OH <=> CH2O + H2', [(0.01, 'atm'), 3.502000e+05, 1.441, -3244.0], [(0.1, 'atm'), 8.854000e+05, 1.327, -2975.0], [(1.0, 'atm'), 1.650000e+07, 0.973, -2010.0], [(10.0, 'atm'), 5.374000e+09, 0.287, 280.0], [(100.0, 'atm'), 9.494000e+18, -2.199, 9769.0]) # \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: # Reaction 95 pdep_arrhenius('CH3 + OH <=> CH2OH + H', [(0.01, 'atm'), 1.621000e+10, 0.965, 3214.0], [(0.1, 'atm'), 1.807000e+10, 0.95, 3247.0], [(1.0, 'atm'), 4.686000e+10, 0.833, 3566.0], [(10.0, 'atm'), 1.525000e+13, 0.134, 5641.0], [(100.0, 'atm'), 3.590000e+14, -0.186, 8601.0]) # \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: INCREASED BY FACTOR OF 2 # Reaction 96 pdep_arrhenius('CH3 + OH <=> H + CH3O', [(0.01, 'atm'), 1.186000e+09, 1.016, 11940.0], [(0.1, 'atm'), 1.188000e+09, 1.016, 11940.0], [(1.0, 'atm'), 1.230000e+09, 1.011, 11950.0], [(10.0, 'atm'), 1.798000e+09, 0.965, 12060.0], [(100.0, 'atm'), 5.242000e+10, 0.551, 13070.0]) # \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: # Reaction 97 pdep_arrhenius('CH3 + OH <=> HCOH + H2', [(0.01, 'atm'), 8.674000e+08, 0.787, -3046.0], [(0.1, 'atm'), 3.115000e+09, 0.63, -2669.0], [(1.0, 'atm'), 1.557000e+11, 0.156, -1368.0], [(10.0, 'atm'), 1.704000e+21, -2.641, 6412.0], [(100.0, 'atm'), 7.250000e+20, -2.402, 9639.0]) # \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: # Reaction 98 reaction('CH3 + OH <=> CH2 + H2O', [4.293000e+04, 2.568, 3997.8]) # \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 99 reaction('CH3 + HO2 <=> CH3O + OH', [1.000000e+12, 0.269, -687.5]) # \AUTHOR: ?? !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279286 !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \CH3 # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \CH3O2 # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 100 reaction('CH3O2 + O <=> CH3O + O2', [3.600000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: # Reaction 101 reaction('CH3O2 + H <=> CH3O + OH', [9.600000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: # Reaction 102 reaction('CH3O2 + OH <=> CH3OH + O2', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: # Reaction 103 reaction('CH3O2 + HO2 <=> CH3O2H + O2', [2.470000e+11, 0.0, -1570.0]) # \AUTHOR: !\REF:LIGHTFOOT,P.D. ETAL., ATMOS. ENVIRON. PART A: 26, 1805-1961 (1992) !\COMMENT: # Reaction 104 reaction('CH3O2 + H2O2 <=> CH3O2H + HO2', [2.410000e+12, 0.0, 9936.0]) # \AUTHOR: !\REF:!REF:Tsang, W., J. Phys. Chem. Ref. Data 15, 1087 (1986) !\COMMENT: ADDED 29/07/2015 # Reaction 105 reaction('CH3O2 + CH3 <=> CH3O + CH3O', [5.080000e+12, 0.0, -1411.0]) # \AUTHOR: !\REF:KEIFFER, M. ET AL.,J. CHEM. SOC. FARADAY TRANS. 2: 84, 505 (1988) !\COMMENT: # Reaction 106 reaction('CH3O2 + CH3O2 => CH2O + CH3OH + O2', [3.110000e+14, -1.61, -1051.0]) # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: # Reaction 107 reaction('CH3O2 + CH3O2 => O2 + CH3O + CH3O', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 108 reaction('H2 + CH3O2 <=> H + CH3O2H', [1.500000e+14, 0.0, 26030.0]) # \AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \KHP_DECOMP \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 109 reaction('CH3O2H <=> CH3O + OH', [6.310000e+14, 0.0, 42300.0]) # \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\COMMENT: # Reaction 110 reaction('CH2O2H <=> CH2O + OH', [9.000000e+14, 0.0, 1500.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: KPS: THIS REACTION WAS MOVED FROM THE C4 MECHANISM!! # =========================================================================================================== # \ENDSUBSPECIES: \CH3O2 # =========================================================================================================== # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \CH4 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \CH3OH # \MECHCOMMENTS: HCOH IS FORMED FROM CH3+OH, IT IS NOT NECESSARY FOR FORMALDEHYDE OXIDATION, AND MINOR FOR CH4/CH3OH # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 111 falloff_reaction('CH3OH (+ M) <=> CH3 + OH (+ M)', kf=[2.084000e+18, -0.615, 92540.6], kf0=[1.500000e+43, -6.995, 97992.2], falloff=Troe(A=-0.4748, T3=35580.0, T1=1116.0, T2=9023.0)) # \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT # LOW-PRESSURE-LIMIT # TROE PARAMETERS # Reaction 112 falloff_reaction('CH3OH (+ M) <=> CH2(S) + H2O (+ M)', kf=[3.121000e+18, -1.017, 91712.0], kf0=[1.430000e+47, -8.227, 99417.1], falloff=Troe(A=2.545, T3=3290.0, T1=47320.0, T2=47110.0)) # \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT # LOW-PRESSURE-LIMIT # TROE PARAMETERS # Reaction 113 falloff_reaction('CH3OH (+ M) <=> CH2OH + H (+ M)', kf=[7.896000e-03, 5.038, 84467.4], kf0=[3.390000e+42, -7.244, 105230.3], falloff=Troe(A=-73.91, T3=37050.0, T1=41500.0, T2=5220.0)) # \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\COMMENT: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT # LOW-PRESSURE-LIMIT # TROE PARAMETERS # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTIONS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 114 reaction('CH3OH + H <=> CH3O + H2', [1.990000e+05, 2.56, 10300.0]) # \AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) !\COMMENT: WARNING INCOMPLETE REFERENCE # Reaction 115 reaction('CH3OH + H <=> CH2OH + H2', [3.070000e+05, 2.55, 5440.0]) # \AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) !\COMMENT: WARNING INCOMPLETE REFERENCE # Reaction 116 reaction('CH3OH + O <=> CH3O + OH', [3.880000e+04, 2.5, 3080.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)!\COMMENT: reduced by an order of magnitude from abstraction from the methyl site # Reaction 117 reaction('CH3OH + O <=> CH2OH + OH', [3.880000e+05, 2.5, 3080.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: # Reaction 118 reaction('CH3OH + OH <=> CH3O + H2O', [1.500000e+02, 3.03, -763.0]) # \AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 !\COMMENT: # Reaction 119 reaction('CH3OH + OH <=> CH2OH + H2O', [3.080000e+04, 2.65, -806.7]) # \AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 !\COMMENT: # CH3OH+O2<=>CH2OH+HO2 2.050E+013 0.000 44900.0 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: Ultan removed 21/08/15 # Reaction 120 reaction('CH3OH + O2 <=> CH3O + HO2', [3.580000e+04, 2.27, 42764.5]) # \AUTHOR: !\REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357 # \COMMENT:(above)reduced by an order of magnitude from abstraction from the methyl site due to increased bond strengths, Ultan added 21/08/15 # Reaction 121 reaction('CH3OH + O2 <=> CH2OH + HO2', [3.580000e+05, 2.27, 42764.5]) # \AUTHOR: !REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357 !\COMMENT: Ultan added 21/08/15 # CH3OH+HO2<=>CH2OH+H2O2 1.080E+004 2.550 10530.0 !\AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: WARNING: Ultan removed 21/08/15 # Reaction 122 reaction('CH3OH + HO2 <=> CH3O + H2O2', [1.220000e+12, 0.0, 20070.7]) # \AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 !\COMMENT: # Reaction 123 reaction('CH3OH + HO2 <=> CH2OH + H2O2', [3.260000e+13, 0.0, 18782.2]) # \AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 !\COMMENT: # CH3OH+CH3<=>CH3O+CH4 1.440E+001 3.100 6935.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)!\COMMENT: Ultan removed 21/08/15 # CH3OH+CH3<=>CH2OH+CH4 3.190E+001 3.170 7172.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: Ultan removed 21/08/15 # Reaction 124 reaction('CH3OH + CH3 <=> CH2OH + CH4', [2.130000e-01, 3.953, 7055.1]) # \AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 !\COMMENT: Ultan added 21/08/15 # Reaction 125 reaction('CH3OH + CH3 <=> CH3O + CH4', [3.220000e+03, 2.425, 8579.5]) # \AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 !\COMMENT: Ultan added 21/08/15 # Reaction 126 reaction('CH3OH + HCO <=> CH2OH + CH2O', [9.630000e+03, 2.9, 13110.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: # Reaction 127 reaction('CH3OH + CH3O <=> CH2OH + CH3OH', [3.000000e+11, 0.0, 4074.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: # Reaction 128 reaction('CH3OH + CH3O2 <=> CH2OH + CH3O2H', [1.810000e+12, 0.0, 13710.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # =========================================================================================================== # \SUBSPECIES: \CH2OH # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 129 reaction('CH2OH + O2 <=> CH2O + HO2', [1.510000e+15, -1.0, 0.0], options='duplicate') # \AUTHOR: !\REF:GROTHEER, H. H. ET AL., J. PHYS. CHEM. 92: 4028 (1988). !\COMMENT: # Reaction 130 reaction('CH2OH + O2 <=> CH2O + HO2', [2.410000e+14, 0.0, 5017.0], options='duplicate') # \AUTHOR: !\REF: !\COMMENT: # Reaction 131 reaction('CH2OH + H <=> CH2O + H2', [6.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: # Reaction 132 reaction('CH2OH + HO2 <=> CH2O + H2O2', [1.200000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). !\COMMENT: # Reaction 133 reaction('CH2OH + HCO <=> CH2O + CH2O', [1.800000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:T. J. HELD ET AL. IJCK. 30: 805--830 (1998) !\COMMENT: Ultan removed 21/08/15 # Reaction 134 reaction('CH2OH + HCO <=> CH3OH + CO', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING, NO REF # Reaction 135 reaction('CH2OH + CH3O <=> CH2O + CH3OH', [2.400000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). !\COMMENT: # Reaction 136 reaction('CH2OH + OH <=> H2O + CH2O', [2.400000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: # Reaction 137 reaction('CH2OH + O <=> OH + CH2O', [4.200000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: # Reaction 138 reaction('CH2OH + CH2OH <=> CH2O + CH3OH', [3.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 139 reaction('CH2OH + HO2 <=> HOCH2O + OH', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT?? # =========================================================================================================== # \ENDSUBSPECIES: \CH2OH # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \CH3O # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 140 reaction('CH3O + O2 <=> CH2O + HO2', [4.380000e-19, 9.5, -5501.0]) # \AUTHOR: !\REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) !\COMMENT: # Reaction 141 reaction('CH3O + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:HOYERMANN ET AL., 18TH SYMPOSIUM !\COMMENT: # Reaction 142 reaction('CH3O + HO2 <=> CH2O + H2O2', [3.010000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 143 reaction('CH3O + CH3 <=> CH2O + CH4', [1.200000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING: NO REFERENCE !\COMMENT: WARNING: NO REFERENCE # Reaction 144 reaction('CH3O + CH3O <=> CH3OH + CH2O', [6.030000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \CH3O # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \HCOH # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 145 reaction('HCOH + O2 => CO2 + H + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:MARINOV 1996 !\COMMENT: # Reaction 146 reaction('HCOH + O2 <=> CO2 + H2O', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:MARINOV 1996 !\COMMENT: # Reaction 147 reaction('HCOH + O => CO2 + H + H', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:MARINOV 1996 !\COMMENT: # Reaction 148 reaction('HCOH + O => CO + OH + H', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:MARINOV 1996 !\COMMENT: # Reaction 149 reaction('HCOH + H <=> CH2O + H', [2.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:MARINOV 1996 !\COMMENT: # Reaction 150 reaction('HCOH + OH <=> HCO + H2O', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:MARINOV 1996 !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \CH3O # =========================================================================================================== # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \CH3OH # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \CH2O # \MECHCOMMENTS: THE REACTION OCHO+OH<=>HO2CHO SEEMS TO BE A DEAD END OF SORTS, HO2CHO HAS A LIMITED SET OF CONSUMPTION/CROSS-REACTIONS (KPS, 28/06/2015) # \MECHCOMMENTS: THE REACTION SEQUENCE H+CO2=OCHO=>PRODUCTS MEANS THAT THE THE CO/CH2O MECHANISMS ARE INEXTRICABLY LINKED "IN THEORY". I AM NOT SURE ABOUT "IN PRACTICE". (KPS, 28/06/2015) # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 151 falloff_reaction('HCO + H (+ M) <=> CH2O (+ M)', kf=[1.090000e+12, 0.48, -260.0], kf0=[1.350000e+24, -2.57, 1425.0], efficiencies='H2O:6.0 HE:0.7 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0)) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # Reaction 152 falloff_reaction('CO + H2 (+ M) <=> CH2O (+ M)', kf=[4.300000e+07, 1.5, 79600.0], kf0=[5.070000e+27, -3.42, 84348.0], efficiencies='H2O:6.0 HE:0.7 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0)) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: WARNING: KPS NOT INDIVIDUALLY REFERENCED IN MECHANISM, ASSUMING IT'S FROM LASKIN ET AL. # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 153 reaction('CH2O + O2 <=> HCO + HO2', [8.070000e+15, 0.0, 53420.0]) # \AUTHOR: !\REF: N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) !\COMMENT: # Reaction 154 reaction('CH2O + O <=> HCO + OH', [6.260000e+09, 1.15, 2260.0]) # \AUTHOR: !\REF: CURRAN FIT TO NIST DATABASE !\COMMENT: # Reaction 155 reaction('CH2O + H <=> HCO + H2', [5.740000e+07, 1.9, 2740.0]) # \AUTHOR: !\REF: IRDAM ET AL., IJCK 1993, 25, 285 !\COMMENT: # Reaction 156 reaction('CH2O + OH <=> HCO + H2O', [7.820000e+07, 1.63, -1055.0]) # \AUTHOR: !\REF: V. VASUDEVAN ET AL. IJCK. 37: 98--109 (2005). !\COMMENT: # Reaction 157 reaction('CH2O + HO2 <=> HCO + H2O2', [1.880000e+04, 2.7, 11520.0]) # \AUTHOR: !\REF: J. PHYS. CHEM. A 109, 12027-12035, 2005 !\COMMENT: # Reaction 158 reaction('CH2O + CH3 <=> HCO + CH4', [3.830000e+01, 3.36, 4312.0]) # \AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 34, 3, 757-1397 2005 !\COMMENT: # Reaction 159 reaction('CH2O + O2CHO <=> HCO + HO2CHO', [1.990000e+12, 0.0, 11660.0]) # \AUTHOR: !\REF: ANALOGY WITH CH3O2+CH2O TSANG/ HAMPSON 1986 !\COMMENT: # Reaction 160 reaction('CH2O + OCHO <=> HCO + HOCHO', [5.600000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 161 reaction('CH2O + CH3O <=> HCO + CH3OH', [6.620000e+11, 0.0, 2294.0]) # \AUTHOR: !\REF:FITTSCHEN, C., J. CHIM. PHYS. 95: 2129 (1998). !\COMMENT: # Reaction 162 reaction('CH2O + CH3O2 <=> HCO + CH3O2H', [1.990000e+12, 0.0, 11660.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 163 three_body_reaction('HCO + M <=> H + CO + M', [5.700000e+11, 0.66, 14870.0], efficiencies='H2O:6.0 C2H6:3.0 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0') # \AUTHOR: !\REF: LI ET AL. IJCK 2007 !\COMMENT: X1.2 # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 164 reaction('HCO + O2 <=> CO + HO2', [7.580000e+12, 0.0, 410.0]) # \AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) !\COMMENT: # Reaction 165 reaction('HCO + O <=> CO + OH', [3.020000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 166 reaction('HCO + H <=> CO + H2', [7.340000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) !\COMMENT: # Reaction 167 reaction('HCO + OH <=> CO + H2O', [3.011000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 168 reaction('HCO + CH3 <=> CH4 + CO', [2.650000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:MULENKO, S.A. REV. ROUM. PHYS. 32, 173 (1987) !\COMMENT: # Reaction 169 reaction('HCO + HCO <=> CH2O + CO', [1.800000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 170 reaction('HCO + O <=> CO2 + H', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 171 reaction('HCO + HO2 => CO2 + H + OH', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 172 reaction('HCO + HCO => H2 + CO + CO', [3.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 173 falloff_reaction('CH2O + H (+ M) <=> CH2OH (+ M)', kf=[5.400000e+11, 0.454, 3600.0], kf0=[1.270000e+32, -4.82, 6530.0], efficiencies='H2O:6.0 C2H6:3.0 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.7187, T3=103.0, T1=1291.0, T2=4160.0)) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # Reaction 174 falloff_reaction('CH3O (+ M) <=> CH2O + H (+ M)', kf=[6.800000e+13, 0.0, 26170.0], kf0=[1.867000e+25, -3.0, 24307.0], efficiencies='H2O:6.0 C2H6:3.0 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.9, T3=2500.0, T1=1300.0, T2=1e+99)) # \AUTHOR: !\REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001). # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 175 reaction('CH2O + OH <=> HOCH2O', [4.500000e+15, -1.1, 0.0]) # \AUTHOR: !\REF:26TH INTL. COMBUSTION SYMP. P 497--504. !\COMMENT: # Reaction 176 reaction('HOCH2O <=> HOCHO + H', [1.000000e+14, 0.0, 14900.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 177 reaction('CH2O + HO2 <=> OCH2O2H', [1.500000e+11, 0.0, 11900.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? # Reaction 178 reaction('OCH2O2H <=> HOCH2O2', [3.000000e+11, 0.0, 8600.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? # Reaction 179 reaction('HOCH2O2 + HO2 <=> HOCH2O2H + O2', [3.500000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? # Reaction 180 reaction('HOCH2O + OH <=> HOCH2O2H', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 181 reaction('HCO + O2 <=> O2CHO', [1.200000e+11, 0.0, -1100.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? # =========================================================================================================== # \SUBSPECIES: \HOCHO # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 182 reaction('HOCHO <=> CO + H2O', [2.450000e+12, 0.0, 60470.0]) # \AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) !\COMMENT: # Reaction 183 reaction('HOCHO <=> CO2 + H2', [2.950000e+09, 0.0, 48520.0]) # \AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 184 reaction('OCHO + HO2 <=> HOCHO + O2', [3.500000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? # Reaction 185 reaction('OCHO + H2O2 <=> HOCHO + HO2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 186 reaction('HOCHO + H => H2 + CO2 + H', [4.240000e+06, 2.1, 4868.0]) # \AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: # Reaction 187 reaction('HOCHO + H => H2 + CO + OH', [6.030000e+13, -0.35, 2988.0]) # \AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: # Reaction 188 reaction('HOCHO + O => CO + OH + OH', [1.770000e+18, -1.9, 2975.0]) # \AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: # Reaction 189 reaction('HOCHO + OH => H2O + CO2 + H', [2.620000e+06, 2.06, 916.0]) # \AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: # Reaction 190 reaction('HOCHO + OH => H2O + CO + OH', [1.850000e+07, 1.51, -962.0]) # \AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: # Reaction 191 reaction('HOCHO + CH3 => CH4 + CO + OH', [3.900000e-07, 5.8, 2200.0]) # \AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: # Reaction 192 reaction('HOCHO + HO2 => H2O2 + CO + OH', [1.000000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:MARINOV ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 193 reaction('OCHO + OH <=> HO2CHO', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:WKM ESTIMATE !\COMMENT: WHAT IS SOURCE OF RATE CONSTANT? # =========================================================================================================== # \ENDSUBSPECIES: \HOCHO # =========================================================================================================== # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \CH2O # ---------------------------------------------------------------------------------------------------------------------------------- # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \END_KINETICS_MODULE: \C1 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \KINETICS_MODULE: \C2 # \MODCOMMENTS: # \MODWARNINGS: # \MODSUBMECHS: # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C2H6 # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 194 falloff_reaction('CH3 + CH3 (+ M) <=> C2H6 (+ M)', kf=[2.277000e+15, -0.69, 174.9], kf0=[8.054000e+31, -3.75, 981.6], efficiencies='H2O:5.0 CO2:3.0 CO:2.0', falloff=Troe(A=0.0, T3=570.0, T1=1e+30, T2=1e+30)) # \AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # Reaction 195 falloff_reaction('C2H5 + H (+ M) <=> C2H6 (+ M)', kf=[5.210000e+17, -0.99, 1580.0], kf0=[1.990000e+41, -7.08, 6685.0], efficiencies='H2O:6.0 HE:0.7 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.842, T3=125.0, T1=2219.0, T2=6882.0)) # \AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 196 reaction('C2H6 + O2 <=> C2H5 + HO2', [6.030000e+13, 0.0, 51870.0]) # \AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: # Reaction 197 reaction('C2H6 + O <=> C2H5 + OH', [3.550000e+06, 2.4, 5830.0]) # \AUTHOR: !\REF: MIYOSHI,A. ET AL., CHEM. PHYS. LETT. 204, 241-247 (1993) !\COMMENT: # Reaction 198 reaction('C2H6 + H <=> C2H5 + H2', [1.150000e+08, 1.9, 7530.0]) # \AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) !\COMMENT: # Reaction 199 reaction('C2H6 + OH <=> C2H5 + H2O', [1.480000e+07, 1.9, 950.0]) # \AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT IS ORIGINAL SOURCE OF NIST DATA? # Reaction 200 reaction('C2H6 + HO2 <=> C2H5 + H2O2', [3.460000e+01, 3.61, 16920.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: # Reaction 201 reaction('C2H6 + CH <=> C2H5 + CH2', [1.100000e+14, 0.0, -260.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 202 reaction('C2H6 + CH2(S) <=> C2H5 + CH3', [1.200000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:MECHANISM AND MODELING OF NITROGEN CHEMISTRY IN COMBUSTION, WSS/ CI, AUTUMN 1988 !\COMMENT: WARNING: SOURCE SEEMS DATED # Reaction 203 reaction('C2H6 + CH3 <=> C2H5 + CH4', [5.550000e-04, 4.72, 3231.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 204 reaction('C2H6 + CH3O <=> C2H5 + CH3OH', [2.410000e+11, 0.0, 7090.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 205 reaction('C2H6 + CH3O2 <=> C2H5 + CH3O2H', [1.940000e+01, 3.64, 17100.0]) # \AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 9951003 !\COMMENT: # Reaction 206 reaction('C2H6 + C2H5O2 <=> C2H5 + C2H5O2H', [8.600000e+00, 3.76, 17200.0]) # \AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 9951003 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 207 falloff_reaction('C2H4 + H (+ M) <=> C2H5 (+ M)', kf=[9.569000e+08, 1.463, 1355.0], kf0=[1.419000e+39, -6.642, 5769.0], efficiencies='H2O:6.0 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=-0.569, T3=299.0, T1=-9147.0, T2=152.4)) # \AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !\COMMENT: :HP AND LP LIMIT*0.7 # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 208 reaction('C2H5 + H <=> C2H4 + H2', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: CURRAN: FIT TO PRATT/ WOOD 84 AND PRATT/ VELDMAN 76 !\COMMENT: WHAT IS SOURCE OF ORIGINAL DATA? EXPERIMENT? THEORY? # Reaction 209 reaction('C2H4 + C2H4 <=> C2H5 + C2H3', [4.820000e+14, 0.0, 71530.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 210 reaction('C2H5 + CH3 <=> CH4 + C2H4', [1.180000e+04, 2.45, -2921.0]) # \AUTHOR: !\REF:ZHU, R.S. ET AL.,J. CHEM. PHYS. 120:6566:6573 (2004) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 211 reaction('C2H5 + O <=> CH3CHO + H', [1.100000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:GRI 3.0 !\COMMENT: # Reaction 212 reaction('C2H5 + HO2 <=> C2H5O + OH', [1.100000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN. BASED ON CH3+HO2<=>PRODUCTS !\COMMENT: # Reaction 213 reaction('C2H5 + CH3O2 <=> C2H5O + CH3O', [8.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:CURRAN. BASED ON CH3+HO2<=>PRODUCTS !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 214 pdep_arrhenius('CH3 + CH3 <=> H + C2H5', [(0.01, 'atm'), 4.740000e+12, 0.105, 10664.3], [(0.1, 'atm'), 2.570000e+13, -0.096, 11406.1], [(1.0, 'atm'), 3.100000e+14, -0.362, 13372.5], [(10.0, 'atm'), 2.150000e+10, 0.885, 13532.5], [(100.0, 'atm'), 1.032000e+02, 3.23, 11236.1]) # \AUTHOR: !\REF:STEWART ET AL C&F 1989 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 215 pdep_arrhenius('C2H5 + O2 <=> C2H5O2', [(0.04, 'atm'), 3.398000e+53, -13.9, 9279.0], [(1.0, 'atm'), 9.362000e+59, -15.28, 14240.0], [(10.0, 'atm'), 1.262000e+60, -14.91, 16240.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: # Reaction 216 pdep_arrhenius('C2H5 + O2 <=> C2H4O2H', [(0.04, 'atm'), 2.103000e+34, -9.01, 5444.0], [(1.0, 'atm'), 4.884000e+33, -8.31, 7710.0], [(10.0, 'atm'), 1.705000e+45, -11.49, 14590.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: # Reaction 217 pdep_arrhenius('C2H5 + O2 <=> C2H4 + HO2', [(0.04, 'atm'), 2.094000e+09, 0.49, -391.4], [(1.0, 'atm'), 1.843000e+07, 1.13, -720.6], [(10.0, 'atm'), 7.561000e+14, -1.01, 4749.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: # C2H5+O2<=>C2H4+HO2 6.609E+000 3.510 14160.0 !\AUTHOR: !\REF:\COMMENT: RMVD BECAUSE THIS WILL NEVER BE USED BY CHEMKIIN # DUP # Reaction 218 pdep_arrhenius('C2H5 + O2 <=> C2H4O1-2 + OH', [(0.04, 'atm'), 1.303000e+03, 1.93, -502.7], [(1.0, 'atm'), 2.438000e+02, 2.18, -62.5], [(10.0, 'atm'), 4.621000e+09, 0.15, 5409.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: # Reaction 219 pdep_arrhenius('C2H5 + O2 <=> CH3CHO + OH', [(0.04, 'atm'), 4.908000e-06, 4.76, 254.3], [(1.0, 'atm'), 6.803000e-02, 3.57, 2643.0], [(10.0, 'atm'), 8.265000e+02, 2.41, 5285.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: # Reaction 220 pdep_arrhenius('C2H4O2H <=> C2H5O2', [(0.04, 'atm'), 2.653000e-16, 6.96, 2396.0], [(1.0, 'atm'), 1.064000e+41, -10.1, 26030.0], [(10.0, 'atm'), 1.203000e+36, -8.13, 27020.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: # Reaction 221 pdep_arrhenius('C2H5O2 <=> CH3CHO + OH', [(0.04, 'atm'), 1.237000e+35, -9.42, 36360.0], [(1.0, 'atm'), 1.687000e+36, -9.22, 38700.0], [(10.0, 'atm'), 2.520000e+41, -10.2, 43710.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: # Reaction 222 pdep_arrhenius('C2H5O2 <=> C2H4 + HO2', [(0.04, 'atm'), 1.782000e+32, -7.1, 32840.0], [(1.0, 'atm'), 2.701000e+37, -8.47, 35840.0], [(10.0, 'atm'), 1.980000e+38, -8.46, 37900.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: # Reaction 223 pdep_arrhenius('C2H5O2 <=> C2H4O1-2 + OH', [(0.04, 'atm'), 5.778000e+45, -11.9, 4112.0], [(1.0, 'atm'), 1.916000e+43, -10.75, 42400.0], [(10.0, 'atm'), 3.965000e+43, -10.46, 45580.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: # Reaction 224 pdep_arrhenius('C2H4O2H <=> C2H4O1-2 + OH', [(0.04, 'atm'), 8.959000e+38, -9.4, 20660.0], [(1.0, 'atm'), 1.224000e+37, -8.32, 21460.0], [(10.0, 'atm'), 8.848000e+30, -6.08, 20660.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: # Reaction 225 pdep_arrhenius('C2H4O2H <=> C2H4 + HO2', [(0.04, 'atm'), 3.918000e+40, -10.2, 22250.0], [(1.0, 'atm'), 6.825000e+40, -9.61, 23840.0], [(10.0, 'atm'), 3.980000e+34, -7.25, 23250.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: # Reaction 226 pdep_arrhenius('C2H4O2H <=> CH3CHO + OH', [(0.04, 'atm'), 5.819000e+26, -7.97, 20860.0], [(1.0, 'atm'), 5.520000e+34, -9.88, 26230.0], [(10.0, 'atm'), 1.188000e+34, -9.02, 29210.0]) # \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 44154427 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 227 reaction('H2 + C2H5O2 <=> H + C2H5O2H', [1.500000e+14, 0.0, 26030.0]) # \AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \C2H5O2H # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 228 reaction('C2H5O2 + HO2 <=> C2H5O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: # Reaction 229 reaction('C2H5O2 + CH2O <=> C2H5O2H + HCO', [1.990000e+12, 0.0, 11660.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 230 reaction('C2H5O2 + CH4 <=> C2H5O2H + CH3', [1.810000e+11, 0.0, 18480.0]) # \AUTHOR: !\REF:BASED ON CH4+CH3O2 !\COMMENT: WARNING: # Reaction 231 reaction('C2H5O2 + CH3OH <=> C2H5O2H + CH2OH', [1.810000e+12, 0.0, 13710.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \KHP_DECOMP \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 232 reaction('C2H5O2H <=> C2H5O + OH', [6.310000e+14, 0.0, 42300.0]) # \AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 9951003 !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \C2H5O2H # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: C2H4O1-2 # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 233 reaction('C2H4O1-2 <=> CH3 + HCO', [3.630000e+13, 0.0, 57200.0]) # \AUTHOR: !\REF:LIFSHITZ ET AL. 1983 !\COMMENT: # Reaction 234 reaction('C2H4O1-2 <=> CH3CHO', [7.407000e+12, 0.0, 53800.0]) # \AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT IS SOURCE OF NIST DATA? # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 235 reaction('C2H4O1-2 + H <=> C2H3O1-2 + H2', [8.000000e+13, 0.0, 9680.0]) # \AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: # Reaction 236 reaction('C2H4O1-2 + OH <=> C2H3O1-2 + H2O', [1.780000e+13, 0.0, 3610.0]) # \AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: # Reaction 237 reaction('C2H4O1-2 + HO2 <=> C2H3O1-2 + H2O2', [1.130000e+13, 0.0, 30430.0]) # \AUTHOR: !\REF:ANALOGY WITH ETHENE !\COMMENT: WARNING: KPS: WHAT IS JUSTIFICATION FOR THIS ANALOGY?? # Reaction 238 reaction('C2H4O1-2 + CH3 <=> C2H3O1-2 + CH4', [1.070000e+12, 0.0, 11830.0]) # \AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: # Reaction 239 reaction('C2H4O1-2 + CH3O <=> C2H3O1-2 + CH3OH', [1.200000e+11, 0.0, 6750.0]) # \AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: # Reaction 240 reaction('C2H4O1-2 + CH3O2 <=> C2H3O1-2 + CH3O2H', [1.130000e+13, 0.0, 30430.0]) # \AUTHOR: !\REF:ANALOGY WITH ETHENE !\COMMENT: WARNING: KPS: WHAT IS JUSTIFICATION FOR THIS ANALOGY?? # Reaction 241 reaction('C2H4O1-2 + C2H5O2 <=> C2H3O1-2 + C2H5O2H', [1.130000e+13, 0.0, 30430.0]) # \AUTHOR: !\REF:ANALOGY WITH ETHENE !\COMMENT: WARNING: KPS: WHAT IS JUSTIFICATION FOR THIS ANALOGY?? # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ISOMERISATION \A \N \EA # ---------------------------------------------------------------------------------------------------------------------------------- # Reaction 242 reaction('C2H3O1-2 <=> CH3CO', [8.500000e+14, 0.0, 14000.0]) # \AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: # Reaction 243 reaction('C2H3O1-2 <=> CH2CHO', [1.000000e+14, 0.0, 14000.0]) # \AUTHOR: !\REF:BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435 (1984) !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \C2H4O1-2 # =========================================================================================================== # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \C2H6 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C2H4 # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 244 falloff_reaction('C2H3 + H (+ M) <=> C2H4 (+ M)', kf=[6.080000e+12, 0.27, 280.0], kf0=[1.400000e+30, -3.86, 3320.0], efficiencies='H2O:6.0 HE:0.7 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0)) # \AUTHOR: !\REF:GRI 3.0 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # Reaction 245 falloff_reaction('C2H4 (+ M) <=> H2 + H2CC (+ M)', kf=[8.000000e+12, 0.44, 88770.0], kf0=[7.000000e+50, -9.31, 99860.0], efficiencies='H2O:6.0 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.7345, T3=180.0, T1=1035.0, T2=5417.0)) # \AUTHOR: !\REF:GRI !\COMMENT: WARNING: IS THIS FROM SAME VERSION OF GRI AS ABOVE? IF NOT FALL-OFF EFFECTS MAY BE INCORRECT. # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 246 reaction('C2H4 + O2 <=> C2H3 + HO2', [4.220000e+13, 0.0, 57623.1]) # \AUTHOR: !\REF:CHECK EFFECT!\!\!\!\!\ !\COMMENT: WARNING: SOURCE OF REFERENCE IS CONFUSING # Reaction 247 reaction('C2H4 + H <=> C2H3 + H2', [5.070000e+07, 1.93, 12950.0]) # \AUTHOR: !\REF:KNYAZEV,V.D. ET AL.,J. PHYS. CHEM. 100, 11346-1135 (1996) !\COMMENT: # Reaction 248 reaction('C2H4 + OH <=> C2H3 + H2O', [2.230000e+04, 2.745, 2215.5]) # \AUTHOR: !\REF: FROM STANFORD !\COMMENT: WARNING: SOURCE OF RATE CONSTANT IS UNCLEAR # Reaction 249 reaction('C2H4 + CH3O <=> C2H3 + CH3OH', [1.200000e+11, 0.0, 6750.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 250 reaction('C2H4 + CH3O2 <=> C2H3 + CH3O2H', [8.590000e+00, 3.754, 27132.0]) # \AUTHOR: !\REF:FROM BILL PITZ'S SUGGESTION !\COMMENT: WKM 22/ 04/ 2010 WARNING: WHAT IS JUSTIFICATION FOR THIS RATE CONSTANT? WHY WAS IT SUGGESTED? # Reaction 251 reaction('C2H4 + C2H5O2 <=> C2H3 + C2H5O2H', [8.590000e+00, 3.754, 27132.0]) # \AUTHOR: !\REF:FROM BILL PITZ'S SUGGESTION !\COMMENT: WKM 22/ 04/ 2010 WARNING: WHAT IS JUSTIFICATION FOR THIS RATE CONSTANT? WHY WAS IT SUGGESTED? # Reaction 252 reaction('C2H4 + CH3CO3 <=> C2H3 + CH3CO3H', [1.130000e+13, 0.0, 30430.0]) # \AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: # Reaction 253 reaction('C2H4 + CH3 <=> C2H3 + CH4', [9.760000e+02, 2.947, 15148.0], options='duplicate') # \AUTHOR: !\REF: WARNING REFERENCE UNCLEAR !\COMMENT: WARNING: SOURCE OF RATE CONSTANT UNCLEAR IN MECHANISM # Reaction 254 reaction('C2H4 + CH3 <=> C2H3 + CH4', [8.130000e-05, 4.417, 8835.8], options='duplicate') # \AUTHOR: !\REF: !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 255 reaction('C2H4 + O <=> CH3 + HCO', [7.453000e+06, 1.88, 183.0]) # \AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 !\COMMENT: MAKING BRANCHING RATIO 55:45 WARNING: # Reaction 256 reaction('C2H4 + O <=> CH2CHO + H', [6.098000e+06, 1.88, 183.0]) # \AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 !\COMMENT: MAKING BRANCHING RATIO 55:45 WARNING: # Reaction 257 reaction('CH + CH4 <=> C2H4 + H', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980). !\COMMENT: # Reaction 258 reaction('CH2(S) + CH3 <=> C2H4 + H', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:MARINOV ESTIMATE. !\COMMENT: WARNING: IS RATE CONSTANT MOST UP TO DATE? WHAT IS ESTIMATE BA # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 259 pdep_arrhenius('C2H4 + OH <=> CH3 + CH2O', [(0.01, 'atm'), 5.350000e+00, 2.92, -1732.7], [(0.025, 'atm'), 3.190000e+01, 2.71, -1172.3], [(0.1, 'atm'), 5.550000e+02, 2.36, -180.8], [(1.0, 'atm'), 1.780000e+05, 1.68, 2060.5], [(10.0, 'atm'), 2.370000e+09, 0.56, 6006.7], [(100.0, 'atm'), 2.760000e+13, -0.5, 11455.1]) # \AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !\COMMENT: # Reaction 260 pdep_arrhenius('C2H4 + OH <=> CH3CHO + H', [(0.01, 'atm'), 2.370000e-07, 5.3, -2050.6], [(0.025, 'atm'), 8.730000e-05, 4.57, -618.0], [(0.1, 'atm'), 4.030000e-01, 3.54, 1881.7], [(1.0, 'atm'), 2.380000e-02, 3.91, 1722.7], [(10.0, 'atm'), 8.250000e+08, 1.01, 10507.3], [(100.0, 'atm'), 6.800000e+09, 0.81, 13867.3]) # \AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !\COMMENT: # Reaction 261 pdep_arrhenius('C2H4 + OH <=> C2H3OH + H', [(0.01, 'atm'), 1.040000e+04, 2.6, 4121.0], [(0.025, 'atm'), 1.070000e+04, 2.6, 4129.0], [(0.1, 'atm'), 1.520000e+04, 2.56, 4238.3], [(1.0, 'atm'), 3.190000e+05, 2.19, 5255.6], [(10.0, 'atm'), 1.940000e+08, 1.43, 7828.8], [(100.0, 'atm'), 8.550000e+10, 0.75, 11490.8]) # \AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !\COMMENT: # Reaction 262 pdep_arrhenius('C2H4 + OH <=> PC2H4OH', [(0.01, 'atm'), 1.740000e+43, -10.461, 7698.7], [(0.025, 'atm'), 3.250000e+37, -8.629, 5214.7], [(0.1, 'atm'), 1.840000e+35, -7.75, 4908.9], [(1.0, 'atm'), 2.560000e+36, -7.752, 6946.1], [(10.0, 'atm'), 3.700000e+33, -6.573, 7605.9], [(100.0, 'atm'), 1.120000e+26, -4.101, 5757.0]) # \AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \ALKENE_RO2_CYC_ETH_RO \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 263 reaction('C2H4 + HO2 <=> C2H4O1-2 + OH', [3.345000e+12, 0.0, 17190.0]) # \AUTHOR: !\REF:BAULCH AND COBOS !\COMMENT: A*1.5" # Reaction 264 reaction('C2H4 + CH3O2 <=> C2H4O1-2 + CH3O', [2.820000e+12, 0.0, 17110.0]) # \AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF ESTIMATE? # Reaction 265 reaction('C2H4 + C2H5O2 <=> C2H4O1-2 + C2H5O', [2.820000e+12, 0.0, 17110.0]) # \AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF ESTIMATE? # =========================================================================================================== # \SUBSPECIES: \C2H3 # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 266 falloff_reaction('C2H2 + H (+ M) <=> C2H3 (+ M)', kf=[1.710000e+10, 1.266, 2709.0], kf0=[6.346000e+31, -4.664, 3780.0], efficiencies='H2O:6.0 HE:0.7 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.788, T3=-10200.0, T1=1e-30)) # \AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 267 pdep_arrhenius('C2H3 + O2 <=> C2H3OO', [(0.01, 'atm'), 1.550000e+24, -5.45, 9662.0], [(0.1, 'atm'), 3.480000e+56, -15.01, 19160.0], [(0.316, 'atm'), 1.250000e+64, -16.97, 21290.0], [(1.0, 'atm'), 3.340000e+61, -15.79, 20150.0], [(3.16, 'atm'), 7.340000e+53, -13.11, 17300.0], [(10.0, 'atm'), 4.160000e+48, -11.21, 16000.0], [(31.6, 'atm'), 2.330000e+43, -9.38, 14810.0], [(100.0, 'atm'), 3.410000e+39, -8.04, 14360.0], options='duplicate') # !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 268 pdep_arrhenius('C2H3 + O2 <=> C2H3OO', [(0.01, 'atm'), 1.780000e-09, 4.15, -4707.0], [(0.1, 'atm'), 2.360000e+22, -4.52, 2839.0], [(0.316, 'atm'), 2.000000e+26, -5.43, 2725.0], [(1.0, 'atm'), 6.130000e+28, -5.89, 3154.0], [(3.16, 'atm'), 2.140000e+29, -5.8, 3520.0], [(10.0, 'atm'), 3.480000e+28, -5.37, 3636.0], [(31.6, 'atm'), 3.320000e+27, -4.95, 3610.0], [(100.0, 'atm'), 1.030000e+27, -4.72, 3680.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 269 pdep_arrhenius('C2H3 + O2 <=> CHCHO + OH', [(0.01, 'atm'), 3.910000e+11, -0.11, 2131.0], [(0.1, 'atm'), 1.130000e+09, 0.55, 46.0], [(0.316, 'atm'), 8.460000e+08, 0.56, 0.7], [(1.0, 'atm'), 2.750000e+14, -1.83, 4.6], [(3.16, 'atm'), 2.580000e+20, -2.84, 7530.0], [(10.0, 'atm'), 9.180000e+14, -2.26, -0.4], [(31.6, 'atm'), 6.110000e+25, -4.21, 13050.0], [(100.0, 'atm'), 1.650000e+30, -5.35, 18430.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 270 pdep_arrhenius('C2H3 + O2 <=> CHCHO + OH', [(0.01, 'atm'), 9.910000e+11, -0.66, -0.6], [(0.1, 'atm'), 6.940000e+14, -1.16, 4542.0], [(0.316, 'atm'), 2.790000e+13, -0.72, 3479.0], [(1.0, 'atm'), 4.990000e+11, -0.14, 1995.0], [(3.16, 'atm'), 2.350000e+10, 0.23, 1573.0], [(10.0, 'atm'), 1.700000e+14, -0.82, 4450.0], [(31.6, 'atm'), 1.420000e+11, 0.05, 3774.0], [(100.0, 'atm'), 3.170000e+11, -0.02, 5338.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 271 pdep_arrhenius('C2H3 + O2 <=> CH2CHO + O', [(0.01, 'atm'), 7.880000e+20, -2.67, 6742.0], [(0.1, 'atm'), 7.720000e+20, -2.67, 6713.0], [(0.316, 'atm'), 9.870000e+20, -2.7, 6724.0], [(1.0, 'atm'), 7.100000e+20, -2.65, 6489.0], [(3.16, 'atm'), 4.500000e+20, -2.53, 6406.0], [(10.0, 'atm'), 1.760000e+23, -3.22, 8697.0], [(31.6, 'atm'), 3.140000e+25, -3.77, 11530.0], [(100.0, 'atm'), 1.020000e+26, -3.8, 13910.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 272 pdep_arrhenius('C2H3 + O2 <=> CH2CHO + O', [(0.01, 'atm'), 1.360000e+10, 0.62, -277.6], [(0.1, 'atm'), 1.420000e+10, 0.62, -247.7], [(0.316, 'atm'), 1.660000e+10, 0.6, -162.5], [(1.0, 'atm'), 2.020000e+10, 0.58, 38.4], [(3.16, 'atm'), 9.750000e+09, 0.67, 248.0], [(10.0, 'atm'), 7.340000e+09, 0.72, 778.1], [(31.6, 'atm'), 1.570000e+09, 0.92, 1219.0], [(100.0, 'atm'), 7.850000e+07, 1.28, 1401.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 273 pdep_arrhenius('C2H3 + O2 <=> C2H2 + HO2', [(0.01, 'atm'), 1.080000e+07, 1.28, 3322.0], [(0.1, 'atm'), 7.750000e+06, 1.33, 3216.0], [(0.316, 'atm'), 1.210000e+07, 1.27, 3311.0], [(1.0, 'atm'), 2.150000e+07, 1.19, 3367.0], [(3.16, 'atm'), 1.130000e+08, 1.0, 3695.0], [(10.0, 'atm'), 1.310000e+11, 0.12, 5872.0], [(31.6, 'atm'), 1.190000e+09, 0.82, 5617.0], [(100.0, 'atm'), 1.060000e+17, -1.45, 12230.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 274 pdep_arrhenius('C2H3 + O2 <=> C2H2 + HO2', [(0.01, 'atm'), 4.760000e+01, 2.75, -796.4], [(0.1, 'atm'), 5.160000e+01, 2.73, -768.3], [(0.316, 'atm'), 5.550000e+01, 2.73, -658.5], [(1.0, 'atm'), 4.600000e+01, 2.76, -492.8], [(3.16, 'atm'), 3.750000e+00, 3.07, -601.0], [(10.0, 'atm'), 5.480000e+00, 3.07, 85.7], [(31.6, 'atm'), 4.470000e+08, 0.0, 955.0], [(100.0, 'atm'), 2.020000e+01, 2.94, 1847.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # \DUP\PDEPP # Reaction 275 pdep_arrhenius('C2H3 + O2 <=> CHOCHO + H', [(0.01, 'atm'), 4.790000e+14, -1.03, 912.0], [(0.1, 'atm'), 5.030000e+14, -1.04, 922.5], [(0.316, 'atm'), 6.430000e+14, -1.07, 982.9], [(1.0, 'atm'), 3.730000e+15, -1.29, 1441.0], [(3.16, 'atm'), 2.440000e+18, -2.13, 3234.0], [(10.0, 'atm'), 1.300000e+15, -1.09, 2393.0], [(31.6, 'atm'), 3.570000e+33, -6.5, 14910.0], [(100.0, 'atm'), 3.280000e+31, -5.76, 16250.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 276 pdep_arrhenius('C2H3 + O2 <=> CHOCHO + H', [(0.01, 'atm'), 2.800000e-04, 4.04, -7019.0], [(0.1, 'atm'), 3.450000e-04, 4.01, -6978.0], [(0.316, 'atm'), 9.730000e-04, 3.89, -6768.0], [(1.0, 'atm'), 4.980000e-01, 3.15, -5496.0], [(3.16, 'atm'), 1.340000e+05, 1.67, -2931.0], [(10.0, 'atm'), 4.500000e+15, -3.08, -4836.0], [(31.6, 'atm'), 3.840000e+10, 0.22, 941.3], [(100.0, 'atm'), 2.750000e+08, 0.83, 857.6], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 277 pdep_arrhenius('C2H3 + O2 <=> CH2CO + OH', [(0.01, 'atm'), 8.660000e+02, 2.41, 6061.0], [(0.1, 'atm'), 8.910000e+02, 2.41, 6078.0], [(0.316, 'atm'), 9.430000e+02, 2.4, 6112.0], [(1.0, 'atm'), 1.060000e+03, 2.39, 6180.0], [(3.16, 'atm'), 1.090000e+03, 2.38, 6179.0], [(10.0, 'atm'), 1.390000e+03, 2.36, 6074.0], [(31.6, 'atm'), 2.490000e+06, 1.42, 8480.0], [(100.0, 'atm'), 1.660000e+10, 0.36, 12010.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 278 pdep_arrhenius('C2H3 + O2 <=> CH2CO + OH', [(0.01, 'atm'), 1.820000e-01, 3.12, 1331.0], [(0.1, 'atm'), 2.070000e-01, 3.11, 1383.0], [(0.316, 'atm'), 2.710000e-01, 3.08, 1496.0], [(1.0, 'atm'), 5.260000e-01, 3.01, 1777.0], [(3.16, 'atm'), 1.370000e+00, 2.9, 2225.0], [(10.0, 'atm'), 4.190000e-01, 2.93, 2052.0], [(31.6, 'atm'), 1.190000e-04, 4.21, 2043.0], [(100.0, 'atm'), 1.300000e-03, 3.97, 3414.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 279 pdep_arrhenius('C2H3 + O2 <=> CH2O + HCO', [(0.01, 'atm'), 2.490000e+36, -7.6, 12640.0], [(0.1, 'atm'), 2.430000e+36, -7.6, 12610.0], [(0.316, 'atm'), 1.950000e+36, -7.57, 12490.0], [(1.0, 'atm'), 2.730000e+35, -7.32, 11820.0], [(3.16, 'atm'), 1.430000e+36, -7.47, 12460.0], [(10.0, 'atm'), 5.180000e+35, -7.2, 13430.0], [(31.6, 'atm'), 3.190000e+20, -2.57, 5578.0], [(100.0, 'atm'), 2.730000e+33, -6.28, 16000.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 280 pdep_arrhenius('C2H3 + O2 <=> CH2O + HCO', [(0.01, 'atm'), 4.540000e+15, -1.28, 515.3], [(0.1, 'atm'), 4.590000e+15, -1.28, 513.0], [(0.316, 'atm'), 4.810000e+15, -1.29, 520.6], [(1.0, 'atm'), 6.080000e+15, -1.31, 645.7], [(3.16, 'atm'), 9.450000e+15, -1.36, 1066.0], [(10.0, 'atm'), 2.560000e+15, -1.18, 1429.0], [(31.6, 'atm'), 1.030000e+69, -19.23, 14760.0], [(100.0, 'atm'), 4.210000e+10, 0.19, 830.6], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 281 pdep_arrhenius('C2H3 + O2 => CH2O + H + CO', [(0.01, 'atm'), 5.820000e+36, -7.6, 12640.0], [(0.1, 'atm'), 5.660000e+36, -7.6, 12610.0], [(0.316, 'atm'), 4.550000e+36, -7.57, 12490.0], [(1.0, 'atm'), 6.360000e+35, -7.32, 11820.0], [(3.16, 'atm'), 3.350000e+36, -7.47, 12460.0], [(10.0, 'atm'), 1.210000e+36, -7.2, 13430.0], [(31.6, 'atm'), 7.430000e+20, -2.57, 5578.0], [(100.0, 'atm'), 6.360000e+33, -6.28, 16000.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 282 pdep_arrhenius('C2H3 + O2 => CH2O + H + CO', [(0.01, 'atm'), 1.060000e+16, -1.28, 515.3], [(0.1, 'atm'), 1.070000e+16, -1.28, 513.0], [(0.316, 'atm'), 1.130000e+16, -1.29, 520.6], [(1.0, 'atm'), 1.420000e+16, -1.31, 645.7], [(3.16, 'atm'), 2.200000e+16, -1.36, 1066.0], [(10.0, 'atm'), 5.980000e+15, -1.18, 1429.0], [(31.6, 'atm'), 2.390000e+69, -19.23, 14760.0], [(100.0, 'atm'), 9.810000e+10, 0.19, 830.6], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 283 pdep_arrhenius('C2H3 + O2 <=> CO + CH3O', [(0.01, 'atm'), 8.190000e+18, -2.66, 3201.0], [(0.1, 'atm'), 4.060000e+14, -1.32, 885.8], [(0.316, 'atm'), 4.340000e+14, -1.33, 900.6], [(1.0, 'atm'), 1.030000e+11, -0.33, -747.8], [(3.16, 'atm'), 1.890000e+12, -3.0, -8995.0], [(10.0, 'atm'), 1.930000e+24, -5.63, 1.8], [(31.6, 'atm'), 1.100000e+18, -2.22, 5178.0], [(100.0, 'atm'), 5.790000e+32, -6.45, 16810.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 284 pdep_arrhenius('C2H3 + O2 <=> CO + CH3O', [(0.01, 'atm'), 1.290000e+09, 0.18, -1717.0], [(0.1, 'atm'), 5.990000e+11, -2.93, -9564.0], [(0.316, 'atm'), 2.910000e+11, -2.93, -10120.0], [(1.0, 'atm'), 5.770000e+21, -3.54, 4772.0], [(3.16, 'atm'), 4.990000e+15, -1.62, 1849.0], [(10.0, 'atm'), 9.330000e+16, -1.96, 3324.0], [(31.6, 'atm'), 1.020000e+72, -20.69, 15860.0], [(100.0, 'atm'), 1.100000e+09, 0.31, 1024.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 285 pdep_arrhenius('C2H3 + O2 <=> CO2 + CH3', [(0.01, 'atm'), 2.370000e+35, -7.76, 12630.0], [(0.1, 'atm'), 1.730000e+35, -7.72, 12520.0], [(0.316, 'atm'), 4.470000e+34, -7.55, 12140.0], [(1.0, 'atm'), 7.250000e+31, -6.7, 10440.0], [(3.16, 'atm'), 3.630000e+35, -7.75, 12830.0], [(10.0, 'atm'), 2.090000e+35, -7.53, 14050.0], [(31.6, 'atm'), 3.840000e+18, -2.44, 5408.0], [(100.0, 'atm'), 1.210000e+32, -6.32, 16190.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 286 pdep_arrhenius('C2H3 + O2 <=> CO2 + CH3', [(0.01, 'atm'), 6.270000e+13, -1.16, 406.3], [(0.1, 'atm'), 6.240000e+13, -1.16, 401.4], [(0.316, 'atm'), 6.120000e+13, -1.16, 397.0], [(1.0, 'atm'), 5.320000e+13, -1.14, 446.7], [(3.16, 'atm'), 1.450000e+14, -1.26, 987.7], [(10.0, 'atm'), 5.020000e+13, -1.11, 1409.0], [(31.6, 'atm'), 1.400000e+70, -20.11, 15430.0], [(100.0, 'atm'), 9.210000e+08, 0.25, 855.3], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 287 pdep_arrhenius('C2H3OO <=> CHCHO + OH', [(0.01, 'atm'), 3.640000e+49, -12.13, 67420.0], [(0.1, 'atm'), 1.440000e+36, -9.92, 41220.0], [(0.316, 'atm'), 4.180000e+40, -10.53, 43670.0], [(1.0, 'atm'), 3.790000e+46, -10.72, 51900.0], [(3.16, 'atm'), 1.600000e+49, -11.24, 54150.0], [(10.0, 'atm'), 2.380000e+51, -11.64, 56980.0], [(31.6, 'atm'), 2.000000e+54, -12.22, 61840.0], [(100.0, 'atm'), 9.540000e+195, -52.27, 163500.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 288 pdep_arrhenius('C2H3OO <=> CHCHO + OH', [(0.01, 'atm'), 1.170000e+56, -14.81, 60700.0], [(0.1, 'atm'), 2.320000e+40, -9.39, 50420.0], [(0.316, 'atm'), 1.610000e+43, -9.99, 50290.0], [(1.0, 'atm'), 2.330000e+124, -36.77, 70100.0], [(3.16, 'atm'), 1.880000e+103, -29.49, 65410.0], [(10.0, 'atm'), 5.960000e+86, -23.81, 62170.0], [(31.6, 'atm'), 1.510000e+57, -13.94, 55390.0], [(100.0, 'atm'), 1.790000e+34, -6.4, 50000.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 289 pdep_arrhenius('C2H3OO <=> CH2CHO + O', [(0.01, 'atm'), 2.700000e+180, -48.19, 169300.0], [(0.1, 'atm'), 3.900000e+38, -8.69, 42770.0], [(0.316, 'atm'), 4.570000e+47, -11.21, 47050.0], [(1.0, 'atm'), 7.620000e+81, -21.28, 65080.0], [(3.16, 'atm'), 1.860000e+68, -16.83, 60680.0], [(10.0, 'atm'), 2.020000e+55, -12.69, 55840.0], [(31.6, 'atm'), 1.110000e+53, -11.79, 56690.0], [(100.0, 'atm'), 4.300000e+48, -10.31, 56090.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 290 pdep_arrhenius('C2H3OO <=> CH2CHO + O', [(0.01, 'atm'), 1.470000e+30, -6.64, 41110.0], [(0.1, 'atm'), 9.650000e-12, 5.96, 22890.0], [(0.316, 'atm'), 3.950000e+22, -3.71, 36270.0], [(1.0, 'atm'), 2.390000e+33, -6.62, 41280.0], [(3.16, 'atm'), 6.370000e+31, -5.96, 41260.0], [(10.0, 'atm'), 2.130000e+29, -5.1, 40710.0], [(31.6, 'atm'), 4.660000e+27, -4.5, 40530.0], [(100.0, 'atm'), 5.990000e+25, -3.85, 40120.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 291 pdep_arrhenius('C2H3OO <=> CHOCHO + H', [(0.01, 'atm'), 6.410000e+80, -22.2, 51750.0], [(0.1, 'atm'), 3.310000e+65, -17.01, 48090.0], [(0.316, 'atm'), 5.980000e+51, -12.62, 43000.0], [(1.0, 'atm'), 1.480000e+44, -10.12, 40790.0], [(3.16, 'atm'), 1.260000e+59, -14.33, 51390.0], [(10.0, 'atm'), 4.930000e+26, -4.67, 34320.0], [(31.6, 'atm'), 2.060000e+33, -6.38, 39520.0], [(100.0, 'atm'), 1.300000e+32, -5.92, 40660.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 292 pdep_arrhenius('C2H3OO <=> CHOCHO + H', [(0.01, 'atm'), 1.190000e+28, -6.01, 28740.0], [(0.1, 'atm'), 1.400000e+25, -4.8, 28940.0], [(0.316, 'atm'), 2.910000e+20, -3.29, 27550.0], [(1.0, 'atm'), 1.580000e+19, -2.82, 27620.0], [(3.16, 'atm'), 1.930000e+22, -3.54, 29980.0], [(10.0, 'atm'), 7.510000e+29, -5.75, 34490.0], [(31.6, 'atm'), 7.140000e+61, -16.16, 43280.0], [(100.0, 'atm'), 1.140000e+19, -2.56, 29670.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 293 pdep_arrhenius('C2H3OO <=> CH2CO + OH', [(0.01, 'atm'), 1.150000e+47, -12.28, 75330.0], [(0.1, 'atm'), 8.430000e+09, -2.06, 33720.0], [(0.316, 'atm'), 6.060000e+04, 0.17, 34220.0], [(1.0, 'atm'), 1.510000e+19, -3.61, 43060.0], [(3.16, 'atm'), 2.130000e+33, -7.39, 51610.0], [(10.0, 'atm'), 4.440000e+36, -7.99, 54680.0], [(31.6, 'atm'), 1.190000e+37, -7.8, 56460.0], [(100.0, 'atm'), 9.080000e+35, -7.21, 57550.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 294 pdep_arrhenius('C2H3OO <=> CH2CO + OH', [(0.01, 'atm'), 2.310000e+02, -0.73, 25710.0], [(0.1, 'atm'), 1.830000e-23, 7.84, 20190.0], [(0.316, 'atm'), 3.820000e+63, -20.44, 43420.0], [(1.0, 'atm'), 3.180000e+27, -7.76, 37230.0], [(3.16, 'atm'), 2.320000e-05, 3.47, 31560.0], [(10.0, 'atm'), 1.060000e-01, 2.64, 34160.0], [(31.6, 'atm'), 5.620000e+02, 1.7, 36450.0], [(100.0, 'atm'), 1.110000e+07, 0.52, 38670.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 295 pdep_arrhenius('C2H3OO <=> CH2O + HCO', [(0.01, 'atm'), 1.660000e+174, -55.52, 60320.0], [(0.1, 'atm'), 9.030000e+66, -17.25, 48120.0], [(0.316, 'atm'), 1.820000e+43, -9.87, 37960.0], [(1.0, 'atm'), 8.640000e+33, -6.88, 34370.0], [(3.16, 'atm'), 7.290000e+171, -43.53, 191900.0], [(10.0, 'atm'), 1.030000e+32, -6.06, 35500.0], [(31.6, 'atm'), 1.850000e+34, -6.57, 38510.0], [(100.0, 'atm'), 5.700000e+29, -5.19, 36800.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 296 pdep_arrhenius('C2H3OO <=> CH2O + HCO', [(0.01, 'atm'), 2.270000e+35, -7.97, 31280.0], [(0.1, 'atm'), 2.080000e+26, -4.96, 28780.0], [(0.316, 'atm'), 1.450000e+20, -3.08, 26630.0], [(1.0, 'atm'), 1.060000e+130, -39.38, 54700.0], [(3.16, 'atm'), 2.350000e+34, -6.87, 35700.0], [(10.0, 'atm'), 2.180000e+175, -53.78, 68500.0], [(31.6, 'atm'), 1.070000e+185, -54.22, 88990.0], [(100.0, 'atm'), 4.680000e+02, 1.81, 18100.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 297 pdep_arrhenius('C2H3OO => CH2O + H + CO', [(0.01, 'atm'), 3.880000e+174, -55.52, 60320.0], [(0.1, 'atm'), 2.110000e+67, -17.25, 48120.0], [(0.316, 'atm'), 4.260000e+43, -9.87, 37960.0], [(1.0, 'atm'), 2.020000e+34, -6.88, 34370.0], [(3.16, 'atm'), 1.700000e+172, -43.53, 191900.0], [(10.0, 'atm'), 2.400000e+32, -6.06, 35500.0], [(31.6, 'atm'), 4.320000e+34, -6.57, 38510.0], [(100.0, 'atm'), 1.330000e+30, -5.19, 36800.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 298 pdep_arrhenius('C2H3OO => CH2O + H + CO', [(0.01, 'atm'), 5.290000e+35, -7.97, 31280.0], [(0.1, 'atm'), 4.850000e+26, -4.96, 28780.0], [(0.316, 'atm'), 3.370000e+20, -3.08, 26630.0], [(1.0, 'atm'), 2.460000e+130, -39.38, 54700.0], [(3.16, 'atm'), 5.490000e+34, -6.87, 35700.0], [(10.0, 'atm'), 5.090000e+175, -53.78, 68500.0], [(31.6, 'atm'), 2.490000e+185, -54.22, 88990.0], [(100.0, 'atm'), 1.090000e+03, 1.81, 18100.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # Reaction 299 pdep_arrhenius('C2H3OO <=> CO + CH3O', [(0.01, 'atm'), 5.200000e+33, -7.92, 31320.0], [(0.1, 'atm'), 1.260000e+98, -27.09, 64060.0], [(0.316, 'atm'), 1.800000e+33, -7.27, 33760.0], [(1.0, 'atm'), 3.830000e+33, -7.2, 35100.0], [(3.16, 'atm'), 1.280000e+79, -19.61, 74870.0], [(10.0, 'atm'), 4.070000e+32, -6.62, 37210.0], [(31.6, 'atm'), 6.860000e+44, -10.04, 47030.0], [(100.0, 'atm'), 1.000000e-10, 0.0, 0.0], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. # PLOG/1.000E+02 -1.07E+04 1.33 15620.0/ # Reaction 300 pdep_arrhenius('C2H3OO <=> CO + CH3O', [(0.01, 'atm'), 2.310000e+129, -41.86, 45850.0], [(0.1, 'atm'), 2.420000e+28, -5.99, 30540.0], [(0.316, 'atm'), 8.690000e-50, 16.63, -3900.0], [(1.0, 'atm'), 1.190000e-39, 13.61, -1317.0], [(3.16, 'atm'), 8.800000e+86, -23.08, 61010.0], [(10.0, 'atm'), 1.270000e+03, 1.44, 18660.0], [(31.6, 'atm'), 1.970000e+17, -2.23, 28590.0], [(100.0, 'atm'), 3.250000e+04, 1.694, 23327.6], options='duplicate') # \AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: !Refitted by Yang from 500K to 2000K, maximum error is 18.13% # PLOG/1.000E+02 1.16E-07 4.81 12010.0/ # C2H3OO<=>CO2+CH3 6.03E-03 3.46 17420 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. IS THIS NECESSARY? # PLOG/1.000E-02 5.09E+33 -7.95 31290.0/ # PLOG/1.000E-01 1.21E+118 -33.13 73790.0/ # PLOG/3.160E-01 8.56E+32 -7.21 33550.0/ # PLOG/1.000E+00 3.27E+33 -7.22 34990.0/ # PLOG/3.160E+00 3.49E-79 25.01 -21020.0/ # PLOG/1.000E+01 8.16E+32 -6.76 37270.0/ # PLOG/3.160E+01 7.01E+37 -8.06 42200.0/ # PLOG/1.000E+02 -2.51E+03 1.41 14420.0/ # DUP # C2H3OO<=>CO2+CH3 6.03E-03 3.46 17420 !\AUTHOR: !\REF: Goldsmith YEAR JOURNAL ETC !\COMMENT: WARNING: JOURNAL REFERENCE MISSING WARNING: Y. LI HAS REFITTED SOME RATE CONSTANTS. IS THIS NECESSARY? # PLOG/1.000E-02 4.20E+122 -39.75 43640.0/ # PLOG/1.000E-01 1.96E+29 -6.29 30920.0/ # PLOG/3.160E-01 5.10E-66 21.37 -11110.0/ # PLOG/1.000E+00 1.76E-47 15.85 -5283.0/ # PLOG/3.160E+00 3.82E+32 -6.8 35690.0/ # PLOG/1.000E+01 4.62E+00 2.1 17170.0/ # PLOG/3.160E+01 3.49E+14 -1.58 26470.0/ # PLOG/1.000E+02 4.05E-09 5.14 10480.0/ # DUP # Reaction 301 reaction('CHOCHO + OH => HCO + CO + H2O', [6.132990e+04, 2.65, -4586.4]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 302 reaction('C2H3 + H <=> C2H2 + H2', [1.700000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:86TSA/ HAM !\COMMENT: # Reaction 303 reaction('C2H3 + H <=> H2CC + H2', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:USC ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF USC MECH ESTIMATE? # Reaction 304 reaction('C2H3 + OH <=> C2H2 + H2O', [3.011000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 305 reaction('C2H3 + CH3 <=> CH4 + C2H2', [3.920000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:Tsang, W.; Hampson, R.F., J. Phys. Chem. Ref. Data 15, 1087 (1986) !\COMMENT: # Reaction 306 reaction('C2H3 + C2H3 <=> C2H2 + C2H4', [9.600000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \C2H3 # =========================================================================================================== # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \C2H4 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C2H2 # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 307 falloff_reaction('C2H + H (+ M) <=> C2H2 (+ M)', kf=[1.000000e+17, 0.0, 0.0], kf0=[3.750000e+33, -4.8, 1900.0], efficiencies='H2O:6.0 HE:0.7 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.646, T3=132.0, T1=1315.0, T2=5566.0)) # \AUTHOR: !\REF: GRI 3.0 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # Reaction 308 falloff_reaction('C2H2 (+ M) <=> H2CC (+ M)', kf=[8.000000e+14, -0.52, 50750.0], kf0=[2.450000e+15, -0.64, 49700.0], efficiencies='H2O:6.0 C2H6:3.0 CH4:2.0 C2H4:2.5 C2H2:2.5 H2:2.0 CO2:2.0 CO:1.5') # \AUTHOR: !\REF:99 LAS/ WA !\COMMENT: # LOW-PRESSURE-LIMIT # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 309 reaction('C2H2 + O <=> CH2 + CO', [7.395000e+08, 1.28, 2472.0]) # \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\COMMENT: # Reaction 310 reaction('C2H2 + O <=> HCCO + H', [2.958000e+09, 1.28, 2472.0]) # \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\COMMENT: # Reaction 311 reaction('C2H2 + HO2 <=> CH2CO + OH', [6.030000e+09, 0.0, 7949.0]) # \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\COMMENT: # Reaction 312 reaction('C2H2 + HCO <=> C2H3 + CO', [1.000000e+07, 2.0, 6000.0]) # \AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? # Reaction 313 reaction('C2H2 + CH2 <=> C3H3 + H', [1.200000e+13, 0.0, 6620.0]) # \AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? # Reaction 314 reaction('C2H2 + CH2(S) <=> C3H3 + H', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? # Reaction 315 reaction('C2H2 + HCCO <=> C3H3 + CO', [1.000000e+11, 0.0, 3000.0]) # \AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? # Reaction 316 reaction('H2CC + H <=> C2H2 + H', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? # Reaction 317 reaction('H2CC + OH <=> CH2CO + H', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? # Reaction 318 reaction('H2CC + O2 <=> HCO + HCO', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:GRI 3.0 AND USC II !\COMMENT: WARNING: WHICH IS FROM GRI AND WHICH IS USC? # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 319 reaction('C2H2 + OH <=> C2H + H2O', [2.632000e+06, 2.14, 17060.0]) # \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT: # Reaction 320 pdep_arrhenius('C2H2 + OH <=> HCCOH + H', [(0.01, 'atm'), 2.800000e+05, 2.28, 12420.0], [(0.025, 'atm'), 7.467000e+05, 2.16, 12550.0], [(0.1, 'atm'), 1.776000e+06, 2.04, 12670.0], [(1.0, 'atm'), 2.415000e+06, 2.0, 12710.0], [(10.0, 'atm'), 3.210000e+06, 1.97, 12810.0], [(100.0, 'atm'), 7.347000e+06, 1.89, 13600.0]) # \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT: # Reaction 321 pdep_arrhenius('C2H2 + OH <=> CH2CO + H', [(0.01, 'atm'), 1.578000e+03, 2.56, -844.5], [(0.025, 'atm'), 1.518000e+04, 2.28, -292.1], [(0.1, 'atm'), 3.017000e+05, 1.92, 598.1], [(1.0, 'atm'), 7.528000e+06, 1.55, 2106.0], [(10.0, 'atm'), 5.101000e+06, 1.65, 3400.0], [(100.0, 'atm'), 1.457000e+04, 2.45, 4477.0]) # \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT: # Reaction 322 pdep_arrhenius('C2H2 + OH <=> CH3 + CO', [(0.01, 'atm'), 4.757000e+05, 1.68, -329.8], [(0.025, 'atm'), 4.372000e+06, 1.4, 226.5], [(0.1, 'atm'), 7.648000e+07, 1.05, 1115.0], [(1.0, 'atm'), 1.277000e+09, 0.73, 2579.0], [(10.0, 'atm'), 4.312000e+08, 0.92, 3736.0], [(100.0, 'atm'), 8.250000e+05, 1.77, 4697.0]) # \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT: # Reaction 323 pdep_arrhenius('C2H2 + OH <=> C2H2OH', [(0.01, 'atm'), 3.913000e+32, -7.126, 5824.0], [(0.025, 'atm'), 1.067000e+32, -6.847, 5508.0], [(0.1, 'atm'), 1.646000e+32, -6.717, 5822.0], [(1.0, 'atm'), 1.387000e+31, -6.087, 6348.0], [(10.0, 'atm'), 2.892000e+29, -5.288, 7055.0], [(100.0, 'atm'), 1.367000e+25, -3.754, 6543.0]) # \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\COMMENT: # Reaction 324 reaction('H + HCCOH <=> H + CH2CO', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:GRI 2.11 !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \C2H # =========================================================================================================== # Reaction 325 reaction('C2H + O2 <=> CO2 + CHV', [2.170000e+10, 0.0, 0.0]) # \AUTHOR: !\REF:DEVRIENDT, VAN LOOK, CEURSTERS, AND PEETERS, CHEM PHYS LETT. 261 (1996) 450, C2H+O2 !\COMMENT: # Reaction 326 reaction('C2H + O2 <=> HCO + CO', [5.000000e+13, 0.0, 1500.0]) # \AUTHOR: !\REF:GRI !\COMMENT: # Reaction 327 reaction('C2H + O <=> CO + CHV', [6.200000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:OHV KATHROTIA ET AL. COMB & FLAME 2010 !\COMMENT: # Reaction 328 reaction('C2H + O <=> CO + CH', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:GRI !\COMMENT: # Reaction 329 reaction('C2H + H2 <=> H + C2H2', [4.900000e+05, 2.5, 560.0]) # \AUTHOR: !\REF:GRI !\COMMENT: # Reaction 330 reaction('C2H + OH <=> H + HCCO', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:GRI !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \C2H # =========================================================================================================== # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: C2H2 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \CH3CHO # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 331 falloff_reaction('CH3CHO (+ M) <=> CH3 + HCO (+ M)', kf=[2.450000e+22, -1.74, 86355.0], kf0=[1.030000e+59, -11.3, 95912.5], falloff=Troe(A=0.00249, T3=718.1, T1=6.089, T2=3780.0)) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL 114, NO. 2, 2010 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # Reaction 332 falloff_reaction('CH3CHO (+ M) <=> CH4 + CO (+ M)', kf=[2.720000e+21, -1.74, 86355.0], kf0=[1.144000e+58, -11.3, 95912.5], falloff=Troe(A=0.00249, T3=718.1, T1=6.089, T2=3780.0)) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL 114, NO. 2, 2010 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 333 reaction('CH3CHO + O2 <=> CH3CO + HO2', [3.010000e+13, 0.0, 39150.0]) # \AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: # Reaction 334 reaction('CH3CHO + O <=> CH3CO + OH', [5.940000e+12, 0.0, 1868.0]) # \AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT IS SOURCE OF NIST DATA? # Reaction 335 reaction('CH3CHO + H <=> CH3CO + H2', [1.310000e+05, 2.58, 1220.0]) # \AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\COMMENT: # Reaction 336 reaction('CH3CHO + OH <=> CH3CO + H2O', [3.370000e+12, 0.0, -619.0]) # \AUTHOR: !\REF:JUAN LI'S PHD THESIS !\COMMENT: WARNING: UNPUBLISHED RESULTS? # Reaction 337 reaction('CH3CHO + HO2 <=> CH3CO + H2O2', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: !\COMMENT: # Reaction 338 reaction('CH3CHO + CH3 <=> CH3CO + CH4', [7.080000e-04, 4.58, 1966.0]) # \AUTHOR: !\REF: GUPTE ET AL.,PROC COMBUST INST 31 (2007) 167174 !\COMMENT: # Reaction 339 reaction('CH3CHO + CH3O2 <=> CH3CO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: # Reaction 340 reaction('CH3CHO + CH3CO3 <=> CH3CO + CH3CO3H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !\COMMENT: WARNING: WHY IS THIS RATE CONSTANT SAME AS ABOVE? # Reaction 341 reaction('CH3CHO + H <=> CH2CHO + H2', [2.720000e+03, 3.1, 5210.0]) # \AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\COMMENT: # Reaction 342 reaction('CH3CHO + OH <=> CH2CHO + H2O', [1.720000e+05, 2.4, 815.0]) # \AUTHOR: !\REF:TAYLOR ET AL. 1996 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 343 reaction('CH3CHO + OH <=> CH3 + HOCHO', [3.000000e+15, -1.076, 0.0]) # \AUTHOR: !\REF:TAYLOR ET AL. 1996 !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \CH3CO # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 344 falloff_reaction('CH3CO (+ M) <=> CH3 + CO (+ M)', kf=[1.070000e+12, 0.63, 16900.0], kf0=[5.650000e+18, -0.97, 14600.0], falloff=Troe(A=0.629, T3=8730000000.0, T1=5.52, T2=76000000.0)) # \AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # Reaction 345 falloff_reaction('CH3CO (+ M) <=> CH2CO + H (+ M)', kf=[9.413000e+07, 1.917, 44987.2], kf0=[1.516000e+51, -10.27, 55390.0], falloff=Troe(A=0.6009, T3=8103000000.0, T1=667.7, T2=5000000000.0)) # \AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 # LOW-PRESSURE-LIMIT # TROE PARAMETERS # \COMMENT: DEFINED IN THE REVERSE FROM SJK, P DEPENDENCE FROM CHEMDIS, IMPORTANT FOR ACETONE FLAME SPEEDS WARNING: IF PRESSURE DEPENDENCIES FROM BOTH PATHWAYS ARE NOT FROM SINGLE CALCULATION THEN P-DEPENDENCY MAY BE WRONG # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 346 reaction('CH3CO + H <=> CH2CO + H2', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: NO SOURCE OF ESTIMATE # Reaction 347 reaction('CH3CO + O <=> CH2CO + OH', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: NO SOURCE OF ESTIMATE # Reaction 348 reaction('CH3CO + CH3 <=> CH2CO + CH4', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: NO SOURCE OF ESTIMATE # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 349 reaction('CH3CO + O2 <=> CH3CO3', [1.200000e+11, 0.0, -1100.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: # Reaction 350 reaction('CH3CO3 + HO2 <=> CH3CO3H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 351 reaction('H2O2 + CH3CO3 <=> HO2 + CH3CO3H', [2.410000e+12, 0.0, 9936.0]) # \AUTHOR: !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 352 reaction('CH4 + CH3CO3 <=> CH3 + CH3CO3H', [1.810000e+11, 0.0, 18480.0]) # \AUTHOR: !\REF:BASED ON CH4+CH3O2 !\COMMENT: WARNING: HAS RATE CONSTANT BEEN ALTERED? BY OW MUCH? # =========================================================================================================== # \ENDSUBSPECIES: \CH3CO # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \C2H3OH # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 353 pdep_arrhenius('C2H3OH <=> CH3CHO', [(0.1, 'atm'), 7.420000e+46, -10.56, 67420.0], [(1.0, 'atm'), 4.420000e+42, -9.09, 67069.2], [(100.0, 'atm'), 2.900000e+27, -4.35, 61612.9]) # \AUTHOR: !\REF:CHANGED PRODUCTS FROM CH3+HCO !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 354 reaction('C2H3OH + O2 <=> CH2CHO + HO2', [5.310000e+11, 0.21, 39830.0]) # \AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE? # Reaction 355 reaction('C2H3OH + O <=> CH2CHO + OH', [1.875000e+06, 1.9, -860.0]) # \AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE? # Reaction 356 reaction('C2H3OH + H <=> CH2CHO + H2', [1.480000e+03, 3.077, 7220.0]) # \AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\COMMENT: WARNING: EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION # Reaction 357 reaction('C2H3OH + OH <=> CH2CHO + H2O', [3.330000e+09, 1.1, 540.5]) # \AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE? # Reaction 358 reaction('C2H3OH + CH3 <=> CH2CHO + CH4', [2.030000e-08, 5.9, 1052.0]) # \AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE? # Reaction 359 reaction('C2H3OH + CH3O2 <=> CH2CHO + CH3O2H', [3.400000e+03, 2.5, 8922.0]) # \AUTHOR: !\REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA !\COMMENT: WARNING: WHAT IS SOURCE? # Reaction 360 reaction('C2H3OH + H <=> C2H2OH + H2', [2.470000e+07, 2.03, 15200.0]) # \AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\COMMENT: WARNING: EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 361 reaction('C2H3OH + H <=> PC2H4OH', [3.010000e+08, 1.577, 3670.0]) # \AUTHOR: !\REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\COMMENT: WARNING: EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION # Reaction 362 reaction('C2H3OH + HO2 <=> CH3CHO + HO2', [1.490000e+05, 1.67, 6810.0]) # \AUTHOR: !\REF:DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483 (2009) 25-29 !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \C2H3OH # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: CH2CHO # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 363 falloff_reaction('CH2CHO (+ M) <=> CH2CO + H (+ M)', kf=[1.430000e+15, -0.15, 45600.0], kf0=[6.000000e+29, -3.8, 43423.9], falloff=Troe(A=0.985, T3=393.0, T1=9800000000.0, T2=5000000000.0)) # \AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # Reaction 364 falloff_reaction('CH2CHO (+ M) <=> CH3 + CO (+ M)', kf=[2.930000e+12, 0.29, 40300.0], kf0=[9.520000e+33, -5.07, 41300.0], falloff=Troe(A=7.13e-17, T3=1150.0, T1=4990000000.0, T2=1790000000.0)) # \AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # =========================================================================================================== # \ENDSUBSPECIES: \CH2CHO # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \CH3CO3H # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 365 reaction('CH3CO3H <=> CH3CO2 + OH', [5.010000e+14, 0.0, 40150.0]) # \AUTHOR: !\REF:SAHETCHIAN ET AL. 1992 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 366 reaction('CH3CO3 + CH2O <=> CH3CO3H + HCO', [1.990000e+12, 0.0, 11660.0]) # \AUTHOR: !\REF:ANALOGY TO CH3O2+CH2O !\COMMENT: WARNING: POORLY-DEFINED IN THIS DIRECTION? # Reaction 367 reaction('CH3CO3 + C2H6 <=> CH3CO3H + C2H5', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO CH3O2+CH2O !\COMMENT: WARNING: POORLY-DEFINED IN THIS DIRECTION? # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 368 three_body_reaction('CH3CO2 + M <=> CH3 + CO2 + M', [4.400000e+15, 0.0, 10500.0]) # \AUTHOR: !\REF:ANALOGY TO CH3CO<=>CH3+CO !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 369 pdep_arrhenius('CH2CHO + O2 <=> O2CH2CHO', [(0.01, 'atm'), 1.580000e+77, -21.9, 19350.0], [(0.1, 'atm'), 3.880000e+69, -18.84, 19240.0], [(1.0, 'atm'), 7.800000e+59, -15.4, 17650.0], [(10.0, 'atm'), 3.050000e+50, -12.2, 15630.0]) # \AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: # Reaction 370 pdep_arrhenius('CH2CHO + O2 <=> CH2CO + HO2', [(0.01, 'atm'), 1.880000e+05, 2.37, 23730.0], [(0.1, 'atm'), 1.880000e+05, 2.37, 27370.0], [(1.0, 'atm'), 2.510000e+05, 2.33, 23800.0], [(10.0, 'atm'), 7.050000e+07, 1.63, 25290.0]) # \AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: # Reaction 371 pdep_arrhenius('CH2CHO + O2 => CH2O + CO + OH', [(0.01, 'atm'), 2.680000e+17, -1.84, 6530.0], [(0.1, 'atm'), 1.520000e+20, -2.58, 8980.0], [(1.0, 'atm'), 1.650000e+19, -2.22, 10340.0], [(10.0, 'atm'), 8.953000e+13, -0.6, 10120.0]) # \AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: # Reaction 372 pdep_arrhenius('CH2CHO + O2 <=> HO2CH2CO', [(0.01, 'atm'), 3.640000e+65, -21.87, 19020.0], [(0.1, 'atm'), 3.640000e+58, -19.0, 19090.0], [(1.0, 'atm'), 6.650000e+48, -15.55, 17460.0], [(10.0, 'atm'), 4.800000e+38, -12.14, 14960.0]) # \AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: # Reaction 373 pdep_arrhenius('O2CH2CHO <=> HO2CH2CO', [(0.01, 'atm'), 8.270000e+30, -6.65, 24500.0], [(0.1, 'atm'), 1.730000e+26, -4.99, 23760.0], [(1.0, 'atm'), 9.030000e+19, -2.92, 22170.0], [(10.0, 'atm'), 1.430000e+16, -1.67, 21210.0]) # \AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: # Reaction 374 pdep_arrhenius('O2CH2CHO <=> CH2CO + HO2', [(0.01, 'atm'), 2.050000e+40, -13.31, 52150.0], [(0.1, 'atm'), 5.720000e+45, -14.0, 52200.0], [(1.0, 'atm'), 4.160000e+55, -15.76, 55080.0], [(10.0, 'atm'), 1.120000e+61, -16.04, 60010.0]) # \AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: # Reaction 375 pdep_arrhenius('HO2CH2CO => CO + CH2O + OH', [(0.01, 'atm'), 2.360000e+17, -2.95, 8100.0], [(0.1, 'atm'), 2.380000e+18, -2.95, 8100.0], [(1.0, 'atm'), 2.510000e+19, -2.95, 8110.0], [(10.0, 'atm'), 4.160000e+20, -3.02, 8240.0]) # \AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: # Reaction 376 pdep_arrhenius('HO2CH2CO <=> CH2CO + HO2', [(0.01, 'atm'), 1.120000e+07, -3.76, 21680.0], [(0.1, 'atm'), 1.100000e+08, -3.76, 21680.0], [(1.0, 'atm'), 9.200000e+08, -3.73, 21630.0], [(10.0, 'atm'), 2.090000e+09, -3.55, 21220.0]) # \AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \CH3CO3H # =========================================================================================================== # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \CH3CHO # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \CH2CO # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # Reaction 377 falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)', kf=[8.100000e+11, 0.0, 0.0], kf0=[2.690000e+33, -5.11, 7095.0], efficiencies='H2O:6.0 HE:0.7 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.5907, T3=275.0, T1=1226.0, T2=5185.0)) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 378 reaction('CH2CO + H <=> HCCO + H2', [1.401000e+15, -0.171, 8783.2]) # \AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 !\COMMENT: WARNING: SEE COMMENTS IN PREVIOUS VERSION OF MECHANISM # Reaction 379 reaction('CH2CO + O <=> HCCO + OH', [1.000000e+13, 0.0, 8000.0]) # \AUTHOR: !\REF:WKM ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF ESTIMATE? # Reaction 380 reaction('CH2CO + OH <=> HCCO + H2O', [1.000000e+13, 0.0, 2000.0]) # \AUTHOR: !\REF:WKM ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF ESTIMATE? # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 381 reaction('CH2CO + H <=> CH3 + CO', [7.704000e+13, -0.171, 4183.2]) # \AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 !\COMMENT: WARNING: SEE COMMENTS IN PREVIOUS VERSION OF MECHANISM # Reaction 382 reaction('CH + CH2O <=> H + CH2CO', [9.460000e+13, 0.0, -515.0]) # \AUTHOR: !\REF:REG 2.11 !\COMMENT: WARNING: SOURCE OF RATE CONSTANT UNCLEAR # Reaction 383 reaction('CH2CO + O <=> CH2 + CO2', [1.750000e+12, 0.0, 1350.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 384 reaction('CH2CO + OH <=> CH2OH + CO', [2.000000e+12, 0.0, -1010.0]) # \AUTHOR: !\REF:BROWN ET AL. CHEM. PHYS. LETT. 1989, 161, 491. !\COMMENT: # Reaction 385 reaction('CH2CO + CH2(S) <=> C2H4 + CO', [1.600000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:WKM CALCULATION !\COMMENT: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT # Reaction 386 reaction('CH2CO + CH3 <=> C2H5 + CO', [4.769000e+04, 2.312, 9468.0]) # \AUTHOR: !\REF:WKM CALCULATION !\COMMENT: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 387 reaction('HCCO + OH => H2 + CO + CO', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:WKM CALCULATION !\COMMENT: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT # Reaction 388 reaction('HCCO + O => H + CO + CO', [8.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:WKM CALCULATION !\COMMENT: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT # =========================================================================================================== # \SUBSPECIES: \HCCO # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 389 three_body_reaction('CH + CO + M <=> HCCO + M', [7.570000e+22, -1.9, 0.0]) # \AUTHOR: !\REF:J. CHEM. PHYS. 108: 6709-6716 1998 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 390 reaction('HCCO + H <=> CH2(S) + CO', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:GRI !\COMMENT: # Reaction 391 reaction('HCCO + O2 => OH + CO + CO', [1.910000e+11, -0.02, 1020.0]) # \AUTHOR: !\REF:KLIPPENSTEIN 2002 !\COMMENT: WARNING: WHAT IS JOURNAL/ISSUE? # Reaction 392 reaction('HCCO + O2 => CO2 + CO + H', [4.780000e+12, -0.142, 1150.0]) # \AUTHOR: !\REF:KLIPPENSTEIN 2002 !\COMMENT: WARNING: WHAT IS JOURNAL/ISSUE? # Reaction 393 reaction('CH + HCCO <=> CO + C2H2', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:REG 2.11 !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? # =========================================================================================================== # \ENDSUBSPECIES: \HCCO # =========================================================================================================== # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \CH2CO # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C2H5OH # \MECHCOMMENTS: # \MECHWARNINGS: KPS, 30/07/2015, LOW TEMPERATURE PATHWAYS FOR ETHANOL RADICALS+O2 ARE FROM VARYING SOURCES. ARE THERE ANY INCONSISTENCIES IN HPL/P-DEPENDENT KINETICS # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 394 pdep_arrhenius('C2H5OH <=> C2H4 + H2O', [(0.001, 'atm'), 3.410000e+59, -14.2, 83672.6], [(0.01, 'atm'), 2.620000e+57, -13.3, 85262.2], [(0.1, 'atm'), 1.650000e+52, -11.5, 84745.6], [(1.0, 'atm'), 5.230000e+43, -8.9, 81506.7], [(10.0, 'atm'), 4.590000e+32, -5.6, 76062.4], [(100.0, 'atm'), 3.840000e+20, -2.06, 69465.5]) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: # Reaction 395 pdep_arrhenius('C2H5OH <=> CH3 + CH2OH', [(0.001, 'atm'), 1.200000e+54, -12.9, 100005.7], [(0.01, 'atm'), 5.180000e+59, -14.0, 99906.4], [(0.1, 'atm'), 1.620000e+66, -15.3, 105390.5], [(1.0, 'atm'), 5.550000e+64, -14.5, 106183.0], [(10.0, 'atm'), 1.550000e+58, -12.3, 105768.0], [(100.0, 'atm'), 1.780000e+47, -8.96, 101058.8]) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: # Reaction 396 pdep_arrhenius('C2H5OH <=> C2H5 + OH', [(0.001, 'atm'), 8.100000e+46, -11.3, 111053.4], [(0.01, 'atm'), 1.860000e+56, -13.5, 107238.4], [(0.1, 'atm'), 4.650000e+63, -15.0, 109622.8], [(1.0, 'atm'), 4.460000e+65, -14.9, 112345.0], [(10.0, 'atm'), 2.790000e+61, -13.4, 113080.2], [(100.0, 'atm'), 6.170000e+51, -10.3, 109940.7]) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 397 reaction('C2H5OH + O <=> C2H5O + OH', [1.460000e-03, 4.73, 1727.0]) # \AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\COMMENT: # Reaction 398 reaction('C2H5OH + OH <=> C2H5O + H2O', [5.810000e-03, 4.28, -3560.0]) # \AUTHOR: !\REF: SMB 04/ 09/ 2013 !\COMMENT: Branching ratio changed for the underprediciotn of c2h4 in the JSR and flow reactor # Reaction 399 reaction('C2H5OH + H <=> C2H5O + H2', [9.450000e+02, 3.14, 8701.1]) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: # Reaction 400 reaction('C2H5OH + HO2 <=> C2H5O + H2O2', [6.470000e-07, 5.3, 10533.1]) # \AUTHOR: !\REF: Mittal 2013 !\COMMENT: increased by 1.75 Zhou WARNING: WHAT IS SOURCE OF RATE CONSTANT? # Reaction 401 reaction('C2H5OH + CH3 <=> C2H5O + CH4', [2.035000e+00, 3.57, 7721.0]) # \AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\COMMENT: # Reaction 402 reaction('C2H5OH + CH3O2 <=> C2H5O + CH3O2H', [3.236000e-07, 5.3, 10533.1]) # \AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 !\COMMENT: # Reaction 403 reaction('C2H5OH + C2H5 <=> PC2H4OH + C2H6', [5.000000e+10, 0.0, 13400.0]) # \AUTHOR: !\REF:1/ 2 OF C4H10+C2H5 !\COMMENT: WARNING: POOR ANALOGY? # Reaction 404 reaction('C2H5OH + O2 <=> SC2H4OH + HO2', [1.500000e+13, 0.0, 50150.0]) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: # Reaction 405 reaction('C2H5OH + O <=> SC2H4OH + OH', [1.450000e+05, 2.47, 876.0]) # \AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\COMMENT: # Reaction 406 reaction('C2H5OH + H <=> SC2H4OH + H2', [8.790000e+04, 2.68, 2910.0]) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: # Reaction 407 reaction('C2H5OH + OH <=> SC2H4OH + H2O', [7.520000e+04, 2.49, -1474.1]) # \AUTHOR: !\REF: SMB 04/ 09/ 2013 !\COMMENT: Branching ratio changed for the underprediciotn of c2h4 in the JSR and flow reactor # Reaction 408 reaction('C2H5OH + HO2 <=> SC2H4OH + H2O2', [2.450000e-05, 5.26, 7475.1]) # \AUTHOR: !\REF: Mittal 2013 !\COMMENT: increased by 1.75 Zhou WARNING: WHAT IS SOURCE OF RATE CONSTANT? # Reaction 409 reaction('C2H5OH + CH3 <=> SC2H4OH + CH4', [1.993000e+01, 3.37, 7634.0]) # \AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\COMMENT: # Reaction 410 reaction('C2H5OH + CH3O2 <=> SC2H4OH + CH3O2H', [1.225000e-05, 5.26, 7475.1]) # \AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 !\COMMENT: # Reaction 411 reaction('C2H5OH + C2H5 <=> SC2H4OH + C2H6', [5.000000e+10, 0.0, 10400.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? # Reaction 412 reaction('C2H5OH + O2 <=> PC2H4OH + HO2', [2.000000e+13, 0.0, 52800.0]) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: # Reaction 413 reaction('C2H5OH + O <=> PC2H4OH + OH', [9.690000e+02, 3.23, 4658.0]) # \AUTHOR: !\REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\COMMENT: # Reaction 414 reaction('C2H5OH + H <=> PC2H4OH + H2', [5.310000e+04, 2.81, 7490.0]) # \AUTHOR: !\REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\COMMENT: # Reaction 415 reaction('C2H5OH + OH <=> PC2H4OH + H2O', [3.760000e+03, 2.78, -1810.2]) # \AUTHOR: !\AUTHOR: !\REF: SMB 04/ 09/ 2013 !\COMMENT: Branching ratio changed for the underprediciotn of c2h4 in the JSR and flow re # Reaction 416 reaction('C2H5OH + HO2 <=> PC2H4OH + H2O2', [3.986000e-02, 4.3, 15333.0]) # \AUTHOR: !\REF: Mittal 2013 !\COMMENT: increased by 1.75 Zhou WARNING: WHAT IS SOURCE OF RATE CONSTANT? # Reaction 417 reaction('C2H5OH + CH3 <=> PC2H4OH + CH4', [3.300000e+02, 3.3, 12290.0]) # \AUTHOR: !\REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\COMMENT: # Reaction 418 reaction('C2H5OH + CH3O2 <=> PC2H4OH + CH3O2H', [1.995000e-02, 4.3, 15333.0]) # \AUTHOR: !\REF:ANAOLGY WITH C2H5OH+HO2 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 419 pdep_arrhenius('SC2H4OH <=> CH3CHO + H', [(0.001, 'atm'), 5.690000e+52, -13.38, 45049.0], [(0.01, 'atm'), 3.290000e+56, -14.12, 48129.0], [(0.1, 'atm'), 8.580000e+57, -14.16, 50743.0], [(1.0, 'atm'), 5.360000e+55, -13.15, 51886.0], [(10.0, 'atm'), 1.660000e+48, -10.64, 50297.0], [(20.0, 'atm'), 8.260000e+44, -9.59, 49218.0], [(50.0, 'atm'), 1.010000e+40, -8.06, 47439.0], [(100.0, 'atm'), 1.100000e+36, -6.84, 45899.0]) # \AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER? # Reaction 420 pdep_arrhenius('SC2H4OH <=> C2H3OH + H', [(0.001, 'atm'), 5.400000e+46, -11.63, 44323.0], [(0.01, 'atm'), 1.210000e+51, -12.55, 47240.0], [(0.1, 'atm'), 2.870000e+54, -13.15, 50702.0], [(1.0, 'atm'), 3.790000e+53, -12.51, 52560.0], [(10.0, 'atm'), 6.330000e+46, -10.2, 51441.0], [(20.0, 'atm'), 3.870000e+43, -9.17, 50440.0], [(50.0, 'atm'), 5.080000e+38, -7.65, 48713.0], [(100.0, 'atm'), 5.120000e+34, -6.41, 47182.0]) # \AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER? # Reaction 421 pdep_arrhenius('SC2H4OH <=> C2H5O', [(0.001, 'atm'), 5.480000e+45, -11.63, 44328.0], [(0.01, 'atm'), 2.540000e+49, -12.37, 46445.0], [(0.1, 'atm'), 1.650000e+54, -13.4, 50330.0], [(1.0, 'atm'), 1.810000e+55, -13.31, 53132.0], [(10.0, 'atm'), 4.580000e+49, -11.32, 52714.0], [(20.0, 'atm'), 4.110000e+46, -10.33, 51834.0], [(50.0, 'atm'), 6.680000e+41, -8.83, 50202.0], [(100.0, 'atm'), 6.540000e+37, -7.58, 48697.0]) # \AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER? # Reaction 422 pdep_arrhenius('SC2H4OH <=> PC2H4OH', [(0.001, 'atm'), 2.650000e+36, -8.86, 51019.0], [(0.01, 'atm'), 3.560000e+37, -8.89, 51114.0], [(0.1, 'atm'), 4.140000e+39, -9.19, 51912.0], [(1.0, 'atm'), 5.820000e+44, -10.34, 55296.0], [(10.0, 'atm'), 4.260000e+48, -11.06, 59458.0], [(20.0, 'atm'), 8.840000e+47, -10.74, 59901.0], [(50.0, 'atm'), 2.230000e+45, -9.84, 59604.0], [(100.0, 'atm'), 1.700000e+42, -8.83, 58737.0]) # \AUTHOR: !\REF:WKM CALCULATION. !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? THEORY? PAPER? # Reaction 423 reaction('CH3 + CH2O <=> C2H5O', [3.000000e+11, 0.0, 6336.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? # Reaction 424 reaction('CH3CHO + H <=> C2H5O', [4.610000e+07, 1.71, 7090.0]) # \AUTHOR: !\REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 425 reaction('C2H5O + O2 <=> CH3CHO + HO2', [4.280000e+10, 0.0, 1097.0]) # \AUTHOR: !\REF: HARTMANN ET AL. 1990 !\COMMENT: # Reaction 426 reaction('O2C2H4OH <=> PC2H4OH + O2', [3.900000e+16, -1.0, 30000.0]) # \AUTHOR: !\REF:BASED ON C3H6OH+O2 REACTION !\COMMENT: # Reaction 427 reaction('O2C2H4OH => OH + CH2O + CH2O', [1.250000e+11, 0.0, 18900.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? # Reaction 428 pdep_arrhenius('SC2H4OH + O2 <=> CH3CHO + HO2', [(0.01, 'atm'), 5.260000e+17, -1.637, 838.0], [(0.1, 'atm'), 5.260000e+17, -1.637, 838.0], [(1.0, 'atm'), 5.280000e+17, -1.638, 839.0], [(10.0, 'atm'), 1.540000e+18, -1.771, 1120.0], [(100.0, 'atm'), 3.780000e+20, -2.429, 3090.0]) # \AUTHOR: !\REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 !\COMMENT: # Reaction 429 pdep_arrhenius('SC2H4OH + O2 <=> C2H3OH + HO2', [(0.01, 'atm'), 5.120000e+02, 2.496, -414.0], [(0.1, 'atm'), 5.330000e+02, 2.49, -402.0], [(1.0, 'atm'), 7.620000e+02, 2.446, -296.0], [(10.0, 'atm'), 8.920000e+03, 2.146, 470.0], [(100.0, 'atm'), 4.380000e+05, 1.699, 2330.0]) # \AUTHOR: !\REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 !\COMMENT: # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: C2H5OH # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \CH3OCH3 # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 430 falloff_reaction('CH3OCH3 (+ M) <=> CH3 + CH3O (+ M)', kf=[2.330000e+19, -0.661, 84139.0], kf0=[1.720000e+59, -11.4, 93295.6], efficiencies='H2O:9.0 C2H6:4.5 N2:1.5 CO:2.25 CH4:3.0 H2:3.0 CO2:3.0 CH3OCH3:5.0', falloff=Troe(A=1.0, T3=1e-30, T1=880.0)) # \AUTHOR: !\REF:R. SIVARAMAKRISHNAN, ET AL. COMBUSTION AND FLAME, 158 (2011) 61 # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 431 reaction('CH3OCH3 + OH <=> CH3OCH2 + H2O', [9.350000e+05, 2.29, -780.7]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: # Reaction 432 reaction('CH3OCH3 + H <=> CH3OCH2 + H2', [7.721000e+06, 2.09, 3384.0]) # \AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !\COMMENT: WARNING: WHAT IS SOURCE? # Reaction 433 reaction('CH3OCH3 + O <=> CH3OCH2 + OH', [7.750000e+08, 1.36, 2250.0]) # \AUTHOR: !\REF:CURRAN 08 NIST FIT !\COMMENT: WARNING: WHAT IS SOURCE OF NIST DA # Reaction 434 reaction('CH3OCH3 + HO2 <=> CH3OCH2 + H2O2', [3.170000e-03, 4.64, 10556.0]) # \AUTHOR: !\REF:J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118 (2014) 1300-1308. !\COMMENT: # Reaction 435 reaction('CH3OCH3 + CH3O2 <=> CH3OCH2 + CH3O2H', [1.268000e-03, 4.64, 10556.0]) # \AUTHOR: !\REF:J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118 (2014) 1300-1308. !\COMMENT: # Reaction 436 reaction('CH3OCH3 + CH3 <=> CH3OCH2 + CH4', [7.020000e+00, 3.78, 9687.1]) # \AUTHOR: !\REF:R.S. TRANTER, P.T. LYNCH, C.J. ANNESLEY, THE JOURNAL OF PHYSICAL CHEMISTRY A, 116 (2012) 7287-7292. !\COMMENT: (A-FACTOR - 3.0) # Reaction 437 reaction('CH3OCH3 + O2 <=> CH3OCH2 + HO2', [4.100000e+13, 0.0, 44910.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: # Reaction 438 reaction('CH3OCH3 + CH3O <=> CH3OCH2 + CH3OH', [6.020000e+11, 0.0, 4074.0]) # \AUTHOR: !\REF:ESTIMATE, S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: # Reaction 439 reaction('CH3OCH3 + CH3OCH2O2 <=> CH3OCH2 + CH3OCH2O2H', [5.000000e+12, 0.0, 17690.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: # Reaction 440 reaction('CH3OCH3 + O2CHO <=> CH3OCH2 + HO2CHO', [4.425000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: # Reaction 441 reaction('CH3OCH3 + OCHO <=> CH3OCH2 + HOCHO', [1.000000e+13, 0.0, 17690.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 442 reaction('CH3OCH2 + CH3O <=> CH3OCH3 + CH2O', [2.410000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: # Reaction 443 reaction('CH3OCH2 + CH2O <=> CH3OCH3 + HCO', [5.490000e+03, 2.8, 5862.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: # Reaction 444 reaction('CH3OCH2 + CH3CHO <=> CH3OCH3 + CH3CO', [1.260000e+12, 0.0, 8499.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 445 pdep_arrhenius('CH3OCH2 <=> CH3 + CH2O', [(0.01, 'atm'), 7.494000e+23, -4.5152, 25236.1], [(0.1, 'atm'), 6.921000e+28, -5.7271, 27494.9], [(1.0, 'atm'), 4.229000e+29, -5.6103, 28898.3], [(10.0, 'atm'), 6.608000e+27, -4.7073, 29735.2], [(100.0, 'atm'), 2.659000e+29, -4.9358, 31785.5]) # \AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: KPS: RRKM/ME @ CBS-QB3. # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 446 pdep_arrhenius('CH3OCH2 + O2 <=> CH3OCH2O2', [(0.001, 'atm'), 1.120000e+18, -3.37, -4294.0], [(0.01, 'atm'), 1.330000e+21, -3.95, -2615.0], [(1.0, 'atm'), 1.130000e+28, -5.24, 4088.0], [(2.0, 'atm'), 3.910000e+27, -5.0, 4512.0], [(10.0, 'atm'), 2.750000e+24, -3.87, 4290.0], [(20.0, 'atm'), 2.970000e+22, -3.23, 3781.0], [(50.0, 'atm'), 5.190000e+19, -2.35, 2908.0], [(100.0, 'atm'), 5.430000e+17, -1.73, 2210.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 # Reaction 447 pdep_arrhenius('CH3OCH2 + O2 <=> CH2OCH2O2H', [(0.001, 'atm'), 5.080000e+20, -4.39, 469.0], [(0.01, 'atm'), 5.470000e+23, -4.96, 2183.0], [(1.0, 'atm'), 2.810000e+28, -5.63, 7848.0], [(2.0, 'atm'), 5.190000e+27, -5.33, 8144.0], [(10.0, 'atm'), 9.670000e+24, -4.36, 8417.0], [(20.0, 'atm'), 4.080000e+23, -3.9, 8494.0], [(50.0, 'atm'), 5.080000e+21, -3.28, 8585.0], [(100.0, 'atm'), 1.620000e+20, -2.81, 8619.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 # Reaction 448 pdep_arrhenius('CH3OCH2 + O2 => CH2O + CH2O + OH', [(0.001, 'atm'), 8.010000e+21, -3.18, 3067.0], [(0.01, 'atm'), 1.730000e+23, -3.55, 4050.0], [(1.0, 'atm'), 2.040000e+31, -5.76, 11594.0], [(2.0, 'atm'), 5.990000e+31, -5.87, 12710.0], [(10.0, 'atm'), 9.390000e+30, -5.59, 14517.0], [(20.0, 'atm'), 1.090000e+30, -5.3, 15051.0], [(50.0, 'atm'), 3.580000e+28, -4.88, 15664.0], [(100.0, 'atm'), 2.410000e+27, -4.55, 16107.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 # Reaction 449 pdep_arrhenius('CH3OCH2O2 <=> CH2OCH2O2H', [(0.001, 'atm'), 1.940000e+29, -6.99, 22446.0], [(0.01, 'atm'), 4.070000e+27, -6.16, 21619.0], [(1.0, 'atm'), 2.520000e+25, -4.76, 22691.0], [(2.0, 'atm'), 5.970000e+24, -4.48, 22868.0], [(10.0, 'atm'), 4.440000e+21, -3.38, 22386.0], [(20.0, 'atm'), 4.520000e+19, -2.74, 21803.0], [(50.0, 'atm'), 5.720000e+16, -1.82, 20829.0], [(100.0, 'atm'), 3.700000e+14, -1.13, 20034.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 # Reaction 450 pdep_arrhenius('CH3OCH2O2 => CH2O + CH2O + OH', [(0.001, 'atm'), 2.060000e+36, -8.32, 33415.0], [(0.01, 'atm'), 2.070000e+39, -8.86, 35842.0], [(1.0, 'atm'), 1.120000e+40, -8.42, 39835.0], [(2.0, 'atm'), 9.720000e+38, -8.04, 39923.0], [(10.0, 'atm'), 6.280000e+35, -6.97, 39900.0], [(20.0, 'atm'), 1.600000e+34, -6.46, 39850.0], [(50.0, 'atm'), 8.320000e+31, -5.75, 39719.0], [(100.0, 'atm'), 1.220000e+30, -5.2, 39549.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 # Reaction 451 pdep_arrhenius('CH2OCH2O2H => CH2O + CH2O + OH', [(0.001, 'atm'), 1.660000e+23, -4.53, 22243.0], [(0.01, 'atm'), 5.300000e+25, -4.93, 24158.0], [(1.0, 'atm'), 7.810000e+22, -3.5, 23156.0], [(2.0, 'atm'), 4.980000e+22, -3.35, 23062.0], [(10.0, 'atm'), 8.460000e+22, -3.22, 23559.0], [(20.0, 'atm'), 9.090000e+22, -3.14, 23899.0], [(50.0, 'atm'), 4.590000e+22, -2.94, 24262.0], [(100.0, 'atm'), 1.400000e+22, -2.72, 24407.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \QOOH_O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 452 pdep_arrhenius('CH2OCH2O2H + O2 <=> O2CH2OCH2O2H', [(0.001, 'atm'), 9.420000e+12, -1.68, -4998.0], [(0.01, 'atm'), 8.160000e+16, -2.5, -2753.0], [(1.0, 'atm'), 1.060000e+22, -3.3, 3389.0], [(2.0, 'atm'), 3.480000e+20, -2.79, 3131.0], [(10.0, 'atm'), 2.860000e+16, -1.48, 1873.0], [(20.0, 'atm'), 8.550000e+14, -1.01, 1312.0], [(50.0, 'atm'), 2.680000e+13, -0.54, 727.0], [(100.0, 'atm'), 4.870000e+12, -0.32, 428.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 # Reaction 453 pdep_arrhenius('CH2OCH2O2H + O2 <=> HO2CH2OCHO + OH', [(0.001, 'atm'), 5.900000e+20, -2.88, 3234.0], [(0.01, 'atm'), 2.060000e+23, -3.59, 5116.0], [(1.0, 'atm'), 4.450000e+29, -5.29, 12791.0], [(2.0, 'atm'), 2.440000e+28, -4.92, 12891.0], [(10.0, 'atm'), 9.420000e+23, -3.68, 12049.0], [(20.0, 'atm'), 1.040000e+22, -3.16, 11505.0], [(50.0, 'atm'), 6.950000e+19, -2.6, 10861.0], [(100.0, 'atm'), 3.960000e+18, -2.31, 10500.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 # Reaction 454 pdep_arrhenius('O2CH2OCH2O2H <=> HO2CH2OCHO + OH', [(0.001, 'atm'), 9.050000e+23, -4.88, 18805.0], [(0.01, 'atm'), 6.840000e+26, -5.32, 22533.0], [(1.0, 'atm'), 5.070000e+16, -1.81, 21175.0], [(2.0, 'atm'), 2.660000e+14, -1.11, 20310.0], [(10.0, 'atm'), 1.690000e+10, 0.18, 18604.0], [(20.0, 'atm'), 1.110000e+09, 0.54, 18100.0], [(50.0, 'atm'), 1.070000e+08, 0.84, 17661.0], [(100.0, 'atm'), 3.860000e+07, 0.98, 17467.0]) # \AUTHOR: !\REF:BURKE, CNF 2014 !\COMMENT: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 435-452 # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2_RO2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 455 reaction('CH3OCH2O2 + CH3OCH2O2 => O2 + CH3OCH2O + CH3OCH2O', [1.547000e+23, -4.5, 0.0]) # \AUTHOR: !\REF:NIST FIT !\COMMENT: 3 PARAMETER, A-FACTOR/3 # =========================================================================================================== # \SUBSPECIES: \CH3OCH2O2H # =========================================================================================================== # Reaction 456 reaction('CH3OCH2O2 + CH2O <=> CH3OCH2O2H + HCO', [1.000000e+12, 0.0, 11660.0]) # \AUTHOR: !\REF:!\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: 1/ 2 CH3O2+CH2O<=>CH3O2H+HCO # Reaction 457 reaction('CH3OCH2O2 + CH3CHO <=> CH3OCH2O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: # Reaction 458 reaction('CH3OCH2O + OH <=> CH3OCH2O2H', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \CH3OCH2O2H # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \HO2CH2OCHO # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \KHP_UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 459 reaction('HO2CH2OCHO <=> OCH2OCHO + OH', [5.000000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF:K.A. SAHETCHIAN, ET AL., SYMPOSIUM (INTERNATIONAL) ON COMBUSTION, 24 (1992) 637-643. # =========================================================================================================== # \ENDSUBSPECIES: \HO2CH2OCHO # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \OCH2OCHO # =========================================================================================================== # Reaction 460 reaction('CH2O + OCHO <=> OCH2OCHO', [1.250000e+11, 0.0, 11900.0]) # \AUTHOR: !\REF: ESTIMATE WKM RECOMMENDATION 8/ 9/ 2010 !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? # Reaction 461 reaction('OCH2OCHO <=> HOCH2OCO', [1.000000e+11, 0.0, 14000.0]) # \AUTHOR: !\REF: ESTIMATE WKM RECOMMENDATION 8/ 9/ 2010 !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? # Reaction 462 reaction('HOCH2OCO <=> CH2OH + CO2', [1.117000e+17, -1.526, 20771.9]) # \AUTHOR: !\REF:REVERSE RATE CONSTANT OF S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. # Reaction 463 reaction('HOCH2OCO <=> HOCH2O + CO', [2.920000e+18, -1.965, 19619.0]) # \AUTHOR: !\REF:REVERSE RATE CONSTANT OF S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. # =========================================================================================================== # \ENDSUBSPECIES: \OCH2OCHO # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \CH3OCH2O # =========================================================================================================== # Reaction 464 reaction('CH3O + CH2O <=> CH3OCH2O', [1.000000e+11, 0.0, 7960.0]) # \AUTHOR: !\REF:S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32 (2000) 713-740. !\COMMENT: # Reaction 465 reaction('CH3OCH2O + O2 <=> CH3OCHO + HO2', [4.380000e-19, 9.5, -5501.0]) # \AUTHOR: !\REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) !\COMMENT: ANALOGY TO CH3O+O2<=>CH2O+HO2 # Reaction 466 reaction('CH3OCH2O <=> CH3OCHO + H', [3.300000e+13, 0.004, 26136.3]) # \AUTHOR: !\REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001). !\COMMENT: ANALOGY TO CH3O DECOMPOSITION HPL. DECREASED BY A FACTOR OF 2 # =========================================================================================================== # \ENDSUBSPECIES: \CH3OCH2O # =========================================================================================================== # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \CH3OCH3 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \CH3OCHO # \MECHCOMMENTS: # \MECHWARNINGS: KPS, 30/07/2015, ANALOGIES SEEM DATED. SHOULD BE UPDATED AT SOME STAGE # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 467 reaction('CH3O + HCO <=> CH3OCHO', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\COMMENT: Ultan removed 21/08/15 # Reaction 468 reaction('CH3O + HCO <=> CH3OH + CO', [9.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:Friedrichs, G.; Davidson, D. F.; Hanson, R. K. Int J. Chem. Kinet. 2004, 36, 157. !\COMMENT: Ultan added 21/08/15 # Reaction 469 reaction('CH3 + OCHO <=> CH3OCHO', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: WHAT IS SOURCE OF RATE CONSTANT? # Reaction 470 reaction('CH2OCHO + H <=> CH3OCHO', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\COMMENT: # Reaction 471 reaction('CH3OCO + H <=> CH3OCHO', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 472 reaction('CH3OCHO + O2 <=> CH3OCO + HO2', [1.000000e+13, 0.0, 49700.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: HOW WERE THESE ESTIMATED? # Reaction 473 reaction('CH3OCHO + O2 <=> CH2OCHO + HO2', [2.050000e+13, 0.0, 52000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: HOW WERE THESE ESTIMATED? # Reaction 474 reaction('CH3OCHO + OH <=> CH3OCO + H2O', [1.580000e+07, 1.8, 934.0]) # \AUTHOR: !\REF:ANOLOGY TO PROPANE !\COMMENT: WARNING: POOR ANALOGY? # Reaction 475 reaction('CH3OCHO + OH <=> CH2OCHO + H2O', [5.270000e+09, 0.97, 1586.0]) # \AUTHOR: !\REF:ANOLOGY TO PROPANE !\COMMENT: WARNING: POOR ANALOGY? # Reaction 476 reaction('CH3OCHO + HO2 <=> CH3OCO + H2O2', [4.820000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE TSANG '88 PRIMARY H !\COMMENT: WARNING: POOR ANALOGY? # Reaction 477 reaction('CH3OCHO + HO2 <=> CH2OCHO + H2O2', [2.380000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE TSANG '88 PRIMARY H !\COMMENT: WARNING: POOR ANALOGY? # Reaction 478 reaction('CH3OCHO + O <=> CH3OCO + OH', [2.755000e+05, 2.45, 2830.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: # Reaction 479 reaction('CH3OCHO + O <=> CH2OCHO + OH', [9.800000e+05, 2.43, 4750.0]) # \AUTHOR: !\REF: FIT TO COHEN/ WESTBERG '86 !\COMMENT: WARNING: IS THIS A DIRECT EXPERIMENT OR ANALOGY? # Reaction 480 reaction('CH3OCHO + H <=> CH3OCO + H2', [6.500000e+05, 2.4, 4471.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: # Reaction 481 reaction('CH3OCHO + H <=> CH2OCHO + H2', [6.650000e+05, 2.54, 6756.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: # Reaction 482 reaction('CH3OCHO + CH3 <=> CH3OCO + CH4', [7.550000e-01, 3.46, 5481.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: # Reaction 483 reaction('CH3OCHO + CH3 <=> CH2OCHO + CH4', [4.520000e-01, 3.65, 7154.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: # Reaction 484 reaction('CH3OCHO + CH3O <=> CH3OCO + CH3OH', [5.480000e+11, 0.0, 5000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: HOW WERE THESE ESTIMATED # Reaction 485 reaction('CH3OCHO + CH3O <=> CH2OCHO + CH3OH', [2.170000e+11, 0.0, 6458.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: HOW WERE THESE ESTIMATED # Reaction 486 reaction('CH3OCHO + CH3O2 <=> CH3OCO + CH3O2H', [4.820000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF:ANOLOGY WITH HO2 !\COMMENT: WARNING: IS ANALOGY DATED? # Reaction 487 reaction('CH3OCHO + CH3O2 <=> CH2OCHO + CH3O2H', [2.380000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF:ANOLOGY WITH HO2 !\COMMENT: WARNING: IS ANALOGY DATED? # Reaction 488 reaction('CH3OCHO + HCO <=> CH3OCO + CH2O', [5.400000e+06, 1.9, 17010.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: # Reaction 489 reaction('CH3OCHO + HCO <=> CH2OCHO + CH2O', [1.025000e+05, 2.5, 18430.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: WARNING: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 490 reaction('CH3OCO <=> CH2OCHO', [1.629000e+12, -0.18, 40670.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 491 pdep_arrhenius('CH3OCO <=> CH3 + CO2', [(0.05, 'atm'), 9.720000e+12, -1.31, 9416.7], [(1.0, 'atm'), 1.250000e+16, -1.83, 11340.8], [(10.0, 'atm'), 1.040000e+18, -2.1, 12826.9], [(100.0, 'atm'), 8.690000e+17, -1.81, 13656.7]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 492 pdep_arrhenius('CH3OCO <=> CH3O + CO', [(0.05, 'atm'), 1.030000e+03, 1.29, 25401.0], [(1.0, 'atm'), 4.090000e+05, 0.81, 21969.1], [(10.0, 'atm'), 9.020000e+14, -1.72, 21767.5], [(100.0, 'atm'), 2.825000e+22, -3.44, 23592.4]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 493 reaction('CH2O + HCO <=> CH2OCHO', [1.500000e+11, 0.0, 11900.0]) # \AUTHOR: !\REF: !\COMMENT: # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \CH3OCHO # ---------------------------------------------------------------------------------------------------------------------------------- # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \END_KINETICS_MODULE: \C2 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \KINETICS_MODULE: \C3 # \MODCOMMENTS: # \MODWARNINGS: # \MODSUBMECHS: # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C3H8 # \MECHCOMMENTS: THE REACTION NC3H7O2+H2<=>NC3H7O2H+H AND RELATED ABSTRACTIONS ARE ILL-DEFINED IN THE REVERSE DIRECTION. WE SHOULD HAVE A RATE RULE FOR ABSTRACTION FROM KHPS DEFINED IN THE OPPOSITE DIRECTION. # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 494 falloff_reaction('C3H8 (+ M) <=> CH3 + C2H5 (+ M)', kf=[1.290000e+37, -5.84, 97380.0], kf0=[5.640000e+74, -15.74, 98714.0], efficiencies='H2O:6.0 HE:0.7 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.31, T3=50.0, T1=3000.0, T2=9000.0)) # \AUTHOR: !\REF:OEHSCHLAEGER ET AL., PROC COMB INST 30 (2005) 1119-1127 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # Reaction 495 reaction('NC3H7 + H <=> C3H8', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING # Reaction 496 reaction('IC3H7 + H <=> C3H8', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 497 reaction('C3H8 + IC3H7 <=> NC3H7 + C3H8', [3.000000e+10, 0.0, 12900.0]) # \AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING # Reaction 498 reaction('C3H8 + O2 <=> IC3H7 + HO2', [2.000000e+13, 0.0, 49640.0]) # \AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) !\COMMENT: # Reaction 499 reaction('C3H8 + H <=> IC3H7 + H2', [1.300000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) !\COMMENT: # Reaction 500 reaction('C3H8 + O <=> IC3H7 + OH', [5.490000e+05, 2.5, 3140.0]) # \AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) !\COMMENT: # Reaction 501 reaction('C3H8 + OH <=> IC3H7 + H2O', [4.670000e+07, 1.61, -35.0]) # \AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 19491954 !\COMMENT: # Reaction 502 reaction('C3H8 + HO2 <=> IC3H7 + H2O2', [6.320000e+01, 3.37, 13720.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: # Reaction 503 reaction('C3H8 + CH3 <=> IC3H7 + CH4', [6.400000e+04, 2.17, 7520.0]) # \AUTHOR: !\REF:FIT TO NIST DATABASE !\COMMENT: # Reaction 504 reaction('C3H8 + C2H3 <=> IC3H7 + C2H4', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING # Reaction 505 reaction('C3H8 + C2H5 <=> IC3H7 + C2H6', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING # Reaction 506 reaction('C3H8 + C3H5-A <=> IC3H7 + C3H6', [7.940000e+11, 0.0, 16200.0]) # \AUTHOR: !\REF:DAGAUT ET AL., CST 71, 111(1990) !\COMMENT: # Reaction 507 reaction('C3H8 + CH3O <=> IC3H7 + CH3OH', [3.000000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF:DRYER ESTIMATE !\COMMENT: # Reaction 508 reaction('C3H8 + CH3O2 <=> IC3H7 + CH3O2H', [1.019000e+01, 3.58, 14810.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: SCALED AS PER CARSTENSEN ET AL # Reaction 509 reaction('C3H8 + C2H5O2 <=> IC3H7 + C2H5O2H', [1.019000e+01, 3.58, 14810.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: SCALED AS PER CARSTENSEN ET AL # Reaction 510 reaction('C3H8 + NC3H7O2 <=> IC3H7 + NC3H7O2H', [2.000000e+12, 0.0, 17000.0]) # \AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: # Reaction 511 reaction('C3H8 + CH3CO3 <=> IC3H7 + CH3CO3H', [2.000000e+12, 0.0, 17000.0]) # \AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: # Reaction 512 reaction('C3H8 + O2CHO <=> IC3H7 + HO2CHO', [1.475000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 513 reaction('C3H8 + IC3H7O2 <=> IC3H7 + IC3H7O2H', [2.000000e+12, 0.0, 17000.0]) # \AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: # Reaction 514 reaction('C3H8 + O2 <=> NC3H7 + HO2', [6.000000e+13, 0.0, 52290.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\COMMENT: # Reaction 515 reaction('C3H8 + H <=> NC3H7 + H2', [3.490000e+05, 2.69, 6450.0]) # \AUTHOR: !\REF:Curran estimate, 15% lower than Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. # Reaction 516 reaction('C3H8 + O <=> NC3H7 + OH', [3.710000e+06, 2.4, 5505.0]) # \AUTHOR: !\REF:Tsang, W. Chemical kinetic data base for combustion chemistry. Part 3. Propane J. Phys. Chem. Ref. Data 17, 887 (1988) !\COMMENT: # Reaction 517 reaction('C3H8 + OH <=> NC3H7 + H2O', [1.054000e+10, 0.97, 1586.0]) # \AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 19491954 !\COMMENT: # Reaction 518 reaction('C3H8 + HO2 <=> NC3H7 + H2O2', [4.080000e+01, 3.59, 17160.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: # Reaction 519 reaction('C3H8 + CH3 <=> NC3H7 + CH4', [9.040000e-01, 3.65, 7154.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: # Reaction 520 reaction('C3H8 + C2H3 <=> NC3H7 + C2H4', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING # Reaction 521 reaction('C3H8 + C2H5 <=> NC3H7 + C2H6', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF:FROM HAUTMAN, D. J., SANTORO, R. J., DRYER, F. L., AND GLASSMAN, I., TO BE PUBLISHED. !\COMMENT: WARNING # Reaction 522 reaction('C3H8 + C3H5-A <=> NC3H7 + C3H6', [7.940000e+11, 0.0, 20500.0]) # \AUTHOR: !\REF:DAGAUT ET AL., CST 71, 111(1990) !\COMMENT: # Reaction 523 reaction('C3H8 + CH3O <=> NC3H7 + CH3OH', [3.000000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF:DRYER ESTIMATE !\COMMENT: # Reaction 524 reaction('C3H8 + CH3O2 <=> NC3H7 + CH3O2H', [1.386000e+00, 3.97, 18280.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: SCALED AS PER CARSTENSEN ET AL # Reaction 525 reaction('C3H8 + C2H5O2 <=> NC3H7 + C2H5O2H', [1.386000e+00, 3.97, 18280.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: SCALED AS PER CARSTENSEN ET AL # Reaction 526 reaction('C3H8 + NC3H7O2 <=> NC3H7 + NC3H7O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 527 reaction('C3H8 + IC3H7O2 <=> NC3H7 + IC3H7O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 528 reaction('C3H8 + CH3CO3 <=> NC3H7 + CH3CO3H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 529 reaction('C3H8 + O2CHO <=> NC3H7 + HO2CHO', [5.520000e+04, 2.55, 16480.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_RECOMBIN \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 530 reaction('IC3H7 + H <=> C2H5 + CH3', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST !\COMMENT: # Reaction 531 reaction('IC3H7 + OH <=> C3H6 + H2O', [2.410000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: # Reaction 532 reaction('IC3H7 + O <=> CH3COCH3 + H', [4.818000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: # Reaction 533 reaction('IC3H7 + O <=> CH3CHO + CH3', [4.818000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+RO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 534 reaction('NC3H7 + HO2 <=> NC3H7O + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE # Reaction 535 reaction('NC3H7 + CH3O2 <=> NC3H7O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE # Reaction 536 reaction('IC3H7 + HO2 <=> IC3H7O + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE # Reaction 537 reaction('IC3H7 + CH3O2 <=> IC3H7O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE # =========================================================================================================== # \SUBSPECIES: \NC3H7O # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 538 reaction('C2H5 + CH2O <=> NC3H7O', [1.000000e+11, 0.0, 3496.0]) # \AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250275. !\COMMENT: # Reaction 539 reaction('C2H5CHO + H <=> NC3H7O', [4.000000e+12, 0.0, 6260.0]) # \AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250275. !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \NC3H7O # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \IC3H7O # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 540 reaction('CH3 + CH3CHO <=> IC3H7O', [1.000000e+11, 0.0, 9256.0]) # \AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250275. !\COMMENT: # Reaction 541 reaction('CH3COCH3 + H <=> IC3H7O', [2.000000e+12, 0.0, 7270.0]) # \AUTHOR: !\REF: H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250275. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 542 reaction('IC3H7O + O2 <=> CH3COCH3 + HO2', [9.090000e+09, 0.0, 390.0]) # \AUTHOR: !\REF:BALLA ET AL., CHEM. PHYSICS, 99, 323 (1985) !\COMMENT: WARNING: INCREDIBLY OLD RATE CONSTANT. # =========================================================================================================== # \ENDSUBSPECIES: \IC3H7O # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 543 reaction('NC3H7 + O2 <=> C3H6 + HO2', [3.000000e-19, 0.0, 3000.0]) # \AUTHOR: !\REF:REF:CURRAN INC. INT J CHEM KINET 38: 250275, 2006 !\COMMENT: # Reaction 544 pdep_arrhenius('NC3H7 + O2 <=> NC3H7O2', [(0.01, 'atm'), 9.200000e+08, 0.405, -4398.65], [(0.1, 'atm'), 1.450000e+14, -0.984, -1710.8], [(1.0, 'atm'), 2.090000e+13, -0.499, -938.423], [(10.0, 'atm'), 1.150000e+20, -2.42, 2451.26], [(100.0, 'atm'), 2.070000e+16, -1.3, 803.419]) # \AUTHOR: !\COMMENT: !0512 ADD KWZ # Reaction 545 pdep_arrhenius('IC3H7 + O2 <=> IC3H7O2', [(0.01, 'atm'), 7.330000e+05, 1.33, -6345.64], [(0.1, 'atm'), 2.240000e+11, -0.105, -3697.87], [(1.0, 'atm'), 1.540000e+18, -2.02, -498.567], [(10.0, 'atm'), 6.740000e+27, -4.85, 3779.82], [(100.0, 'atm'), 1.670000e+29, -5.15, 5036.45]) # \AUTHOR: !\COMMENT: !0512 ADD KWZ # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 546 reaction('IC3H7O2 <=> C3H6 + HO2', [1.224000e+09, 1.28, 30000.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING: CANNOT TELL WHAT REFERENCE IS # Reaction 547 reaction('NC3H7O2 <=> C3H6 + HO2', [6.240000e+08, 1.25, 29600.0]) # \AUTHOR: !\REF: \VLN 2011 !\COMMENT: WARNING: CANNOT TELL WHAT REFERENCE IS # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2_QOOH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 548 reaction('NC3H7O2 <=> C3H6OOH1-2', [4.090000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF:Sharma !\COMMENT: WARNING: KPS-NO CLUE AS TO SOURCE # Reaction 549 reaction('NC3H7O2 <=> C3H6OOH1-3', [3.566000e+06, 1.6, 21000.0]) # \AUTHOR: !\REF !\COMMENT: WARNING: KPS-NO CLUE AS TO SOURCE # Reaction 550 reaction('IC3H7O2 <=> C3H6OOH2-1', [2.917000e+09, 1.1, 33500.0]) # \AUTHOR: !\REF !\COMMENT: WARNING: KPS-NO CLUE AS TO SOURCE # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \QOOH_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 551 reaction('C3H6OOH1-2 <=> C3H6O1-2 + OH', [1.210000e+09, 1.05, 11300.0]) # \AUTHOR: !\REF:HIGH PRESSURE RATE RULES FOR ALKYL+O2 REACTIONS 2 VLN2012 !\COMMENT: # Reaction 552 reaction('C3H6OOH1-3 <=> C3H6O1-3 + OH', [2.640000e+09, 0.71, 18500.0]) # \AUTHOR: !\REF:HIGH PRESSURE RATE RULES FOR ALKYL+O2 REACTIONS 2 VLN2012 !\COMMENT: # Reaction 553 reaction('C3H6OOH1-2 <=> C3H6 + HO2', [2.340000e+10, 0.77, 15300.0]) # \AUTHOR: !\REF:Villano !\COMMENT: # Reaction 554 reaction('C3H6OOH1-3 => OH + CH2O + C2H4', [2.890000e+09, 1.3, 26700.0]) # \AUTHOR: !\REF:Villano !\COMMENT: # Reaction 555 reaction('C3H6OOH2-1 <=> C2H3OOH + CH3', [8.560000e+10, 0.85, 30700.0]) # \AUTHOR: !\REF:Villano !\COMMENT: # Reaction 556 reaction('C3H6OOH1-2 => C2H4 + CH2O + OH', [1.310000e+33, -7.01, 48120.0]) # \AUTHOR: !\REF:Villano !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \QOOH_O2_O2QOOH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 557 reaction('C3H6OOH1-2 + O2 <=> C3H6OOH1-2O2', [1.744000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:Miyoshi A/2 !\ 080415A !\COMMENT: # Reaction 558 reaction('C3H6OOH1-3 + O2 <=> C3H6OOH1-3O2', [3.433000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:Miyoshi A/2 !\ 080415A !\COMMENT: # Reaction 559 reaction('C3H6OOH2-1 + O2 <=> C3H6OOH2-1O2', [3.433000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:Miyoshi A/2 !\ 080415A !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \O2QOOH_ISOMERISATION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 560 reaction('C3H6OOH1-2O2 <=> C3H51-2,3OOH', [2.917000e+09, 1.1, 33500.0]) # \AUTHOR: !\REF: !\Analogy to 1st isomerisations !\COMMENT: # Reaction 561 reaction('C3H6OOH1-3O2 <=> C3H52-1,3OOH', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF: !\Analogy to 1st isomerisations !\COMMENT: # Reaction 562 reaction('C3H6OOH2-1O2 <=> C3H51-2,3OOH', [3.566000e+06, 1.6, 21000.0]) # \AUTHOR: !\REF: !\Analogy to 1st isomerisations !\COMMENT: # Reaction 563 reaction('C3H51-2,3OOH <=> AC3H5OOH + HO2', [2.560000e+13, -0.49, 17770.0]) # \AUTHOR: !\REF: BOZZELLI AND PITZ, 1993. SINEAD, MOD 0509 KWZ !\COMMENT: # Reaction 564 reaction('C3H52-1,3OOH <=> AC3H5OOH + HO2', [1.150000e+14, -0.63, 17250.0]) # \AUTHOR: !\REF: BOZZELLI AND PITZ, 1993. SINEAD, MOD 0509 KWZ !\COMMENT: # Reaction 565 reaction('C3H51-2,3OOH <=> C3H5O1-2OOH-3 + OH', [4.450000e+09, 0.86, 10800.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 566 reaction('C3H51-2,3OOH <=> C3H5O1-3OOH-2 + OH', [2.640000e+09, 0.71, 18500.0]) # \AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation !\COMMENT: WARNING: KPS-CANNOT TELL WHAT IS HAPPENING. # Reaction 567 reaction('C3H52-1,3OOH <=> C3H5O1-2OOH-3 + OH', [1.210000e+09, 1.05, 11300.0]) # \AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation !\COMMENT: WARNING: KPS-CANNOT TELL WHAT IS HAPPENING. # Reaction 568 reaction('C3H5O1-2OOH-3 => CH2CHO + CH2O + OH', [1.000000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation !\COMMENT: WARNING: KPS-CANNOT TELL WHAT IS HAPPENING. # Reaction 569 reaction('C3H5O1-3OOH-2 => CH2CHO + CH2O + OH', [1.000000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF:!\Hydroperoxy cyclic ether formation !\COMMENT: WARNING: KPS-CANNOT TELL WHAT IS HAPPENING. # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \O2QOOH_KHP \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 570 reaction('C3H6OOH1-2O2 <=> C3KET12 + OH', [6.000000e+11, 0.0, 26400.0]) # \AUTHOR: !\REF:Sharma 080415A !\COMMENT: # Reaction 571 reaction('C3H6OOH1-3O2 <=> C3KET13 + OH', [7.500000e+10, 0.0, 21400.0]) # \AUTHOR: !\REF:Sharma 080415A !\COMMENT: # Reaction 572 reaction('C3H6OOH2-1O2 <=> C3KET21 + OH', [3.000000e+11, 0.0, 23850.0]) # \AUTHOR: !\REF:Sharma 080415A !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \KHP_DECOMP \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 573 reaction('C3KET12 => CH3CHO + HCO + OH', [9.500000e+15, 0.0, 42540.0]) # \AUTHOR: !\ C ZHOU !REF: ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # Reaction 574 reaction('C3KET13 => CH2O + CH2CHO + OH', [1.000000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: WARNING !\COMMENT: # Reaction 575 reaction('C3KET21 => CH2O + CH3CO + OH', [1.000000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: WARNING !\COMMENT: # Reaction 576 reaction('C3KET21 => OH + CH2O + CO + CH3', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !\REF: WARNING !\COMMENT: # Reaction 577 reaction('C2H3OOH <=> CH2CHO + OH', [8.400000e+14, 0.0, 43000.0]) # \AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING # Reaction 578 reaction('C2H3OOH => CH2CO + H + OH', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !\ C ZHOU !REF: ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # ANALOGY TO IC4H7OOH DECOMPOSITION # Reaction 579 pdep_arrhenius('C3KET21 <=> CH3COCH2O + OH', [(0.01, 'atm'), 1.490000e+58, -13.9, 54266.9], [(0.1, 'atm'), 1.800000e+54, -12.4, 54193.8], [(1.0, 'atm'), 3.360000e+46, -9.81, 52468.5], [(10.0, 'atm'), 2.390000e+36, -6.54, 49429.0], [(100.0, 'atm'), 1.280000e+27, -3.61, 46333.1]) # \AUTHOR: !\REF: !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \NC3H7O2H # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 580 reaction('NC3H7O2H <=> NC3H7O + OH', [1.500000e+16, 0.0, 42500.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 581 reaction('NC3H7O2 + H2 <=> NC3H7O2H + H', [3.010000e+13, 0.0, 26030.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 582 reaction('NC3H7O2 + HO2 <=> NC3H7O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: # Reaction 583 reaction('NC3H7O2 + CH2O <=> NC3H7O2H + HCO', [5.600000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT: # Reaction 584 reaction('NC3H7O2 + CH4 <=> NC3H7O2H + CH3', [1.120000e+13, 0.0, 24640.0]) # \AUTHOR: !\REF:ANALOGY TO CH4+HO2 !\COMMENT: # Reaction 585 reaction('NC3H7O2 + CH3OH <=> NC3H7O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) # \AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 !\COMMENT: # Reaction 586 reaction('NC3H7O2 + CH3CHO <=> NC3H7O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: # Reaction 587 reaction('NC3H7O2 + C2H4 <=> NC3H7O2H + C2H3', [1.130000e+13, 0.0, 30430.0]) # \AUTHOR: !\REF:ANALOGY TO C2H4+HO2 !\COMMENT: # Reaction 588 reaction('NC3H7O2 + C2H6 <=> NC3H7O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 589 reaction('NC3H7O2 + C2H3CHO <=> NC3H7O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: # Reaction 590 reaction('NC3H7O2 + C2H5CHO <=> NC3H7O2H + C2H5CO', [2.000000e+11, 0.0, 9500.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \NC3H7O2H # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 591 reaction('NC3H7O2 + NC3H7O2 => NC3H7O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 592 reaction('NC3H7O2 + CH3CO3 => NC3H7O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 593 reaction('NC3H7O2 + C2H5O2 => NC3H7O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 594 reaction('NC3H7O2 + CH3 <=> NC3H7O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 595 reaction('NC3H7O2 + C2H5 <=> NC3H7O + C2H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 596 reaction('NC3H7O2 + IC3H7 <=> NC3H7O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 597 reaction('NC3H7O2 + NC3H7 <=> NC3H7O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 598 reaction('NC3H7O2 + C3H5-A <=> NC3H7O + C3H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 599 reaction('NC3H7O2 + CH3O2 => NC3H7O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \IC3H7O2H # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 600 reaction('IC3H7O + OH <=> IC3H7O2H', [1.000000e+15, -0.8, 0.0]) # \AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING: HOW DOES REVERSE DECOMPOSITION RATE CONSTANT COMPARE WITH CH3O+OH? ARE THERMODYNAMICS SENSIBLE? # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 601 reaction('IC3H7O2 + H2 <=> IC3H7O2H + H', [3.010000e+13, 0.0, 26030.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: # Reaction 602 reaction('IC3H7O2 + HO2 <=> IC3H7O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: # Reaction 603 reaction('IC3H7O2 + CH2O <=> IC3H7O2H + HCO', [5.600000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT: # Reaction 604 reaction('IC3H7O2 + CH4 <=> IC3H7O2H + CH3', [1.120000e+13, 0.0, 24640.0]) # \AUTHOR: !\REF:ANALOGY TO CH4+HO2 !\COMMENT: # Reaction 605 reaction('IC3H7O2 + CH3CHO <=> IC3H7O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: # Reaction 606 reaction('IC3H7O2 + C2H4 <=> IC3H7O2H + C2H3', [1.130000e+13, 0.0, 30430.0]) # \AUTHOR: !\REF:ANALOGY TO C2H4+HO2 !\COMMENT: # Reaction 607 reaction('IC3H7O2 + CH3OH <=> IC3H7O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) # \AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 !\COMMENT: # Reaction 608 reaction('IC3H7O2 + C2H6 <=> IC3H7O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 609 reaction('IC3H7O2 + C2H3CHO <=> IC3H7O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: # Reaction 610 reaction('IC3H7O2 + C2H5CHO <=> IC3H7O2H + C2H5CO', [2.000000e+11, 0.0, 9500.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 611 reaction('IC3H7O2 + CH3O2 => IC3H7O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 612 reaction('IC3H7O2 + CH3CO3 => IC3H7O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 613 reaction('IC3H7O2 + C2H5O2 => IC3H7O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 614 reaction('IC3H7O2 + IC3H7O2 => O2 + IC3H7O + IC3H7O', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 615 reaction('IC3H7O2 + NC3H7O2 => IC3H7O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 616 reaction('IC3H7O2 + CH3 <=> IC3H7O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 617 reaction('IC3H7O2 + C2H5 <=> IC3H7O + C2H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 618 reaction('IC3H7O2 + IC3H7 <=> IC3H7O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 619 reaction('IC3H7O2 + NC3H7 <=> IC3H7O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 620 reaction('IC3H7O2 + C3H5-A <=> IC3H7O + C3H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \IC3H7O2H # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: C3H6O1-2/C3H6O1-3 # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 621 reaction('C3H6O1-2 <=> C2H4 + CH2O', [6.000000e+14, 0.0, 60000.0]) # \AUTHOR: !\REF:!\FLOWERS, M. C., J. CHEM. SOC. FAR. TRANS. I 73, 1927 (1977) !\COMMENT: WARNING: REACTION IN WRONG CLASS # Reaction 622 reaction('C3H6O1-2 + OH => CH2O + C2H3 + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: WARNING: WHAT ARE SOURCES OF RATE CONSTANTS? # Reaction 623 reaction('C3H6O1-2 + H => CH2O + C2H3 + H2', [2.630000e+07, 2.0, 5000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 624 reaction('C3H6O1-2 + O => CH2O + C2H3 + OH', [8.430000e+13, 0.0, 5200.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 625 reaction('C3H6O1-2 + HO2 => CH2O + C2H3 + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 626 reaction('C3H6O1-2 + CH3O2 => CH2O + C2H3 + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 627 reaction('C3H6O1-2 + CH3 => CH2O + C2H3 + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 628 reaction('C3H6O1-3 <=> C2H4 + CH2O', [6.000000e+14, 0.0, 60000.0]) # \AUTHOR: !\REF:WESTBROOK AND PITZ ESTIMATE (1983) !\COMMENT: WARNING: REACTION IN WRONG CLASS # Reaction 629 reaction('C3H6O1-3 + OH => CH2O + C2H3 + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: WARNING: WHAT ARE SOURCES OF RATE CONSTANTS? # Reaction 630 reaction('C3H6O1-3 + O => CH2O + C2H3 + OH', [8.430000e+13, 0.0, 5200.0]) # \AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: # Reaction 631 reaction('C3H6O1-3 + H => CH2O + C2H3 + H2', [2.630000e+07, 2.0, 5000.0]) # \AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: # Reaction 632 reaction('C3H6O1-3 + CH3O2 => CH2O + C2H3 + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: # Reaction 633 reaction('C3H6O1-3 + HO2 => CH2O + C2H3 + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: # Reaction 634 reaction('C3H6O1-3 + CH3 => CH2O + C2H3 + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: C3H6O1-2/C3H6O1-3 # =========================================================================================================== # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: C3H8 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C3H6 # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 635 falloff_reaction('C2H3 + CH3 (+ M) <=> C3H6 (+ M)', kf=[2.500000e+13, 0.0, 0.0], kf0=[4.270000e+58, -11.94, 9769.8], falloff=Troe(A=0.175, T3=1341.0, T1=60000.0, T2=10140.0)) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: WARNING # LOW-PRESSURE-LIMIT # TROE PARAMETERS # Reaction 636 pdep_arrhenius('CH2(S) + C2H4 <=> CC3H6', [(0.01, 'atm'), 1.440000e+51, -13.1, 14200.0], [(0.1, 'atm'), 3.380000e+54, -13.6, 16500.0], [(1.0, 'atm'), 1.350000e+54, -13.0, 18900.0], [(10.0, 'atm'), 2.730000e+47, -10.8, 14200.0], [(100.0, 'atm'), 2.710000e+50, -11.2, 16700.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 637 pdep_arrhenius('CH2(S) + C2H4 <=> CC3H6', [(0.01, 'atm'), 6.160000e+40, -10.5, 5428.1], [(0.1, 'atm'), 6.930000e+41, -10.3, 6188.9], [(1.0, 'atm'), 1.810000e+37, -8.55, 5521.0], [(10.0, 'atm'), 4.260000e+37, -8.32, 4770.2], [(100.0, 'atm'), 4.680000e+35, -7.37, 4689.1], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 638 pdep_arrhenius('CH2(S) + C2H4 <=> C3H6', [(0.01, 'atm'), 4.820000e+57, -14.3, 17100.0], [(0.1, 'atm'), 3.840000e+59, -14.4, 18400.0], [(1.0, 'atm'), 2.130000e+58, -13.5, 20400.0], [(10.0, 'atm'), 8.480000e+52, -11.6, 20700.0], [(100.0, 'atm'), 6.070000e+47, -9.85, 22100.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 639 pdep_arrhenius('CH2(S) + C2H4 <=> C3H6', [(0.01, 'atm'), 1.150000e+45, -11.1, 6145.2], [(0.1, 'atm'), 1.830000e+45, -10.7, 6638.5], [(1.0, 'atm'), 1.300000e+40, -8.77, 5863.8], [(10.0, 'atm'), 2.270000e+32, -6.14, 4317.9], [(100.0, 'atm'), 1.280000e+24, -3.49, 2529.9], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 640 pdep_arrhenius('CH2(S) + C2H4 <=> C3H5-A + H', [(0.01, 'atm'), 8.200000e+19, -2.06, 1150.0], [(0.1, 'atm'), 2.270000e+21, -2.44, 2650.0], [(1.0, 'atm'), 4.440000e+35, -6.55, 13900.0], [(10.0, 'atm'), 1.180000e+28, -4.09, 14000.0], [(100.0, 'atm'), 6.510000e+26, -3.58, 18900.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 641 pdep_arrhenius('CH2(S) + C2H4 <=> C3H5-A + H', [(0.01, 'atm'), 1.080000e+07, 1.62, -3174.6], [(0.1, 'atm'), 1.370000e+05, 2.15, -3799.2], [(1.0, 'atm'), 3.890000e+14, -0.42, 1237.6], [(10.0, 'atm'), 2.450000e+10, 0.67, 750.93], [(100.0, 'atm'), 1.810000e+02, 2.97, -746.03], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 642 pdep_arrhenius('CH2(S) + C2H4 <=> C2H3 + CH3', [(0.01, 'atm'), 1.770000e+19, -1.94, 6790.0], [(0.1, 'atm'), 1.680000e+19, -1.8, 4310.0], [(1.0, 'atm'), 4.160000e+24, -3.19, 9760.0], [(10.0, 'atm'), 7.890000e+24, -3.07, 13900.0], [(100.0, 'atm'), 7.360000e+29, -4.28, 23800.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 643 pdep_arrhenius('CH2(S) + C2H4 <=> C2H3 + CH3', [(0.01, 'atm'), 4.300000e+12, 0.19, -110.41], [(0.1, 'atm'), 2.260000e+11, 0.54, 47.81], [(1.0, 'atm'), 4.920000e+09, 1.02, 599.77], [(10.0, 'atm'), 1.470000e+08, 1.33, 1228.4], [(100.0, 'atm'), 8.110000e+10, 0.55, 5506.5], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 644 pdep_arrhenius('C2H3 + CH3 <=> C3H5-A + H', [(0.01, 'atm'), 4.120000e+29, -4.95, 8000.0], [(0.1, 'atm'), 4.860000e+30, -5.03, 11300.0], [(1.0, 'atm'), 5.300000e+29, -4.57, 14400.0], [(10.0, 'atm'), 1.320000e+30, -4.54, 19300.0], [(100.0, 'atm'), 5.160000e+28, -4.03, 23800.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 645 pdep_arrhenius('C2H3 + CH3 <=> C3H5-A + H', [(0.01, 'atm'), 5.730000e+15, -0.77, 1195.9], [(0.1, 'atm'), 2.060000e+13, -0.074, 1428.7], [(1.0, 'atm'), 4.480000e+10, 0.6, 1421.6], [(10.0, 'atm'), 4.100000e+06, 1.71, 1056.9], [(100.0, 'atm'), 1.370000e-01, 3.91, -353.55], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 646 pdep_arrhenius('C3H6 <=> C2H3 + CH3', [(0.01, 'atm'), 1.880000e+78, -18.7, 130000.0], [(0.1, 'atm'), 8.730000e+76, -17.9, 132000.0], [(1.0, 'atm'), 5.800000e+75, -17.2, 134000.0], [(10.0, 'atm'), 8.120000e+71, -15.8, 136000.0], [(100.0, 'atm'), 2.150000e+64, -13.4, 135000.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 647 pdep_arrhenius('C3H6 <=> C2H3 + CH3', [(0.01, 'atm'), 1.690000e+59, -13.6, 113290.0], [(0.1, 'atm'), 2.000000e+60, -13.7, 114890.0], [(1.0, 'atm'), 6.700000e+54, -11.8, 113840.0], [(10.0, 'atm'), 1.060000e+47, -9.27, 111510.0], [(100.0, 'atm'), 7.290000e+38, -6.7, 108740.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 648 pdep_arrhenius('C3H6 <=> C3H5-A + H', [(0.01, 'atm'), 9.160000e+74, -17.6, 120000.0], [(0.1, 'atm'), 1.730000e+70, -16.0, 120000.0], [(1.0, 'atm'), 1.080000e+71, -15.9, 124860.0], [(10.0, 'atm'), 6.400000e+65, -14.2, 125000.0], [(100.0, 'atm'), 8.050000e+56, -11.5, 122000.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 649 pdep_arrhenius('C3H6 <=> C3H5-A + H', [(0.01, 'atm'), 2.980000e+54, -12.3, 101200.0], [(0.1, 'atm'), 1.370000e+43, -8.87, 96365.0], [(1.0, 'atm'), 6.280000e+42, -8.51, 98004.0], [(10.0, 'atm'), 4.730000e+35, -6.26, 95644.0], [(100.0, 'atm'), 4.340000e+28, -4.06, 93114.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 650 pdep_arrhenius('C3H6 <=> CC3H6', [(0.01, 'atm'), 1.260000e+64, -15.6, 95000.0], [(0.1, 'atm'), 3.940000e+67, -16.2, 101000.0], [(1.0, 'atm'), 6.140000e+68, -16.2, 106000.0], [(10.0, 'atm'), 9.700000e+66, -15.3, 109000.0], [(100.0, 'atm'), 1.450000e+62, -13.6, 110000.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 651 pdep_arrhenius('C3H6 <=> CC3H6', [(0.01, 'atm'), 4.840000e+41, -9.62, 79528.0], [(0.1, 'atm'), 8.070000e+44, -10.2, 82671.0], [(1.0, 'atm'), 1.150000e+47, -10.6, 85502.0], [(10.0, 'atm'), 1.330000e+39, -7.98, 83303.0], [(100.0, 'atm'), 4.970000e+31, -5.6, 80987.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 652 pdep_arrhenius('CC3H6 <=> C3H5-A + H', [(0.01, 'atm'), 2.330000e+63, -14.6, 103000.0], [(0.1, 'atm'), 7.030000e+63, -14.4, 107000.0], [(1.0, 'atm'), 5.070000e+64, -14.3, 112000.0], [(10.0, 'atm'), 4.920000e+61, -13.2, 115000.0], [(100.0, 'atm'), 4.820000e+57, -11.7, 118000.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 653 pdep_arrhenius('CC3H6 <=> C3H5-A + H', [(0.01, 'atm'), 1.120000e+40, -8.37, 85836.0], [(0.1, 'atm'), 1.060000e+41, -8.33, 88499.0], [(1.0, 'atm'), 8.230000e+43, -8.88, 92907.0], [(10.0, 'atm'), 1.270000e+39, -7.33, 93401.0], [(100.0, 'atm'), 1.450000e+28, -4.02, 90995.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 654 pdep_arrhenius('CC3H6 <=> C2H3 + CH3', [(0.01, 'atm'), 8.310000e+64, -15.1, 111000.0], [(0.1, 'atm'), 8.290000e+64, -14.7, 114000.0], [(1.0, 'atm'), 1.000000e+70, -15.7, 122000.0], [(10.0, 'atm'), 1.660000e+67, -14.6, 124000.0], [(100.0, 'atm'), 7.870000e+62, -13.1, 127000.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 655 pdep_arrhenius('CC3H6 <=> C2H3 + CH3', [(0.01, 'atm'), 1.510000e+49, -11.0, 99748.0], [(0.1, 'atm'), 1.050000e+45, -9.46, 99275.0], [(1.0, 'atm'), 3.390000e+50, -10.6, 104220.0], [(10.0, 'atm'), 1.760000e+47, -9.43, 104930.0], [(100.0, 'atm'), 1.880000e+39, -6.93, 103980.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 656 pdep_arrhenius('C3H5-T + H <=> C3H6', [(0.01, 'atm'), 4.960000e+60, -15.2, 18000.0], [(0.1, 'atm'), 3.200000e+62, -15.1, 20100.0], [(1.0, 'atm'), 2.310000e+60, -14.0, 21900.0], [(10.0, 'atm'), 3.690000e+54, -12.0, 22100.0], [(100.0, 'atm'), 1.150000e+50, -10.4, 23300.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 657 pdep_arrhenius('C3H5-T + H <=> C3H6', [(0.01, 'atm'), 1.490000e+48, -12.0, 7203.3], [(0.1, 'atm'), 6.760000e+46, -11.1, 7629.9], [(1.0, 'atm'), 1.090000e+40, -8.66, 6447.8], [(10.0, 'atm'), 2.380000e+31, -5.73, 4506.0], [(100.0, 'atm'), 5.690000e+25, -3.83, 3250.4], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 658 pdep_arrhenius('C3H5-T + H <=> C3H5-A + H', [(0.01, 'atm'), 2.110000e+17, -1.08, 1290.0], [(0.1, 'atm'), 9.050000e+29, -4.91, 8540.0], [(1.0, 'atm'), 2.980000e+30, -4.79, 12000.0], [(10.0, 'atm'), 8.220000e+28, -4.14, 15400.0], [(100.0, 'atm'), 2.280000e+29, -4.12, 20900.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 659 pdep_arrhenius('C3H5-T + H <=> C3H5-A + H', [(0.01, 'atm'), 6.410000e+03, 2.61, -3778.4], [(0.1, 'atm'), 5.190000e+14, -0.3, 1090.4], [(1.0, 'atm'), 8.170000e+11, 0.49, 1184.6], [(10.0, 'atm'), 2.790000e+09, 1.09, 1187.5], [(100.0, 'atm'), 6.750000e+03, 2.7, 373.8], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 660 pdep_arrhenius('C3H5-T + H <=> C2H3 + CH3', [(0.01, 'atm'), 3.310000e+16, -0.69, 5200.0], [(0.1, 'atm'), 9.040000e+16, -0.81, 4800.0], [(1.0, 'atm'), 2.010000e+24, -2.86, 10900.0], [(10.0, 'atm'), 2.750000e+26, -3.31, 15800.0], [(100.0, 'atm'), 3.150000e+32, -4.83, 26000.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 661 pdep_arrhenius('C3H5-T + H <=> C2H3 + CH3', [(0.01, 'atm'), 8.040000e+13, -0.14, 1150.0], [(0.1, 'atm'), 7.170000e+10, 0.67, 673.8], [(1.0, 'atm'), 9.970000e+08, 1.36, 1596.4], [(10.0, 'atm'), 7.410000e+07, 1.57, 2108.8], [(100.0, 'atm'), 2.700000e+12, 0.32, 6791.8], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 662 reaction('C3H6 <=> C3H5-S + H', [7.710000e+69, -16.09, 140000.0]) # \AUTHOR: !\REF: !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 663 reaction('C3H6 + H <=> C3H5-A + H2', [3.644000e+05, 2.455, 4361.2]) # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 664 reaction('C3H6 + O2 <=> C3H5-A + HO2', [5.960000e+19, -1.67, 46192.1]) # \AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE !\COMMENT: # Reaction 665 reaction('C3H6 + O <=> C3H5-A + OH', [5.240000e+11, 0.7, 5884.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: HAS CAVALOTTI RELEASED UPDATED RATE CONSTANTS FOR THIS? # Reaction 666 reaction('C3H6 + OH <=> C3H5-A + H2O', [4.460000e+06, 2.072, 1050.8]) # \AUTHOR: !\REF: WARNING: NO REFERENCE !\COMMENT: WARNING: HAS ZADOR NOT COMPUTED THIS REACTION? # Reaction 667 reaction('C3H6 + HO2 <=> C3H5-A + H2O2', [3.070000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 668 reaction('C3H6 + CH3 <=> C3H5-A + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: # Reaction 669 reaction('C3H6 + CH3O <=> C3H5-A + CH3OH', [8.400000e+10, 0.0, 2600.0]) # \AUTHOR: !\REF: BILL !\COMMENT: !\REF: REDUCED EA BY DIFFERENCE BETWEEN BD FOR SECONDARY ALKYL AND PRIMARY ALL # Reaction 670 reaction('C3H6 + CH3O2 <=> C3H5-A + CH3O2H', [7.680000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM # Reaction 671 reaction('C3H6 + C2H5 <=> C3H5-A + C2H6', [1.000000e+11, 0.0, 9800.0]) # \AUTHOR: !\REF: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT: # Reaction 672 reaction('C3H6 + C2H5O2 <=> C3H5-A + C2H5O2H', [7.680000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: # Reaction 673 reaction('C3H6 + CH3CO3 <=> C3H5-A + CH3CO3H', [7.680000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM # Reaction 674 reaction('C3H6 + NC3H7O2 <=> C3H5-A + NC3H7O2H', [7.680000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM # Reaction 675 reaction('C3H6 + IC3H7O2 <=> C3H5-A + IC3H7O2H', [7.680000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM # Reaction 676 reaction('C3H6 + H <=> C3H5-T + H2', [1.498000e+02, 3.381, 8909.5]) # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 677 reaction('C3H6 + O <=> C3H5-T + OH', [6.030000e+10, 0.7, 7632.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: # Reaction 678 reaction('C3H6 + OH <=> C3H5-T + H2O', [1.800000e+06, 1.979, 2235.2]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: HAS ZADOR NOT COMPUTED THIS REACTION? # Reaction 679 reaction('C3H6 + HO2 <=> C3H5-T + H2O2', [1.560000e+04, 2.82, 24427.9]) # \AUTHOR: !\REF: C3 NUIG CALCULATION J.M !\COMMENT: WARNING: RESULTS ARE NOW PUBLISHED, UPDATED REFERENCE # Reaction 680 reaction('C3H6 + O2 <=> C3H5-T + HO2', [1.000000e+13, 0.0, 58770.0]) # \AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE !\COMMENT: WARNING: HOW WAS THIS ESTIMATED? # Reaction 681 reaction('C3H6 + CH3 <=> C3H5-T + CH4', [8.400000e-01, 3.5, 11660.0]) # \AUTHOR: !\REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: # Reaction 682 reaction('C3H6 + H <=> C3H5-S + H2', [5.101000e+02, 3.234, 12357.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 683 reaction('C3H6 + H <=> C3H5-S + H2', [3.969000e+02, 3.252, 12007.0], options='duplicate') # \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? # Reaction 684 reaction('C3H6 + O2 <=> C3H5-S + HO2', [2.000000e+13, 0.0, 62270.0]) # \AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE !\COMMENT: # Reaction 685 reaction('C3H6 + O <=> C3H5-S + OH', [1.200000e+11, 0.7, 8959.1]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: # Reaction 686 reaction('C3H6 + OH <=> C3H5-S + H2O', [1.860000e+05, 2.369, 2502.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: HAS ZADOR NOT COMPUTED THIS REACTION? # Reaction 687 reaction('C3H6 + HO2 <=> C3H5-S + H2O2', [9.570000e+02, 3.059, 20798.6]) # \AUTHOR: !\REF: C3 NUIG CALCULATION J.M !\COMMENT: WARNING: RESULTS ARE NOW PUBLISHED, UPDATED REFERENCE # Reaction 688 reaction('C3H6 + CH3 <=> C3H5-S + CH4', [1.348000e+00, 3.5, 12850.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\O \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 689 reaction('C3H6 + O <=> C2H5 + HCO', [7.450000e+06, 1.88, 183.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: THE PROBABILITY OF THIS BRANCHING RATIO IS SLIM TO NONE. # Reaction 690 reaction('C3H6 + O => CH2CO + CH3 + H', [3.050000e+06, 1.88, 183.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: THE PROBABILITY OF THIS BRANCHING RATIO IS SLIM TO NONE. # Reaction 691 reaction('C3H6 + O => CH3CHCO + H + H', [3.050000e+06, 1.88, 183.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: WARNING: THE PROBABILITY OF THIS BRANCHING RATIO IS SLIM TO NONE. # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\H \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 692 pdep_arrhenius('C3H6 + H <=> NC3H7', [(0.0013, 'atm'), 7.990000e+81, -23.161, 22239.0], [(0.04, 'atm'), 4.240000e+68, -18.427, 19665.0], [(1.0, 'atm'), 1.040000e+49, -11.5, 15359.0], [(10.0, 'atm'), 6.200000e+41, -8.892, 14637.0], [(100.0, 'atm'), 1.000000e-10, 0.0, 0.0], options='duplicate') # \AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? # PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/ # Reaction 693 pdep_arrhenius('C3H6 + H <=> NC3H7', [(0.0013, 'atm'), 1.850000e+26, -5.83, 3865.8], [(0.04, 'atm'), 2.820000e+30, -6.49, 5470.8], [(1.0, 'atm'), 3.780000e+28, -5.57, 5625.1], [(10.0, 'atm'), 1.460000e+25, -4.28, 5247.8], [(100.0, 'atm'), 4.220000e+27, -4.39, 9345.8], options='duplicate') # \AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? # PLOG/ 100.0000 7.240E+026 -4.210 6825.0/ # Reaction 694 pdep_arrhenius('C3H6 + H <=> C2H4 + CH3', [(0.0013, 'atm'), 1.540000e+09, 1.35, 2542.0], [(0.04, 'atm'), 7.880000e+10, 0.87, 3599.6], [(1.0, 'atm'), 2.670000e+12, 0.47, 5431.1], [(10.0, 'atm'), 9.250000e+22, -2.6, 12898.0], [(100.0, 'atm'), 1.320000e+23, -2.42, 16500.0], options='duplicate') # \AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? # Reaction 695 pdep_arrhenius('C3H6 + H <=> C2H4 + CH3', [(0.0013, 'atm'), 1.000000e-10, 0.0, 0.0], [(0.04, 'atm'), 1.000000e-10, 0.0, 0.0], [(1.0, 'atm'), 1.000000e-10, 0.0, 0.0], [(10.0, 'atm'), 1.240000e+05, 2.52, 3679.1], [(100.0, 'atm'), 2.510000e+03, 2.91, 3980.9], options='duplicate') # \AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? # Reaction 696 pdep_arrhenius('C3H6 + H <=> IC3H7', [(0.0013, 'atm'), 1.350000e+44, -10.68, 8196.4], [(0.04, 'atm'), 2.110000e+57, -14.23, 15147.0], [(1.0, 'atm'), 3.260000e+61, -14.94, 20161.0], [(10.0, 'atm'), 5.300000e+56, -13.12, 20667.0], [(100.0, 'atm'), 1.110000e+50, -10.8, 20202.0], options='duplicate') # \AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? # Reaction 697 pdep_arrhenius('C3H6 + H <=> IC3H7', [(0.0013, 'atm'), 2.170000e+130, -32.58, 136140.0], [(0.04, 'atm'), 2.250000e+29, -5.84, 4241.9], [(1.0, 'atm'), 1.060000e+30, -5.63, 5613.4], [(10.0, 'atm'), 6.110000e+26, -4.44, 5182.3], [(100.0, 'atm'), 2.730000e+23, -3.26, 4597.0], options='duplicate') # \AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? # Reaction 698 pdep_arrhenius('C2H4 + CH3 <=> NC3H7', [(0.0013, 'atm'), 8.670000e+48, -12.54, 18206.0], [(0.04, 'atm'), 1.060000e+49, -12.04, 20001.0], [(1.0, 'atm'), 7.670000e+47, -11.17, 22366.0], [(10.0, 'atm'), 1.810000e+45, -10.03, 23769.0], [(100.0, 'atm'), 2.040000e+40, -8.25, 24214.0], options='duplicate') # \AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? # Reaction 699 pdep_arrhenius('C2H4 + CH3 <=> NC3H7', [(0.0013, 'atm'), 1.120000e+43, -11.3, 13080.0], [(0.04, 'atm'), 7.280000e+39, -9.88, 13164.0], [(1.0, 'atm'), 2.600000e+33, -7.46, 12416.0], [(10.0, 'atm'), 3.850000e+27, -5.38, 11455.0], [(100.0, 'atm'), 1.660000e+21, -3.17, 10241.0], options='duplicate') # \AUTHOR: !\REF: CURRAN EST !\COMMENT: WARNING: ARE THESE RATE CONSTANTS NOT FROM MILLER/KLIPPENSTEIN?? # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 700 pdep_arrhenius('C3H6 + HO2 <=> C3H6OOH2-1', [(0.013, 'atm'), 1.310000e+13, -1.84, 8561.0], [(0.9869, 'atm'), 5.930000e+17, -2.61, 11533.0], [(9.87, 'atm'), 8.340000e+24, -4.4, 16440.0], [(98.69, 'atm'), 3.750000e+23, -3.68, 17965.0]) # \AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.inp # Reaction 701 pdep_arrhenius('C3H6 + HO2 <=> C3H6O1-2 + OH', [(0.013, 'atm'), 3.730000e+03, 2.64, 11173.0], [(0.9869, 'atm'), 1.780000e+12, 0.11, 16137.0], [(9.87, 'atm'), 3.900000e+17, -1.4, 20077.0], [(98.69, 'atm'), 1.130000e+19, -1.68, 23587.0]) # \AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.inp # Reaction 702 pdep_arrhenius('C3H6 + HO2 <=> IC3H7 + O2', [(0.013, 'atm'), 1.020000e+07, 1.16, 10273.0], [(0.9869, 'atm'), 1.310000e+20, -2.58, 19078.0], [(9.87, 'atm'), 4.140000e+28, -4.92, 26212.0], [(98.69, 'atm'), 8.870000e+22, -3.09, 26586.0]) # \AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.inp # Reaction 703 pdep_arrhenius('C3H6OOH2-1 <=> C3H6O1-2 + OH', [(0.013, 'atm'), 2.660000e+35, -8.36, 18056.0], [(0.9869, 'atm'), 1.960000e+35, -7.66, 20595.0], [(9.87, 'atm'), 2.240000e+33, -6.75, 21619.0], [(98.69, 'atm'), 8.480000e+26, -4.58, 20278.0]) # \AUTHOR: !\REF: WARNING !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.inp # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # ! WARNING: PART OF PROPYNE/ALLENE+H PES SO HAS BEEN LOCATED THERE TO KEEP RATE CONSTANTS TOGETHER # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 704 reaction('C3H5-A + H <=> C3H4-A + H2', [1.232000e+03, 3.035, 2582.0]) # \AUTHOR: !\REF:KLIPPENSTEIN & HARDING 2007 !\COMMENT: # Reaction 705 reaction('C3H5-A + OH <=> C3H4-A + H2O', [6.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\COMMENT: # Reaction 706 reaction('C3H5-A + CH3 <=> C3H4-A + CH4', [3.000000e+12, -0.32, -131.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 707 reaction('C3H5-A + C2H5 <=> C3H4-A + C2H6', [4.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # Reaction 708 reaction('C3H5-A + C2H3 <=> C3H4-A + C2H4', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # Reaction 709 reaction('C3H4-A + C3H4-A <=> C3H5-A + C3H3', [5.000000e+14, 0.0, 64746.7]) # \AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) !\COMMENT: # Reaction 710 reaction('C3H5-S + H <=> C3H4-A + H2', [3.333000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # Reaction 711 reaction('C3H5-S + CH3 <=> C3H4-A + CH4', [1.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # Reaction 712 reaction('C3H5-S + H <=> C3H4-P + H2', [3.340000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 713 reaction('C3H5-S + CH3 <=> C3H4-P + CH4', [1.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 714 reaction('C3H5-T + H <=> C3H4-P + H2', [3.340000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 715 reaction('C3H5-T + CH3 <=> C3H4-P + CH4', [1.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_RECOMB \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 716 pdep_arrhenius('C3H5-A + C3H5-A <=> C3H4-A + C3H6', [(1.0, 'atm'), 4.770000e+40, -9.3, 12470.0], [(4.0, 'atm'), 3.970000e+32, -6.8, 9180.0], [(10.0, 'atm'), 1.460000e+28, -5.5, 7410.0]) # \AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 !\COMMENT: # Reaction 717 reaction('C3H5-A + C2H5 <=> C2H4 + C3H6', [4.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # Reaction 718 reaction('C3H5-A + HCO <=> C3H6 + CO', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 719 reaction('C3H5-S + HCO <=> C3H6 + CO', [9.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 720 reaction('C3H5-T + HCO <=> C3H6 + CO', [9.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 721 reaction('C3H5-S + O <=> C2H4 + HCO', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 722 reaction('C3H5-S + OH => C2H4 + HCO + H', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 723 reaction('C3H5-S + HO2 => C2H4 + HCO + OH', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 724 reaction('C3H5-T + O <=> CH3 + CH2CO', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 725 reaction('C3H5-T + OH => CH3 + CH2CO + H', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 726 reaction('C3H5-T + HO2 => CH3 + CH2CO + OH', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+O \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 727 reaction('C3H5-A + O <=> C2H3CHO + H', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+OH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 728 pdep_arrhenius('C3H5-A + OH => C2H3CHO + H + H', [(0.1, 'atm'), 5.300000e+37, -6.71, 29306.0], [(1.0, 'atm'), 4.200000e+32, -5.16, 30126.0], [(10.0, 'atm'), 1.600000e+20, -1.56, 26330.0]) # \AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 729 pdep_arrhenius('C3H5-A + O2 <=> C3H4-A + HO2', [(1.0, 'atm'), 4.990000e+15, -1.4, 22428.0], [(10.0, 'atm'), 2.180000e+21, -2.85, 30755.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !\AUTHOR: !\REF:!\WANG, J. PHYS. CHEM. REF. DATA 20, # Reaction 730 pdep_arrhenius('C3H5-A + O2 <=> CH3CO + CH2O', [(1.0, 'atm'), 1.190000e+15, -1.01, 20128.0], [(10.0, 'atm'), 7.140000e+15, -1.21, 21046.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !\AUTHOR: !\REF:!\WANG, J. PHYS. CHEM. REF. DATA 20, # Reaction 731 pdep_arrhenius('C3H5-A + O2 <=> C2H3CHO + OH', [(1.0, 'atm'), 1.820000e+13, -0.41, 22859.0], [(10.0, 'atm'), 2.470000e+13, -0.45, 23017.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: !\AUTHOR: !\REF:!\WANG, J. PHYS. CHEM. REF. DATA 20, # Reaction 732 reaction('C3H5-S + O2 <=> CH3CHO + HCO', [3.100000e+31, -5.944, 5748.4]) # \AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: # Reaction 733 reaction('C3H5-S + O2 <=> CH3CHCHO + O', [5.380000e+18, -2.14, 5142.9]) # \AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: # Reaction 734 reaction('C3H5-S + O2 <=> C2H3CHO + OH', [2.700000e+19, -2.14, 5142.9]) # \AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: # Reaction 735 reaction('C3H5-T + O2 <=> CH3COCH2 + O', [9.860000e+25, -3.751, 11255.4]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 736 reaction('C3H5-T + O2 <=> CH3CO + CH2O', [2.550000e+20, -2.608, 1565.7]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 737 reaction('C3H5-T + O2 <=> C3H4-A + HO2', [3.590000e+10, -0.27, -413.6]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 738 pdep_arrhenius('C3H5-A + HO2 <=> C3H5O + OH', [(0.01, 'atm'), 1.020000e+13, -0.158, -1417.0], [(0.1, 'atm'), 4.980000e+14, -0.642, -349.1], [(1.0, 'atm'), 7.770000e+17, -1.52, 2379.2], [(10.0, 'atm'), 2.930000e+15, -0.684, 3615.3], [(100.0, 'atm'), 1.640000e+04, 2.74, 1144.4]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 739 pdep_arrhenius('C3H5-A + HO2 <=> AC3H5OOH', [(0.01, 'atm'), 1.910000e+31, -7.23, 1336.2], [(0.1, 'atm'), 6.310000e+42, -10.3, 5568.9], [(1.0, 'atm'), 1.030000e+45, -10.6, 7851.5], [(10.0, 'atm'), 2.790000e+37, -7.92, 6497.9], [(100.0, 'atm'), 1.440000e+32, -6.01, 6053.6]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 740 pdep_arrhenius('C3H5-A + HO2 <=> C2H3CHO + H2O', [(0.01, 'atm'), 1.090000e+00, 3.01, -3421.1], [(0.1, 'atm'), 6.350000e+01, 2.5, -2341.4], [(1.0, 'atm'), 6.050000e+05, 1.39, 595.1], [(10.0, 'atm'), 3.100000e+05, 1.59, 2677.6], [(100.0, 'atm'), 5.070000e-05, 4.59, 927.5]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 741 pdep_arrhenius('AC3H5OOH <=> C2H3CHO + H2O', [(0.01, 'atm'), 1.990000e+50, -12.7, 53531.9], [(0.1, 'atm'), 4.720000e+47, -11.5, 54360.9], [(1.0, 'atm'), 1.500000e+40, -8.84, 53179.2], [(10.0, 'atm'), 2.540000e+28, -5.0, 49919.4], [(100.0, 'atm'), 1.480000e+16, -1.12, 45949.3]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 742 pdep_arrhenius('AC3H5OOH <=> C3H5O + OH', [(0.01, 'atm'), 1.490000e+58, -13.9, 54266.9], [(0.1, 'atm'), 1.800000e+54, -12.4, 54193.8], [(1.0, 'atm'), 3.360000e+46, -9.81, 52468.5], [(10.0, 'atm'), 2.390000e+36, -6.54, 49429.0], [(100.0, 'atm'), 1.280000e+27, -3.61, 46333.1]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 743 pdep_arrhenius('C3H5O <=> C2H3 + CH2O', [(0.001, 'atm'), 7.260000e+06, 0.182, 17815.5], [(0.01, 'atm'), 6.970000e+16, -2.5, 20878.7], [(0.1, 'atm'), 6.640000e+23, -4.23, 23565.0], [(1.0, 'atm'), 1.070000e+26, -4.56, 24622.9], [(10.0, 'atm'), 6.500000e+29, -5.37, 26645.0], [(100.0, 'atm'), 4.630000e+31, -5.59, 28915.3], [(1000.0, 'atm'), 8.520000e+25, -3.61, 27863.4]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 744 pdep_arrhenius('C3H5O <=> CH2CHOCH2', [(0.001, 'atm'), 3.170000e+20, -4.15, 12121.3], [(0.01, 'atm'), 4.790000e+24, -5.03, 14606.1], [(0.1, 'atm'), 1.900000e+26, -5.16, 16124.4], [(1.0, 'atm'), 1.510000e+28, -5.4, 18165.4], [(10.0, 'atm'), 2.420000e+28, -5.17, 19691.2], [(100.0, 'atm'), 5.570000e+24, -3.86, 19395.2], [(1000.0, 'atm'), 1.350000e+18, -1.73, 17386.5]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 745 pdep_arrhenius('C3H5O <=> CH2CH2CHO', [(0.001, 'atm'), 5.250000e-49, 15.5, -15639.9], [(0.01, 'atm'), 1.460000e-88, 27.6, -35995.0], [(0.1, 'atm'), 4.440000e-22, 8.38, -3819.0], [(1.0, 'atm'), 6.230000e+12, -1.44, 10829.2], [(10.0, 'atm'), 3.480000e+42, -9.91, 25297.9], [(100.0, 'atm'), 1.880000e+38, -8.16, 25974.5], [(1000.0, 'atm'), 1.670000e+21, -2.74, 20337.7]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 746 pdep_arrhenius('C3H5O <=> C2H3CHO + H', [(0.001, 'atm'), 3.000000e+15, -2.31, 14667.9], [(0.01, 'atm'), 1.500000e+22, -3.96, 18283.0], [(0.1, 'atm'), 1.950000e+23, -3.99, 19143.3], [(1.0, 'atm'), 1.150000e+25, -4.24, 20311.2], [(10.0, 'atm'), 1.760000e+28, -4.89, 22765.2], [(100.0, 'atm'), 1.410000e+27, -4.28, 23770.6], [(1000.0, 'atm'), 2.570000e+20, -2.06, 22040.1]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 747 pdep_arrhenius('C3H5O <=> C2H4 + HCO', [(0.001, 'atm'), 6.620000e+16, -2.84, 13197.0], [(0.01, 'atm'), 1.260000e+20, -3.53, 15469.2], [(0.1, 'atm'), 2.130000e+21, -3.64, 16584.5], [(1.0, 'atm'), 1.070000e+24, -4.16, 18985.0], [(10.0, 'atm'), 8.420000e+25, -4.4, 22382.6], [(100.0, 'atm'), 1.860000e+21, -2.73, 23658.8], [(1000.0, 'atm'), 4.750000e+08, 1.14, 20922.5]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 748 pdep_arrhenius('CH2CHOCH2 <=> C2H3 + CH2O', [(0.001, 'atm'), 3.300000e+09, -0.638, 19747.8], [(0.01, 'atm'), 3.360000e+21, -3.9, 23945.2], [(0.1, 'atm'), 2.910000e+29, -5.9, 27249.7], [(1.0, 'atm'), 1.830000e+34, -6.94, 30690.4], [(10.0, 'atm'), 9.720000e+33, -6.5, 33002.5], [(100.0, 'atm'), 2.680000e+27, -4.26, 33305.6], [(1000.0, 'atm'), 8.810000e+14, -0.326, 31553.1]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 749 pdep_arrhenius('CH2CHOCH2 <=> CH2CH2CHO', [(0.001, 'atm'), 8.010000e-92, 27.8, -37321.2], [(0.01, 'atm'), 7.780000e-11, 3.7, -2766.9], [(0.1, 'atm'), 5.110000e+15, -2.76, 15937.6], [(1.0, 'atm'), 4.480000e+25, -5.2, 21532.2], [(10.0, 'atm'), 3.970000e+34, -7.41, 28116.9], [(100.0, 'atm'), 5.620000e+22, -3.56, 25806.7], [(1000.0, 'atm'), 2.510000e+20, -2.63, 29288.4]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 750 pdep_arrhenius('CH2CHOCH2 <=> C2H3CHO + H', [(0.001, 'atm'), 4.930000e+24, -5.05, 20108.4], [(0.01, 'atm'), 2.140000e+28, -5.8, 22219.4], [(0.1, 'atm'), 1.930000e+32, -6.64, 25108.2], [(1.0, 'atm'), 8.600000e+34, -7.11, 28209.1], [(10.0, 'atm'), 2.170000e+34, -6.64, 30647.6], [(100.0, 'atm'), 4.170000e+28, -4.71, 31231.9], [(1000.0, 'atm'), 3.980000e+18, -1.62, 30129.8]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 751 pdep_arrhenius('CH2CHOCH2 <=> C2H4 + HCO', [(0.001, 'atm'), 8.230000e+26, -5.84, 19356.9], [(0.01, 'atm'), 1.320000e+29, -6.21, 21293.6], [(0.1, 'atm'), 3.470000e+32, -6.96, 24197.3], [(1.0, 'atm'), 1.440000e+36, -7.76, 28007.8], [(10.0, 'atm'), 9.720000e+37, -8.02, 32394.6], [(100.0, 'atm'), 2.430000e+31, -5.81, 34295.8], [(1000.0, 'atm'), 3.730000e+14, -0.726, 32008.3]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 752 pdep_arrhenius('CH2CH2CHO <=> C2H3 + CH2O', [(0.001, 'atm'), 6.890000e-69, 21.5, 2638.0], [(0.01, 'atm'), 5.340000e-33, 11.1, 16749.1], [(0.1, 'atm'), 6.110000e+26, -6.01, 44116.7], [(1.0, 'atm'), 8.040000e+35, -8.31, 46919.7], [(10.0, 'atm'), 5.520000e+40, -9.19, 50508.7], [(100.0, 'atm'), 5.850000e+35, -7.18, 52038.4], [(1000.0, 'atm'), 1.930000e+19, -1.94, 48440.0]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 753 pdep_arrhenius('CH2CH2CHO <=> C2H3CHO + H', [(0.001, 'atm'), 1.610000e+10, -1.24, 32371.3], [(0.01, 'atm'), 5.840000e+15, -2.61, 32878.4], [(0.1, 'atm'), 3.640000e+23, -4.6, 34275.3], [(1.0, 'atm'), 7.580000e+31, -6.63, 37895.4], [(10.0, 'atm'), 2.860000e+32, -6.3, 39990.7], [(100.0, 'atm'), 1.570000e+23, -3.14, 38011.7], [(1000.0, 'atm'), 4.520000e+12, 0.214, 34570.5]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 754 pdep_arrhenius('CH2CH2CHO <=> C2H4 + HCO', [(0.001, 'atm'), 2.900000e+32, -7.24, 25687.5], [(0.01, 'atm'), 5.300000e+33, -7.28, 27100.6], [(0.1, 'atm'), 2.000000e+35, -7.41, 29027.3], [(1.0, 'atm'), 1.010000e+34, -6.7, 30018.1], [(10.0, 'atm'), 9.760000e+27, -4.63, 28923.9], [(100.0, 'atm'), 2.110000e+19, -1.85, 26239.8], [(1000.0, 'atm'), 1.590000e+13, 0.063, 24086.3]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 755 pdep_arrhenius('C2H3 + CH2O <=> C2H3CHO + H', [(0.001, 'atm'), 2.600000e+04, 2.26, 1510.3], [(0.01, 'atm'), 5.130000e+04, 2.17, 1675.5], [(0.1, 'atm'), 3.990000e+05, 1.91, 2218.3], [(1.0, 'atm'), 1.750000e+07, 1.45, 3428.0], [(10.0, 'atm'), 1.350000e+09, 0.933, 5173.0], [(100.0, 'atm'), 2.240000e+11, 0.357, 8001.3], [(1000.0, 'atm'), 6.010000e+05, 2.09, 7895.6]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # Reaction 756 pdep_arrhenius('C2H3 + CH2O <=> C2H4 + HCO', [(0.001, 'atm'), 1.110000e+07, 1.09, 1807.2], [(0.01, 'atm'), 2.470000e+07, 0.993, 1994.9], [(0.1, 'atm'), 2.470000e+08, 0.704, 2596.2], [(1.0, 'atm'), 1.420000e+10, 0.209, 3934.2], [(10.0, 'atm'), 3.450000e+13, -0.726, 6944.3], [(100.0, 'atm'), 3.310000e+14, -0.866, 10965.7], [(1000.0, 'atm'), 1.650000e+01, 3.17, 9399.8]) # \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 \COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+CH3O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 757 pdep_arrhenius('C3H5-A + CH3O2 <=> C3H5O + CH3O', [(0.01, 'atm'), 3.330000e+12, -0.158, -1417.0], [(0.1, 'atm'), 1.660000e+14, -0.642, -349.1], [(1.0, 'atm'), 2.595000e+17, -1.52, 2379.2], [(10.0, 'atm'), 9.780000e+14, -0.684, 3615.3], [(100.0, 'atm'), 5.470000e+03, 2.74, 1144.4]) # \AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: # Reaction 758 pdep_arrhenius('C3H5-A + CH3O2 <=> AC4H7OOH', [(0.01, 'atm'), 1.910000e+31, -7.23, 1336.2], [(0.1, 'atm'), 6.310000e+42, -10.3, 5568.9], [(1.0, 'atm'), 1.030000e+45, -10.6, 7851.5], [(10.0, 'atm'), 2.790000e+37, -7.92, 6497.9], [(100.0, 'atm'), 3.400000e+29, -5.28, 4539.8]) # \AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: # Reaction 759 pdep_arrhenius('AC4H7OOH <=> C3H5O + CH3O', [(0.01, 'atm'), 1.490000e+58, -13.9, 54266.9], [(0.1, 'atm'), 1.800000e+54, -12.4, 54193.8], [(1.0, 'atm'), 3.360000e+46, -9.81, 52468.5], [(10.0, 'atm'), 2.390000e+36, -6.54, 49429.0], [(100.0, 'atm'), 2.560000e+27, -3.61, 46333.1]) # \AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 760 pdep_arrhenius('C3H6 + OH <=> C3H5OH + H', [(0.0013, 'atm'), 2.670000e+13, 0.05, 10611.0], [(0.01, 'atm'), 2.750000e+13, 0.05, 10623.0], [(0.013, 'atm'), 2.870000e+13, 0.04, 10634.0], [(0.025, 'atm'), 1.590000e+14, -0.16, 11125.0], [(0.1, 'atm'), 3.100000e+14, -0.22, 11407.0], [(0.1315, 'atm'), 3.780000e+14, -0.24, 11458.0], [(1.0, 'atm'), 9.150000e+07, 1.42, 10087.0], [(10.0, 'atm'), 3.660000e+05, 2.14, 10410.0], [(100.0, 'atm'), 8.190000e+02, 2.84, 10481.0]) # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: # Reaction 761 pdep_arrhenius('C3H6 + OH <=> C2H3OH + CH3', [(0.0013, 'atm'), 1.290000e+06, 1.65, 1233.0], [(0.01, 'atm'), 1.820000e+04, 2.1, 1162.0], [(0.013, 'atm'), 2.040000e+03, 2.48, 1128.0], [(0.025, 'atm'), 2.880000e+02, 2.8, 1152.0], [(0.1, 'atm'), 1.400000e+01, 3.21, 1208.0], [(0.1315, 'atm'), 7.710000e+00, 3.29, 1216.0], [(1.0, 'atm'), 1.130000e+04, 2.5, 3238.0], [(10.0, 'atm'), 2.410000e+19, -1.74, 13107.0], [(100.0, 'atm'), 3.300000e-01, 3.7, 3665.0]) # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: # Reaction 762 pdep_arrhenius('C3H6 + OH <=> IC3H5OH + H', [(0.0013, 'atm'), 2.870000e+00, 2.92, 625.0], [(0.01, 'atm'), 4.840000e-01, 2.98, 704.0], [(0.013, 'atm'), 3.130000e-01, 3.04, 721.0], [(0.025, 'atm'), 9.330000e-03, 3.62, 677.0], [(0.1, 'atm'), 4.640000e-05, 4.48, 687.0], [(0.1315, 'atm'), 2.710000e-05, 4.56, 707.0], [(1.0, 'atm'), 7.650000e-07, 5.05, 874.0], [(10.0, 'atm'), 2.640000e+15, -0.8, 12728.0], [(100.0, 'atm'), 4.870000e-04, 4.32, 4020.0]) # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: # Reaction 763 pdep_arrhenius('C3H6 + OH <=> SC3H5OH + H', [(0.0013, 'atm'), 3.470000e+06, 1.53, 4288.0], [(0.01, 'atm'), 1.080000e+07, 1.34, 4576.0], [(0.013, 'atm'), 9.760000e+06, 1.33, 4589.0], [(0.025, 'atm'), 5.140000e+06, 1.36, 4594.0], [(0.1, 'atm'), 3.130000e+05, 1.69, 4603.0], [(0.1315, 'atm'), 1.390000e+05, 1.8, 4603.0], [(1.0, 'atm'), 1.030000e+02, 2.83, 4530.0], [(10.0, 'atm'), 3.400000e-02, 3.89, 4390.0], [(100.0, 'atm'), 4.460000e-06, 5.03, 4132.0]) # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: SINEAD, MOD 0509 KWZ # Reaction 764 pdep_arrhenius('C3H6 + OH <=> CH3CHO + CH3', [(0.0013, 'atm'), 6.930000e+05, 1.49, -536.0], [(0.01, 'atm'), 5.940000e+03, 2.01, -560.0], [(0.013, 'atm'), 1.100000e+03, 2.22, -680.0], [(0.025, 'atm'), 1.070000e+02, 2.5, -759.0], [(0.1, 'atm'), 7.830000e-01, 3.1, -919.0], [(0.1315, 'atm'), 3.070000e-01, 3.22, -946.0], [(1.0, 'atm'), 3.160000e-04, 4.05, -1144.0], [(10.0, 'atm'), 7.590000e-06, 4.49, -680.0], [(100.0, 'atm'), 5.450000e-05, 4.22, 1141.0]) # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: # Reaction 765 pdep_arrhenius('C3H6 + OH <=> C3H6OH1-2', [(0.0013, 'atm'), 2.300000e+78, -20.7, 32402.0], [(0.01, 'atm'), 2.740000e+77, -20.0, 33874.0], [(0.013, 'atm'), 1.070000e+76, -19.58, 32874.0], [(0.025, 'atm'), 3.680000e+73, -18.79, 31361.0], [(0.1, 'atm'), 1.040000e+68, -17.01, 27909.0], [(0.1315, 'atm'), 7.230000e+66, -16.64, 27162.0], [(1.0, 'atm'), 1.950000e+59, -14.17, 23079.0], [(10.0, 'atm'), 7.580000e+53, -12.23, 22976.0], [(100.0, 'atm'), 1.430000e+48, -10.23, 23772.0], options='duplicate') # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: # Reaction 766 pdep_arrhenius('C3H6 + OH <=> C3H6OH1-2', [(0.0013, 'atm'), 6.410000e+59, -15.84, 11594.0], [(0.01, 'atm'), 7.280000e+59, -15.51, 12898.0], [(0.013, 'atm'), 2.790000e+59, -15.34, 12913.0], [(0.025, 'atm'), 2.650000e+58, -14.93, 12936.0], [(0.1, 'atm'), 1.350000e+56, -14.04, 12945.0], [(0.1315, 'atm'), 3.980000e+55, -13.85, 12887.0], [(1.0, 'atm'), 1.550000e+50, -12.04, 11493.0], [(10.0, 'atm'), 6.410000e+41, -9.35, 8921.0], [(100.0, 'atm'), 2.300000e+32, -6.31, 6088.0], options='duplicate') # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: # Reaction 767 pdep_arrhenius('C3H6 + OH <=> C3H6OH2-1', [(0.0013, 'atm'), 2.140000e+59, -15.84, 11594.0], [(0.01, 'atm'), 2.430000e+59, -15.51, 12898.0], [(0.013, 'atm'), 9.300000e+58, -15.34, 12913.0], [(0.025, 'atm'), 8.830000e+57, -14.93, 12936.0], [(0.1, 'atm'), 4.500000e+55, -14.04, 12945.0], [(0.1315, 'atm'), 1.330000e+55, -13.85, 12887.0], [(1.0, 'atm'), 5.180000e+49, -12.04, 11493.0], [(10.0, 'atm'), 2.140000e+41, -9.35, 8921.0], [(100.0, 'atm'), 7.650000e+31, -6.31, 6088.0], options='duplicate') # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: # Reaction 768 pdep_arrhenius('C3H6 + OH <=> C3H6OH2-1', [(0.0013, 'atm'), 7.680000e+77, -20.7, 32402.0], [(0.01, 'atm'), 9.130000e+76, -20.0, 33874.0], [(0.013, 'atm'), 3.550000e+75, -19.58, 32874.0], [(0.025, 'atm'), 1.230000e+73, -18.79, 31361.0], [(0.1, 'atm'), 3.450000e+67, -17.01, 27909.0], [(0.1315, 'atm'), 2.410000e+66, -16.64, 27162.0], [(1.0, 'atm'), 6.500000e+58, -14.17, 23079.0], [(10.0, 'atm'), 2.530000e+53, -12.23, 22976.0], [(100.0, 'atm'), 4.780000e+47, -10.23, 23772.0], options='duplicate') # \AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 1104011053 !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \C3H5OH # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 769 reaction('CH2CCH2OH + H <=> C3H5OH', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 770 reaction('C3H5OH + H <=> CH2CCH2OH + H2', [3.900000e+05, 2.5, 5821.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 771 reaction('C3H5OH + O2 <=> CH2CCH2OH + HO2', [4.000000e+13, 0.0, 60690.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 772 reaction('C3H5OH + OH <=> CH2CCH2OH + H2O', [5.060000e+12, 0.0, 5960.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 773 reaction('C3H5OH + CH3 <=> CH2CCH2OH + CH4', [2.400000e+11, 0.0, 8030.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 774 reaction('CH2CCH2OH + H2O2 <=> C3H5OH + HO2', [3.010000e+09, 0.0, 2583.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 775 reaction('CH2CCH2OH <=> C2H2 + CH2OH', [2.163000e+40, -8.31, 45110.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: ARE ALL DECOMPOSITION RATE CONSTANTS FROM A RELIABLE/CONSISTENT SOURCE? # Reaction 776 reaction('CH2CCH2OH <=> CH2O + C2H3', [9.240000e+10, 0.87, 30460.0]) # \AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: # Reaction 777 reaction('CH2CCH2OH <=> C2H3CHO + H', [1.110000e+11, 0.48, 36770.0]) # \AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: # Reaction 778 reaction('CH2CCH2OH <=> HCO + C2H4', [9.240000e+10, 0.87, 30460.0]) # \AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 779 reaction('CH2CCH2OH + O2 => CH2OH + CO + CH2O', [4.335000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 780 reaction('C3H5O + O2 <=> C2H3CHO + HO2', [1.000000e+12, 0.0, 6000.0]) # \AUTHOR: !\REF:ACETALDEHYDE ANALOG !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \C3H5OH # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \C3H6OH2-1/C3H6OH2-1 # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 781 reaction('CH3COCH3 + H <=> C3H6OH2-1', [8.000000e+12, 0.0, 9500.0]) # \AUTHOR: !\REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 !\COMMENT: WARNING: THIS REFERENCE ALSO PRESENT: ANALOGY WITH CH3CHOH -->CH3CHO+H. # Reaction 782 reaction('IC3H5OH + H <=> C3H6OH2-1', [6.250000e+11, 0.51, 4020.0]) # \AUTHOR: !\REF:BASED ON IC4H8+H<=>IC4H9 !\COMMENT: # Reaction 783 reaction('C2H5CHO + H <=> C3H6OH1-2', [8.000000e+12, 0.0, 9500.0]) # \AUTHOR: !\REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 !\COMMENT: WARNING: THIS REFERENCE ALSO PRESENT: ANALOGY WITH CH3CHOH -->CH3CHO+H. # Reaction 784 reaction('C3H5-T + OH <=> IC3H5OH', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:REVERSE BY ANALOGY HCO+OH -->PRODUCTS !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 785 reaction('C3H6OH2-1 + O2 <=> CH3COCH3 + HO2', [1.500000e+12, 0.0, 5000.0]) # \AUTHOR: !\REF:!\MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 !\COMMENT: # Reaction 786 reaction('C3H6OH1-2 + O2 <=> C2H5CHO + HO2', [1.500000e+12, 0.0, 5000.0]) # \AUTHOR: !\REF:!\MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ___________________________________________________________________________________________________________- # Reaction 787 reaction('C3H6OH1-2 + O2 <=> HOC3H6O2', [1.200000e+11, 0.0, -1100.0]) # \AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. !\COMMENT: # Reaction 788 reaction('C3H6OH2-1 + O2 <=> HOC3H6O2', [1.200000e+11, 0.0, -1100.0]) # \AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. !\COMMENT: !not existing in Aramco 1.3, lumped for now. # Reaction 789 reaction('HOC3H6O2 => CH3CHO + CH2O + OH', [1.250000e+10, 0.0, 18900.0]) # \AUTHOR: !\ !\COMMENT: ESTIMATED # C3H6OH1-2+O2<=>TQJC3H6OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 1.05E+114 -33.81 24741/ # PLOG/ 0.01 2.13E+114 -33.44 26448/ # PLOG/ 0.1 1.62E+110 -31.75 26612/ # PLOG/ 1 6.00E+101 -28.79 25197/ # PLOG/ 10 5.36E+89 -24.76 22402/ # PLOG/ 40 1.55E+81 -21.95 20197/ # PLOG/ 100 1.51E+75 -20 18578/ # PLOG/ 200 3.16E+70 -18.48 17287/ # C3H6OH1-2+O2<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 1.21E+26 -5.09 5755/ # PLOG/ 0.01 1.41E+31 -6.55 8781/ # PLOG/ 0.1 5.08E+34 -7.53 11702/ # PLOG/ 1 1.67E+34 -7.27 13418/ # PLOG/ 10 2.82E+28 -5.41 13318/ # PLOG/ 40 2.50E+22 -3.52 12314/ # PLOG/ 100 2.82E+17 -1.99 11286/ # PLOG/ 200 1.93E+13 -0.71 10340/ # DUP # C3H6OH1-2+O2<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 2.45E+21 -4.19 6837/ # PLOG/ 0.01 1.40E+30 -6.75 11554/ # PLOG/ 0.1 9.11E+39 -9.56 17834/ # PLOG/ 1 5.16E+42 -10.17 22412/ # PLOG/ 10 6.07E+32 -6.94 22738/ # PLOG/ 40 3.88E+20 -3.14 20677/ # PLOG/ 100 3.32E+10 -0.03 18552/ # PLOG/ 200 1.22E+02 2.57 16623/ # DUP # C3H6OH1-2+O2<=>SC3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 1.26E+25 -4.69 5755/ # PLOG/ 0.01 1.44E+30 -6.15 8785/ # PLOG/ 0.1 4.78E+33 -7.11 11695/ # PLOG/ 1 1.40E+33 -6.84 13395/ # PLOG/ 10 2.12E+27 -4.96 13277/ # PLOG/ 40 1.78E+21 -3.07 12265/ # PLOG/ 100 1.97E+16 -1.53 11234/ # PLOG/ 200 1.32E+12 -0.25 10285/ # DUP # C3H6OH1-2+O2<=>SC3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 3.22E+23 -4.69 5341/ # PLOG/ 0.01 4.80E+28 -6.18 8461/ # PLOG/ 0.1 1.71E+32 -7.16 11410/ # PLOG/ 1 1.53E+32 -7.02 13378/ # PLOG/ 10 5.55E+29 -6.14 15100/ # PLOG/ 40 1.72E+26 -4.97 15849/ # PLOG/ 100 4.46E+21 -3.51 15644/ # PLOG/ 200 5.06E+16 -1.96 14979/ # DUP # C3H6OH1-2+O2<=>TQC3H6OI 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 6.36E+104 -33.74 22390/ # PLOG/ 0.01 7.96E+103 -33.01 22966/ # PLOG/ 0.1 6.99E+96 -30.48 20584/ # PLOG/ 1 1.04E+88 -27.47 16629/ # PLOG/ 10 3.13E+96 -29.62 20346/ # PLOG/ 40 2.79E+105 -32.04 24971/ # PLOG/ 100 4.64E+109 -33.12 27657/ # PLOG/ 200 2.06E+111 -33.48 29197/ # C3H6OH1-2+O2<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 3.03E+37 -8.35 6940/ # PLOG/ 0.01 1.07E+42 -9.64 9965/ # PLOG/ 0.1 9.22E+43 -10.12 12427/ # PLOG/ 1 1.14E+42 -9.42 13806/ # PLOG/ 10 1.80E+38 -8.13 15131/ # PLOG/ 40 1.61E+34 -6.8 15691/ # PLOG/ 100 7.00E+29 -5.41 15552/ # PLOG/ 200 3.74E+25 -4.06 15118/ # C3H6OH1-2+O2<=>QC3H5OHP 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 1.18E+118 -37.6 26229 / # PLOG/ 0.01 1.91E+131 -40.73 34079/ # PLOG/ 0.1 5.81E+138 -42.17 40750/ # PLOG/ 1 5.05E+134 -40.19 43580/ # PLOG/ 10 2.07E+117 -34.26 41516/ # PLOG/ 40 1.71E+101 -29.04 38094/ # PLOG/ 100 1.25E+89 -25.15 35203/ # PLOG/ 200 2.98E+79 -22.09 32802/ # C3H6OH1-2+O2<=>CY(COC)COH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 2.11E+18 -2.87 6870/ # PLOG/ 0.01 3.02E+27 -5.54 11842/ # PLOG/ 0.1 1.36E+37 -8.29 18165/ # PLOG/ 1 1.21E+39 -8.66 22517/ # PLOG/ 10 1.53E+28 -5.13 22530/ # PLOG/ 40 2.72E+15 -1.16 20283/ # PLOG/ 100 1.06E+05 2.06 18044/ # PLOG/ 200 2.30E-04 4.73 16037/ # C3H6OH1-2+O2<=>TQC3H5OHI 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 1.76E+53 -19.87 9019/ # PLOG/ 0.01 4.68E+67 -23.92 11892/ # PLOG/ 0.1 2.07E+91 -30.58 17347/ # PLOG/ 1 2.84E+100 -32.4 20041/ # PLOG/ 10 1.16E+115 -35.81 27656/ # PLOG/ 40 4.87E+123 -37.83 33314/ # PLOG/ 100 7.95E+124 -37.82 35683/ # PLOG/ 200 4.58E+122 -36.86 36374/ # C3H6OH1-2+O2<=>CCY(COC)OH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 1.42E+32 -6.95 6210/ # PLOG/ 0.01 5.19E+36 -8.24 9233/ # PLOG/ 0.1 5.77E+38 -8.76 11715/ # PLOG/ 1 2.86E+36 -7.95 12823/ # PLOG/ 10 1.37E+32 -6.51 13646/ # PLOG/ 40 2.15E+29 -5.56 14541/ # PLOG/ 100 1.20E+26 -4.51 14778/ # PLOG/ 200 3.31E+22 -3.37 14606/ # TQJC3H6OH<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 9.73E+65 -18.5 42975/ # PLOG/ 0.01 1.04E+64 -17.25 44419/ # PLOG/ 0.1 7.90E+59 -15.59 44504/ # PLOG/ 1 9.35E+53 -13.49 43566/ # PLOG/ 10 4.13E+44 -10.39 41279/ # PLOG/ 40 6.57E+38 -8.49 39745/ # PLOG/ 100 8.32E+34 -7.23 38675/ # PLOG/ 200 9.46E+31 -6.28 37849/ # DUP # TQJC3H6OH<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 5.27E+64 -18 42872/ # PLOG/ 0.01 4.82E+62 -16.74 44284/ # PLOG/ 0.1 3.42E+58 -15.07 44348/ # PLOG/ 1 4.05E+52 -12.97 43402/ # PLOG/ 10 1.93E+43 -9.88 41120/ # PLOG/ 40 3.28E+37 -7.99 39593/ # PLOG/ 100 4.35E+33 -6.74 38527/ # PLOG/ 200 5.13E+30 -5.79 37706/ # DUP # TQJC3H6OH<=>TQC3H6OI 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 3.78E+50 -12.91 31539/ # PLOG/ 0.01 1.42E+45 -10.94 30864/ # PLOG/ 0.1 1.50E+40 -9.21 29932/ # PLOG/ 1 3.12E+35 -7.64 28864/ # PLOG/ 10 2.73E+29 -5.67 27243/ # PLOG/ 40 8.88E+25 -4.54 26272/ # PLOG/ 100 4.60E+23 -3.8 25622/ # PLOG/ 200 9.08E+21 -3.25 25131/ # TQJC3H6OH<=>QC3H5OHP 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 9.16E+62 -18.02 45297/ # PLOG/ 0.01 2.56E+62 -17.1 47393/ # PLOG/ 0.1 1.25E+59 -15.61 47984/ # PLOG/ 1 1.97E+53 -13.49 47281/ # PLOG/ 10 1.91E+43 -10.15 44926/ # PLOG/ 40 7.68E+36 -8.05 43267/ # PLOG/ 100 3.49E+32 -6.64 42089/ # PLOG/ 200 1.77E+29 -5.57 41173/ # TQJC3H6OH<=>TQC3H5OHI 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 9.57E+58 -15.99 38293/ # PLOG/ 0.01 7.27E+54 -14.25 38593/ # PLOG/ 0.1 8.30E+49 -12.44 38031/ # PLOG/ 1 1.90E+44 -10.51 36905/ # PLOG/ 10 2.18E+36 -7.9 34865/ # PLOG/ 40 4.10E+31 -6.36 33581/ # PLOG/ 100 3.00E+28 -5.35 32704/ # PLOG/ 200 1.34E+26 -4.59 32035/ # TQC3H6OI<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 8.09E+38 -9.91 19096/ # PLOG/ 0.01 9.09E+39 -9.93 19135/ # PLOG/ 0.1 1.89E+41 -10.02 19407/ # PLOG/ 1 7.47E+23 -4.1 14658/ # PLOG/ 10 2.95E+33 -6.75 18685/ # PLOG/ 40 4.24E+36 -7.56 20307/ # PLOG/ 100 7.83E+36 -7.54 20747/ # PLOG/ 200 7.63E+35 -7.17 20641/ # QC3H5OHP<=>C3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 3.29E+57 -15.64 28576/ # PLOG/ 0.01 9.65E+58 -15.75 29927/ # PLOG/ 0.1 2.19E+50 -12.66 28547/ # PLOG/ 1 1.67E+49 -12.05 29204/ # PLOG/ 10 7.08E+40 -9.26 27188/ # PLOG/ 40 1.32E+30 -5.82 24071/ # PLOG/ 100 1.15E+30 -5.8 24053/ # PLOG/ 200 1.12E+30 -5.8 24050/ # QC3H5OHP<=>CY(COC)COH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 1.11E+51 -12.97 28497/ # PLOG/ 0.01 5.58E+51 -12.87 29529/ # PLOG/ 0.1 3.03E+44 -10.28 28326/ # PLOG/ 1 1.42E+44 -9.98 28986/ # PLOG/ 10 9.69E+37 -7.93 27491/ # PLOG/ 40 5.90E+29 -5.3 25095/ # PLOG/ 100 5.27E+29 -5.29 25081/ # PLOG/ 200 5.15E+29 -5.28 25078/ # TQC3H5OHI<=>CCY(COC)OH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 1.10E+31 -7.21 14640/ # PLOG/ 0.01 1.37E+32 -7.24 14716/ # PLOG/ 0.1 3.34E+33 -7.35 15127/ # PLOG/ 1 1.86E+23 -3.68 12864/ # PLOG/ 10 9.88E+31 -6.23 16040/ # PLOG/ 40 1.25E+34 -6.78 17056/ # PLOG/ 100 7.73E+33 -6.67 17176/ # PLOG/ 200 2.13E+33 -6.45 17170/ # TQC3H5OHI<=>SC3H5OH+HO2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 6.01E+27 -7.27 14658/ # PLOG/ 0.01 7.78E+28 -7.3 14733/ # PLOG/ 0.1 3.27E+30 -7.48 15191/ # PLOG/ 1 2.81E+17 -2.82 12336/ # PLOG/ 10 1.92E+26 -5.22 16146/ # PLOG/ 40 7.61E+27 -5.49 17483/ # PLOG/ 100 1.91E+26 -4.86 17429/ # PLOG/ 200 2.94E+24 -4.18 17285/ # C3H6OH2-1+O2<=>IQJC3H6OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 3.34E+111 -32.67 25143/ # PLOG/ 0.01 4.84E+107 -31.05 25460/ # PLOG/ 0.1 2.41E+100 -28.42 24474/ # PLOG/ 1 4.55E+89 -24.78 22176/ # PLOG/ 10 1.14E+76 -20.31 18721/ # PLOG/ 40 9.25E+66 -17.35 16238/ # PLOG/ 100 6.20E+60 -15.36 14499/ # PLOG/ 200 1.30E+56 -13.86 13159/ # C3H6OH2-1+O2<=>CHOCOHCH3+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 1.59E+15 -1.63 8947/ # PLOG/ 0.01 5.07E+20 -3.24 11938/ # PLOG/ 0.1 5.00E+25 -4.66 15251/ # PLOG/ 1 3.18E+26 -4.79 17388/ # PLOG/ 10 6.00E+20 -2.95 17297/ # PLOG/ 40 1.70E+14 -0.91 16099/ # PLOG/ 100 7.91E+08 0.73 14913/ # PLOG/ 200 3.03E+04 2.08 13854/ # C3H6OH2-1+O2<=>IQC3H6OT 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 1.12E+102 -32.4 23496/ # PLOG/ 0.01 4.23E+95 -30.04 22067/ # PLOG/ 0.1 3.45E+83 -26.08 17114/ # PLOG/ 1 8.16E+82 -25.61 16198/ # PLOG/ 10 1.04E+97 -29.54 22648/ # PLOG/ 40 7.25E+103 -31.42 26487/ # PLOG/ 100 2.48E+106 -32.06 28397/ # PLOG/ 200 1.39E+107 -32.2 29446/ # C3H6OH2-1+O2<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 4.39E+48 -11.88 11603/ # PLOG/ 0.01 9.82E+50 -12.49 14143/ # PLOG/ 0.1 3.43E+49 -11.94 15561/ # PLOG/ 1 2.43E+45 -10.56 16415/ # PLOG/ 10 4.98E+39 -8.68 17473/ # PLOG/ 40 7.99E+33 -6.83 17502/ # PLOG/ 100 1.02E+29 -5.28 17165/ # PLOG/ 200 7.18E+24 -3.99 16747/ # C3H6OH2-1+O2<=>CH3+HO2CH2CHO 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 2.91E+40 -9.23 10830/ # PLOG/ 0.01 9.66E+43 -10.2 13698/ # PLOG/ 0.1 1.34E+44 -10.13 15661/ # PLOG/ 1 2.57E+41 -9.18 17047/ # PLOG/ 10 1.82E+36 -7.46 18330/ # PLOG/ 40 8.82E+29 -5.44 18205/ # PLOG/ 100 1.74E+24 -3.65 17600/ # PLOG/ 200 2.16E+19 -2.12 16925/ # C3H6OH2-1+O2<=>IQC3H5OHPJ 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 1.03E+115 -35.13 25407/ # PLOG/ 0.01 1.10E+129 -38.89 32891/ # PLOG/ 0.1 5.15E+135 -40.38 38573/ # PLOG/ 1 7.27E+129 -38.13 39933/ # PLOG/ 10 4.50E+112 -32.49 37045/ # PLOG/ 40 7.72E+97 -27.79 33612/ # PLOG/ 100 5.17E+86 -24.26 30799/ # PLOG/ 200 4.70E+77 -21.41 28440/ # C3H6OH2-1+O2<=>C2H3OH+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 5.10E+24 -4.31 13009/ # PLOG/ 0.01 6.91E+33 -6.97 17935/ # PLOG/ 0.1 1.74E+41 -9.03 23613/ # PLOG/ 1 2.26E+36 -7.32 25633/ # PLOG/ 10 3.15E+17 -1.4 22782/ # PLOG/ 40 9.35E+00 3.71 19114/ # PLOG/ 100 5.59E-12 7.46 16156/ # PLOG/ 200 1.27E-21 10.41 13733/ # C3H6OH2-1+O2<=>CY(CCOC)OH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 3.06E+33 -7.24 11476/ # PLOG/ 0.01 6.56E+42 -9.92 17197/ # PLOG/ 0.1 8.24E+46 -10.95 22090/ # PLOG/ 1 4.48E+38 -8.22 23019/ # PLOG/ 10 1.01E+18 -1.77 19496/ # PLOG/ 40 1.16E+01 3.44 15637/ # PLOG/ 100 4.85E-12 7.23 12599/ # PLOG/ 200 8.64E-22 10.21 10126/ # ! # IQJC3H6OH<=>CHOCOHCH3+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 3.58E+71 -20.62 52656/ # PLOG/ 0.01 9.67E+71 -20.08 54935/ # PLOG/ 0.1 3.39E+67 -18.18 55330/ # PLOG/ 1 7.26E+58 -15.09 54016/ # PLOG/ 10 4.57E+46 -11.01 51172/ # PLOG/ 40 4.31E+38 -8.38 49054/ # PLOG/ 100 2.12E+33 -6.66 47587/ # PLOG/ 200 2.72E+29 -5.41 46486/ # ! # IQJC3H6OH<=>IQC3H6OT 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 1.04E+45 -11.2 31755/ # PLOG/ 0.01 2.90E+40 -9.62 30945/ # PLOG/ 0.1 4.85E+35 -8.01 29850/ # PLOG/ 1 2.62E+30 -6.28 28498/ # PLOG/ 10 3.37E+24 -4.37 26873/ # PLOG/ 40 9.75E+20 -3.23 25861/ # PLOG/ 100 5.61E+18 -2.52 25208/ # PLOG/ 200 1.44E+17 -2.01 24740/ # IQJC3H6OH<=>IQC3H5OHPJ 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 1.36E+50 -12.93 36743/ # PLOG/ 0.01 3.36E+45 -11.27 36143/ # PLOG/ 0.1 1.13E+40 -9.41 34990/ # PLOG/ 1 5.93E+33 -7.33 33438/ # PLOG/ 10 4.24E+26 -5 31502/ # PLOG/ 40 1.97E+22 -3.61 30275/ # PLOG/ 100 3.43E+19 -2.72 29477/ # PLOG/ 200 3.69E+17 -2.09 28900/ # IQC3H6OT<=>CH3CHO+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 9.82E+39 -9.95 20737/ # PLOG/ 0.01 1.19E+41 -9.97 20814/ # PLOG/ 0.1 2.60E+42 -10.07 21229/ # PLOG/ 1 2.63E+32 -6.47 19139/ # PLOG/ 10 1.32E+40 -8.68 22120/ # PLOG/ 40 4.04E+41 -9.03 23000/ # PLOG/ 100 9.07E+40 -8.77 23008/ # PLOG/ 200 6.70E+39 -8.38 22782/ # IQC3H6OT<=>CH3+HO2CH2CHO 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 2.04E+37 -9.27 20741/ # PLOG/ 0.01 2.54E+38 -9.29 20821/ # PLOG/ 0.1 7.13E+39 -9.42 21267/ # PLOG/ 1 2.95E+28 -5.34 18891/ # PLOG/ 10 1.31E+36 -7.46 22106/ # PLOG/ 40 2.19E+37 -7.68 23084/ # PLOG/ 100 1.39E+36 -7.22 23018/ # PLOG/ 200 2.67E+34 -6.63 22672/ # IQC3H5OHPJ<=>C2H3OH+CH2O+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 4.25E+16 -3.66 19364/ # PLOG/ 0.01 2.98E+33 -8.01 27106/ # PLOG/ 0.1 3.46E+38 -8.83 31412/ # PLOG/ 1 7.07E+28 -5.46 29633/ # PLOG/ 10 2.01E+13 -0.43 25278/ # PLOG/ 40 1.43E+13 -0.38 25238/ # PLOG/ 100 1.38E+13 -0.38 25234/ # PLOG/ 200 1.37E+13 -0.37 25233/ # IQC3H5OHPJ<=>CY(CCOC)OH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 1.12E+25 -5.59 19349/ # PLOG/ 0.01 7.20E+32 -7.6 23093/ # PLOG/ 0.1 2.22E+34 -7.65 25130/ # PLOG/ 1 2.40E+27 -5.28 23663/ # PLOG/ 10 2.24E+17 -2.04 20810/ # PLOG/ 40 1.82E+17 -2.01 20786/ # PLOG/ 100 1.78E+17 -2.01 20783/ # PLOG/ 200 1.77E+17 -2.01 20782/ # IQC3H5OHPJ<=>AC3H5OOH+OH 1.420E+036 -15.840 11594.0 !\AUTHOR: !\ REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: # PLOG/ 0.001 6.07E+13 -4.21 22478/ # PLOG/ 0.01 9.74E+39 -10.89 33616/ # PLOG/ 0.1 2.18E+49 -12.65 40359/ # PLOG/ 1 3.32E+37 -8.42 38539/ # PLOG/ 10 2.34E+16 -1.56 32712/ # PLOG/ 40 1.44E+16 -1.49 32656/ # PLOG/ 100 1.38E+16 -1.48 32651/ # PLOG/ 200 1.37E+16 -1.48 32649/ # !TQJC3H6OH=>CH3CHO+CH2O+OH 1.250E+011 0.000 18900.0 !\AUTHOR: !\REF:CURRAN ESTIMATE # =========================================================================================================== # \ENDSUBSPECIES: \C3H6OH2-1/C3H6OH2-1 # =========================================================================================================== # !============================================================================== # !\SUBSPECIES: \CY(COC)COH\CCY(COC)OH\CY(CCOC)OH\CHOCOHCH3 # !============================================================================== # CY(COC)COH+OH=>C2H2OH+CH2O+H2O 1.26E3 2.97 -2660.6 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, COMBUST AND FLAME, 2011, 158, 726-731 !\COMMENT: # CY(COC)COH+OH=>C2H3CHO+OH+H2O 5.66E2 2.93 -4039.4 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: # CY(COC)COH+OH=>CH2CO+CH2OH+H2O 2.26E3 2.73 -4688 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: # CY(COC)COH+HO2=>C2H2OH+CH2O+H2O2 1.4E-5 5.26 8267.9 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, IJCK, 2012, 44, 155-164 !\COMMENT: # CY(COC)COH+HO2=>C2H3CHO+OH+H2O2 1.81E-1 3.98 9056.7 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: # CY(COC)COH+HO2=>CH2CO+CH2OH+H2O2 8.6 3.46 9732.326 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: # CCY(COC)OH+OH=>CH3CHCO+OH+H2O 2.26E3 2.73 -4688 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: # CCY(COC)OH+HO2=>CH3CHCO+OH+H2O2 8.6 3.46 9732.326 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: # CY(CCOC)OH+OH=>CH2O+CH2CO+H+H2O 2.26E3 2.73 -4688 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: # CY(CCOC)OH+OH=>CH2O+C2H2OH+H2O 5.66E2 2.93 -4039.4 !\AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: # CY(CCOC)OH+HO2=>CH2O+CH2CO+H+H2O2 8.6 3.46 9732.326 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: # CY(CCOC)OH+HO2=>CH2O+C2H2OH+H2O2 1.81E-1 3.98 9056.7 !\AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: # CHOCOHCH3+OH=>CH3CHCO+OH+H2O 61329.9 2.65 -4586.4 !\AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: # !============================================================================== # !\ENDSUBSPECIES: \CY(COC)COH\CCY(COC)OH\CY(CCOC)OH\CHOCOHCH3 # !============================================================================== # =========================================================================================================== # \SUBSPECIES: \SC3H5OH # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 790 reaction('SC3H5OH <=> C2H5CHO', [8.590000e+11, 0.318, 55900.0]) # \AUTHOR: !\REF:SARATHY ET AL. CNF2012 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 791 reaction('SC3H5OH + O2 => C2H3CHO + H + HO2', [3.000000e+13, 0.0, 39100.0]) # \AUTHOR: !\REF:BILL SEPT 2013 !\COMMENT: FOR SC3H5OH, ASSUME THAT THE ALLYL HYDROGEN IS ABSTRACTED AND THEN C2H3CHO+H ARE F # Reaction 792 reaction('SC3H5OH + OH => C2H3CHO + H + H2O', [3.100000e+06, 2.0, -298.0]) # \AUTHOR: !\REF: TSANG 1991 !\COMMENT: # Reaction 793 reaction('SC3H5OH + H => C2H3CHO + H + H2', [1.730000e+05, 2.5, 2492.0]) # \AUTHOR: !\REF: TSANG 1991 !\COMMENT: # Reaction 794 reaction('SC3H5OH + O => C2H3CHO + H + OH', [1.750000e+12, 0.7, 5884.0]) # \AUTHOR: !\REF: TSANG 1991 !\COMMENT: # Reaction 795 reaction('SC3H5OH + HO2 => C2H3CHO + H + H2O2', [9.600000e+03, 2.6, 13900.0]) # \AUTHOR: !\REF: TSANG 1991 !\COMMENT: # Reaction 796 reaction('SC3H5OH + CH3 => C2H3CHO + H + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: TSANG 1991 !\COMMENT: # Reaction 797 reaction('SC3H5OH + CH3O2 => C2H3CHO + H + CH3O2H', [9.600000e+03, 2.6, 13900.0]) # \AUTHOR: !\REF: USE HO2 ABSTRACTION RATE CONSTANT !\COMMENT: # Reaction 798 reaction('SC3H5OH + CH3O => C2H3CHO + H + CH3OH', [8.300000e+10, 0.0, 2600.0]) # \AUTHOR: !\REF: LITERATURE SOURCE UNKNOWN !\COMMENT: USED SECONDARY ALKYL H RATE FOR N-ALKANE+CH3O, REDUCED EA BY DIFFERENCE BETWEEN BD # Reaction 799 reaction('SC3H5OH + HO2 <=> C2H5CHO + HO2', [1.490000e+05, 1.67, 6810.0]) # \AUTHOR: !\REF: DASILVA, BOZZELLI, CHEM. PHYS. LETT. 483 (2009) 2529. !\COMMENT: !\REF: FROM PROPANOL, MAN ET AL. CNF2013: # Reaction 800 reaction('SC3H5OH + HOCHO <=> C2H5CHO + HOCHO', [2.810000e-02, 3.286, -4509.0]) # \AUTHOR: !\REF: DASILVA, ANGEW. CHEM. 122 (2010) 76857687 !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \SC3H5OH # =========================================================================================================== # !============================================================================== # !\SUBSPECIES: \TQC3H5OHI # !============================================================================== # !______________________________________________________________________________ # !\REACTIONCLASS: \R+O2 \A \N \EA # !______________________________________________________________________________ # TQC3H5OHI+O2<=>TQC3H5OHIO2 5.05E+12 -0.1 -695.45 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: !\ ANALOGY TO O2+QOOH_2 # TQC3H5OHIO2<=>TQC3H5OHIQ-I 2.56E+12 -0.13 34360 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # TQC3H5OHIQ-I<=>HO2CHO+CH3CHO+OH 5.819E+05 2.40 22790 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # TQC3H5OHIQ-I<=>C3KET12+HO2 1.829E+10 0.790 15100 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # TQC3H5OHIO2<=>TQC3H5OHIQ-P 5.69E+08 7.80E-01 21850 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # TQC3H5OHIQ-P<=>C2H3COHOOH+HO2 1.83E+10 7.90E-01 15100 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # TQC3H5OHIQ-P<=>C2H3OOH+HOCHO+OH 5.38E+11 0.070 24800 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # TQC3H5OHIQ-P<=>COHOOHCY(COC)+OH 2.28E+08 1.29E+00 9890 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # TQC3H5OHIQ-P<=>OHCY(COCC)OOH+OH 4.58E+15 -1.08E+00 18440 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # C2H3COHOOH=>HOCHO+C2H3+OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # COHOOHCY(COC)=>HOCHO+CH2CHO+OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # OHCY(COCC)OOH=>HOCHO+CH2CHO+OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # TQC3H5OHIO2<=>TQC3H5OHTO2 2.956E+09 0.04 16350 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # TQC3H5OHTO2<=>OHCOCOOHCH3+OH 1.2E+10 0.35 15700 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # OHCOCOOHCH3=>CO+CH3CHO+2OH 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # IQC3H5OHPJ+O2<=>IQC3H5OHPJO2 9.35626E+11 0.1 -1072.98 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # IQC3H5OHPJO2<=>IQC3H5OTQ-I 4.13E+07 1.0 21070 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # IQC3H5OTQ-I=>OH+CH2O+HO2CH2CHO 1.20E+10 0.35 15700 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # HO2CH2CHO=>OH+CH2O+HCO 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # IQC3H5OHPJO2<=>IQC3H5OHQ-SJ 8.204E10 0.13 19470 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # IQC3H5OHQ-SJ<=>CHOCOHCH2OOH+OH 1.2E+10 0.35 15700 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # CHOCOHCH2OOH=>OH+CH2O+H+CHOCHO 1.59E+20 -1.5 42879.46 !\AUTHOR: !\ C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION !\COMMENT: # !============================================================================== # !\ENDSUBSPECIES: \TQC3H5OHI # !============================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 801 reaction('C3H5-A + C2H2 <=> CVCCVCCJ', [1.000000e+12, 0.0, 6883.4]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 802 reaction('C3H5-A + C2H3 => C5H6 + H + H', [1.600000e+35, -14.0, 61137.7]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: C3H6 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C3H4-A\C3H4-P # \MECHCOMMENTS: KPS, 22/07/2015 REACTION CH3CHCHO+H2<=>C2H5CHO+H MOVED FROM JOHN BUGLERS C5 MECHANISM TO THIS MECHANISM AS THIS IS FIRST # \MECHCOMMENTS: INSTANCE OF CH3CHCHO APPEARING IN MASTER MECHANISM. THE ABOVE CROSS REACTION DOES NOT MEAN THAT A C2H5CHO MECHANISM IS REQUIRED TO SIMULATE THE # \MECHCOMMENTS: PYROLYSIS OF C3H4-A/C3H4-P AS CH3CHCHO IS ONLY FORMED IN THE OXIDATION OF C3H4-A/C3H4-P DUE TO AN OH ADDITION REACTION # \MECHWARNINGS: THERE APPEAR TO BE SOME POORLY DOCUMENTED RATE CONSTANTS IN THE C3H2 AND AROMATIC GROWTH SUB-MODULES. THE C3H3 RECOMBINATION RATE CONSTANTS ARE A MESS. KPS 31/07/2015 # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 803 reaction('C2H + CH3 <=> C3H4-P', [8.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: # Reaction 804 pdep_arrhenius('C3H4-A <=> C3H4-P', [(1.0, 'atm'), 7.762000e+39, -7.8, 78446.0], [(10.0, 'atm'), 4.786000e+48, -10.0, 88685.0]) # \AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP # Reaction 805 pdep_arrhenius('CC3H4 <=> C3H4-P', [(0.0395, 'atm'), 2.512000e+50, -11.82, 50914.0], [(1.0, 'atm'), 1.230000e+37, -7.51, 45551.0], [(10.0, 'atm'), 1.660000e+37, -7.24, 48013.0]) # \AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP # Reaction 806 pdep_arrhenius('CC3H4 <=> C3H4-A', [(0.0395, 'atm'), 9.772000e+43, -9.97, 56007.0], [(1.0, 'atm'), 2.512000e+26, -4.56, 43922.0], [(10.0, 'atm'), 5.012000e+35, -6.87, 51298.0]) # \AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP # Reaction 807 pdep_arrhenius('C3H4-P <=> C3H3 + H', [(1.0, 'atm'), 6.480000e+30, -4.655, 93925.2], [(10.0, 'atm'), 1.210000e+25, -2.787, 92376.1]) # \AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP # Reaction 808 pdep_arrhenius('C3H4-A <=> C3H3 + H', [(1.0, 'atm'), 1.320000e+31, -4.749, 92079.5], [(10.0, 'atm'), 3.650000e+25, -2.95, 90624.9]) # \AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP # Reaction 809 pdep_arrhenius('C3H3 + H <=> CC3H4', [(0.0395, 'atm'), 8.913000e+112, -28.26, 83611.0], [(1.0, 'atm'), 1.072000e+21, -2.95, 2687.0], [(10.0, 'atm'), 3.236000e+18, -2.05, 2053.0]) # \AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_CAT_ISO \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 810 reaction('C3H4-P + C3H3 <=> C3H4-A + C3H3', [6.140000e+06, 1.74, 10450.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 811 reaction('C3H4-P + O2 <=> C3H3 + HO2', [3.000000e+13, 0.0, 42630.0]) # \AUTHOR: !\REF: WARNING: SOURCE UNKNOWN !\COMMENT: WARNING: NO REFERENCE IN BASEMECH2907_C7.INP # Reaction 812 reaction('C3H4-P + O <=> C3H3 + OH', [7.650000e+08, 1.5, 8600.0]) # \AUTHOR: !\REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST !\COMMENT: # Reaction 813 reaction('C3H4-P + H <=> C3H3 + H2', [3.572000e+04, 2.825, 4821.0]) # \AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S !\COMMENT: # Reaction 814 reaction('C3H4-P + OH <=> C3H3 + H2O', [4.940000e+06, 2.027, 1059.6]) # \AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S !\COMMENT: # Reaction 815 reaction('C3H4-P + HO2 <=> C3H3 + H2O2', [9.550000e-02, 4.17, 9632.8]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # Reaction 816 reaction('C3H4-P + CH3 <=> C3H3 + CH4', [1.800000e+12, 0.0, 7700.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 817 reaction('C3H4-P + CH3O2 <=> C3H3 + CH3O2H', [9.550000e-02, 4.17, 9632.8]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # Reaction 818 reaction('C3H4-P + C2H <=> C2H2 + C3H3', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 819 reaction('C3H4-P + C2H3 <=> C3H3 + C2H4', [1.000000e+12, 0.0, 7700.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # Reaction 820 reaction('C3H4-P + C3H5-A <=> C3H3 + C3H6', [3.000000e+12, 0.0, 7700.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # Reaction 821 reaction('C3H4-A + H <=> C3H3 + H2', [6.625000e+03, 3.095, 5522.0]) # \AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: # Reaction 822 reaction('C3H4-A + O2 <=> C3H3 + HO2', [4.000000e+13, 0.0, 41320.0]) # \AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: # Reaction 823 reaction('C3H4-A + OH <=> C3H3 + H2O', [1.482000e+05, 2.492, 1807.2]) # \AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S !\COMMENT: # Reaction 824 reaction('C3H4-A + CH3 <=> C3H3 + CH4', [1.300000e+12, 0.0, 7700.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 825 reaction('C3H4-A + HO2 <=> C3H3 + H2O2', [3.580000e-02, 4.17, 9632.8]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # Reaction 826 reaction('C3H4-A + CH3O2 <=> C3H3 + CH3O2H', [7.161000e-02, 4.17, 9632.8]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # Reaction 827 reaction('C3H4-A + C3H5-A <=> C3H3 + C3H6', [2.000000e+11, 0.0, 7700.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\H \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 828 pdep_arrhenius('C3H4-A + H <=> C3H4-P + H', [(0.001, 'atm'), 8.490000e+10, 0.89, 2503.0], [(0.039, 'atm'), 1.480000e+13, 0.26, 4103.0], [(1.0, 'atm'), 2.480000e+15, -0.33, 6436.0], [(10.0, 'atm'), 2.350000e+25, -3.23, 13165.0], [(100.0, 'atm'), 1.020000e+24, -2.67, 15552.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: # Reaction 829 pdep_arrhenius('C3H4-A + H <=> C3H4-P + H', [(0.001, 'atm'), 1.000000e-10, 0.0, 0.0], [(0.039, 'atm'), 1.000000e-10, 0.0, 0.0], [(1.0, 'atm'), 1.000000e-10, 0.0, 0.0], [(10.0, 'atm'), 1.790000e+07, 1.98, 4521.0], [(100.0, 'atm'), 4.630000e+04, 2.62, 4466.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE # Reaction 830 pdep_arrhenius('C3H4-A + H <=> C3H5-A', [(0.001, 'atm'), 2.210000e+61, -15.25, 20076.0], [(0.039, 'atm'), 1.240000e+52, -12.02, 17839.0], [(1.0, 'atm'), 4.670000e+51, -11.45, 21340.0], [(10.0, 'atm'), 3.750000e+48, -10.27, 22511.0], [(100.0, 'atm'), 4.230000e+43, -8.61, 22522.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE # Reaction 831 pdep_arrhenius('C3H4-A + H <=> C3H5-A', [(0.001, 'atm'), 2.800000e+38, -8.67, 8035.0], [(0.039, 'atm'), 9.330000e+36, -8.19, 7462.0], [(1.0, 'atm'), 3.320000e+30, -5.78, 6913.0], [(10.0, 'atm'), 2.290000e+26, -4.32, 6163.0], [(100.0, 'atm'), 4.380000e+21, -2.71, 5187.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE # Reaction 832 pdep_arrhenius('C3H4-A + H <=> C3H5-S', [(0.1, 'atm'), 1.100000e+30, -6.52, 15200.0], [(1.0, 'atm'), 5.400000e+29, -6.09, 16300.0], [(10.0, 'atm'), 2.600000e+31, -6.23, 18700.0], [(100.0, 'atm'), 3.200000e+31, -5.88, 21500.0]) # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: # Reaction 833 pdep_arrhenius('C3H4-A + H <=> C3H5-T', [(0.001, 'atm'), 6.440000e+102, -27.51, 51768.0], [(0.039, 'atm'), 1.550000e+53, -13.1, 14472.0], [(1.0, 'atm'), 1.900000e+53, -12.59, 16726.0], [(10.0, 'atm'), 7.950000e+51, -11.82, 18286.0], [(100.0, 'atm'), 4.210000e+52, -11.64, 22262.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE # Reaction 834 pdep_arrhenius('C3H4-A + H <=> C3H5-T', [(0.001, 'atm'), 1.100000e+54, -14.29, 10809.0], [(0.039, 'atm'), 9.880000e+44, -11.21, 8212.0], [(1.0, 'atm'), 2.810000e+40, -9.42, 7850.0], [(10.0, 'atm'), 2.600000e+35, -7.57, 7147.0], [(100.0, 'atm'), 9.880000e+29, -5.53, 6581.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. # Reaction 835 pdep_arrhenius('C3H4-A + H <=> CH3 + C2H2', [(0.001, 'atm'), 1.230000e+08, 1.53, 4737.0], [(0.039, 'atm'), 2.720000e+09, 1.2, 6834.0], [(1.0, 'atm'), 1.260000e+20, -1.83, 15003.0], [(10.0, 'atm'), 1.680000e+16, -0.6, 14754.0], [(100.0, 'atm'), 1.370000e+17, -0.79, 17603.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. # Reaction 836 pdep_arrhenius('C3H4-A + H <=> CH3 + C2H2', [(0.001, 'atm'), 1.000000e-10, 0.0, 0.0], [(0.039, 'atm'), 1.000000e-10, 0.0, 0.0], [(1.0, 'atm'), 1.230000e+04, 2.68, 6335.0], [(10.0, 'atm'), 3.310000e+08, 1.14, 8886.0], [(100.0, 'atm'), 1.280000e+06, 1.71, 9774.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. # Reaction 837 pdep_arrhenius('C3H4-P + H <=> C3H5-T', [(0.001, 'atm'), 8.850000e+51, -13.04, 12325.0], [(0.039, 'atm'), 3.170000e+52, -12.69, 14226.0], [(1.0, 'atm'), 2.870000e+53, -12.51, 16853.0], [(10.0, 'atm'), 9.510000e+51, -11.74, 18331.0], [(100.0, 'atm'), 4.510000e+52, -11.58, 22207.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. # Reaction 838 pdep_arrhenius('C3H4-P + H <=> C3H5-T', [(0.001, 'atm'), 1.970000e+46, -11.91, 7456.0], [(0.039, 'atm'), 2.590000e+45, -11.23, 8046.0], [(1.0, 'atm'), 6.930000e+39, -9.11, 7458.0], [(10.0, 'atm'), 6.800000e+34, -7.29, 6722.0], [(100.0, 'atm'), 5.650000e+29, -5.39, 6150.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. # Reaction 839 pdep_arrhenius('C3H4-P + H <=> C3H5-S', [(0.001, 'atm'), 1.000000e-10, 0.0, 0.0], [(0.039, 'atm'), 3.380000e+49, -12.75, 14072.0], [(1.0, 'atm'), 1.370000e+51, -12.55, 15428.0], [(10.0, 'atm'), 3.880000e+50, -11.9, 16915.0], [(100.0, 'atm'), 2.170000e+49, -11.1, 18746.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. # Reaction 840 pdep_arrhenius('C3H4-P + H <=> C3H5-S', [(0.001, 'atm'), 1.490000e+38, -10.11, 7458.0], [(0.039, 'atm'), 2.980000e+43, -11.43, 8736.0], [(1.0, 'atm'), 5.750000e+39, -9.51, 8772.0], [(10.0, 'atm'), 4.330000e+40, -9.6, 9401.0], [(100.0, 'atm'), 3.440000e+34, -7.36, 8558.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. # Reaction 841 pdep_arrhenius('C3H4-P + H <=> CH3 + C2H2', [(0.001, 'atm'), 2.440000e+10, 1.04, 3980.0], [(0.039, 'atm'), 3.890000e+10, 0.989, 4114.0], [(1.0, 'atm'), 3.460000e+12, 0.442, 5463.0], [(10.0, 'atm'), 1.720000e+14, -0.01, 7134.0], [(100.0, 'atm'), 1.900000e+15, -0.29, 8306.0]) # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. # Reaction 842 pdep_arrhenius('C3H4-P + H <=> C3H5-A', [(0.1, 'atm'), 1.100000e+60, -14.56, 28100.0], [(1.0, 'atm'), 4.910000e+60, -14.37, 31644.0], [(2.0, 'atm'), 3.040000e+60, -14.19, 32642.0], [(5.0, 'atm'), 9.020000e+59, -13.89, 33953.0], [(10.0, 'atm'), 2.200000e+59, -13.61, 34900.0], [(100.0, 'atm'), 1.600000e+55, -12.07, 37500.0]) # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: # Reaction 843 pdep_arrhenius('C3H5-A <=> C3H5-T', [(0.1, 'atm'), 3.900000e+59, -15.42, 75400.0], [(1.0, 'atm'), 7.060000e+56, -14.08, 75868.0], [(2.0, 'atm'), 4.800000e+55, -13.59, 75949.0], [(5.0, 'atm'), 4.860000e+53, -12.81, 75883.0], [(10.0, 'atm'), 6.400000e+51, -12.12, 75700.0], [(100.0, 'atm'), 2.800000e+43, -9.27, 74000.0]) # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING: # Reaction 844 pdep_arrhenius('C3H5-A <=> C3H5-S', [(0.1, 'atm'), 1.300000e+55, -14.53, 73800.0], [(1.0, 'atm'), 5.000000e+51, -13.02, 73300.0], [(10.0, 'atm'), 9.700000e+48, -11.73, 73700.0], [(100.0, 'atm'), 4.860000e+44, -9.84, 73400.0]) # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING: # Reaction 845 pdep_arrhenius('C2H2 + CH3 <=> C3H5-T', [(0.1, 'atm'), 6.800000e+20, -4.16, 18000.0], [(1.0, 'atm'), 4.990000e+22, -4.39, 18850.0], [(2.0, 'atm'), 6.000000e+23, -4.6, 19571.0], [(5.0, 'atm'), 7.310000e+25, -5.06, 21150.0], [(10.0, 'atm'), 9.300000e+27, -5.55, 22900.0], [(100.0, 'atm'), 3.800000e+36, -7.58, 31300.0]) # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING: # Reaction 846 pdep_arrhenius('C3H5-T <=> C3H5-S', [(0.1, 'atm'), 1.600000e+44, -12.16, 52200.0], [(1.0, 'atm'), 1.500000e+48, -12.71, 53900.0], [(10.0, 'atm'), 5.100000e+52, -13.37, 57200.0], [(100.0, 'atm'), 5.800000e+51, -12.43, 59200.0]) # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING: # Reaction 847 pdep_arrhenius('C2H2 + CH3 <=> C3H5-A', [(0.1, 'atm'), 8.200000e+53, -13.32, 33200.0], [(1.0, 'atm'), 2.680000e+53, -12.82, 35730.0], [(2.0, 'atm'), 3.640000e+52, -12.46, 36127.0], [(5.0, 'atm'), 1.040000e+51, -11.89, 36476.0], [(10.0, 'atm'), 4.400000e+49, -11.4, 36700.0], [(100.0, 'atm'), 3.800000e+44, -9.63, 37600.0]) # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: WARNING: # Reaction 848 pdep_arrhenius('CH3 + C2H2 <=> C3H5-S', [(0.001, 'atm'), 1.780000e+42, -10.4, 13647.0], [(0.039, 'atm'), 1.520000e+44, -10.73, 15256.0], [(1.0, 'atm'), 1.190000e+44, -10.19, 18728.0], [(10.0, 'atm'), 6.020000e+43, -9.74, 20561.0], [(100.0, 'atm'), 1.420000e+42, -8.91, 22235.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. # Reaction 849 pdep_arrhenius('CH3 + C2H2 <=> C3H5-S', [(0.001, 'atm'), 1.000000e-10, 0.0, 0.0], [(0.039, 'atm'), 1.000000e-10, 0.0, 0.0], [(1.0, 'atm'), 8.490000e+35, -8.43, 12356.0], [(10.0, 'atm'), 3.040000e+32, -7.01, 12357.0], [(100.0, 'atm'), 1.690000e+27, -5.07, 11690.0], options='duplicate') # \AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 94299438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\O \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 850 reaction('C3H4-P + O <=> HCCO + CH3', [7.300000e+12, 0.0, 2250.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 851 reaction('C3H4-P + O <=> C2H4 + CO', [1.000000e+13, 0.0, 2250.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 852 reaction('C3H4-P + O <=> C2H3 + HCO', [3.200000e+12, 0.0, 2010.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # Reaction 853 reaction('C3H4-A + O <=> C2H4 + CO', [2.000000e+07, 1.8, 1000.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 854 reaction('C3H4-A + O <=> C2H2 + CH2O', [3.000000e-03, 4.61, -4243.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\OH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 855 reaction('C3H4-A + OH <=> CH2CCH2OH', [1.110000e+12, 0.0, -304.0]) # \AUTHOR: !\REF: ESTIMATE ATKINSON 1984 C3 NUIG S.M.B !\COMMENT: # Reaction 856 reaction('C3H4-A + OH <=> SC3H4OH', [2.220000e+12, 0.0, -304.0]) # \AUTHOR: !\REF: ESTIMATE ATKINSON 1984 C3 NUIG S.M.B !\COMMENT: # Reaction 857 reaction('SC3H4OH <=> CH2CO + CH3', [9.240000e+10, 0.87, 30460.0]) # \AUTHOR: !\REF: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\COMMENT: # Reaction 858 reaction('C3H4-P + OH <=> PC3H4OH-2', [3.930000e+11, 0.0, 0.0]) # \AUTHOR: !\REF: ESTIMATES C3 NUIG S.M.B FROM ATKINSON 1982 AND 1984 !\COMMENT: # Reaction 859 reaction('C3H4-P + OH <=> SC3H4OH', [2.360000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: ESTIMATES C3 NUIG S.M.B FROM ATKINSON 1982 AND 1984 !\COMMENT: # Reaction 860 reaction('PC3H4OH-2 <=> CH3CHCHO', [3.560000e+10, 0.88, 23238.0]) # \AUTHOR: !\REF: MATHEU ET AL. IJCK, 2003, 35, 95--119 !\COMMENT: # CH3CHCHO<=>C2H3CHO+H 4.164E+012 -0.020 32410.0 !\AUTHOR: !\REF: PELUCCHI ECM 2013 !\COMMENT: # Reaction 861 pdep_arrhenius('CH3CHCHO <=> C2H3CHO + H', [(0.01, 'atm'), 1.740000e+50, -11.73, 52870.0], [(0.1, 'atm'), 1.130000e+47, -10.57, 50479.0], [(1.0, 'atm'), 2.940000e+43, -9.29, 48810.0], [(2.5, 'atm'), 1.160000e+42, -8.78, 48382.0], [(5.0, 'atm'), 9.480000e+40, -8.4, 48095.0], [(10.0, 'atm'), 7.190000e+39, -8.01, 47818.0], [(25.0, 'atm'), 2.130000e+38, -7.49, 47438.0], [(50.0, 'atm'), 1.420000e+37, -7.09, 47128.0]) # IC3H7<=>C3H6+H 1.0 1.0 1.0 # Reaction 862 reaction('CH3CHCHO <=> CH3CHCO + H', [8.328000e+12, -0.02, 32410.0]) # \AUTHOR: !\REF: PELUCCHI ECM 2013 !\COMMENT: # \MISC # Reaction 863 reaction('CH3CHCHO + H2 <=> C2H5CHO + H', [2.160000e+05, 2.38, 18990.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: THIS REACTION WAS MOVED FROM C5 MECHANISM WHEN MASTER MECHANISM WAS CONSTRUCTED. # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 864 reaction('C3H4-P + HO2 => C2H4 + CO + OH', [3.000000e+12, 0.0, 19000.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # Reaction 865 reaction('C3H4-A + HO2 => C2H4 + CO + OH', [1.000000e+11, 0.0, 14000.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # Reaction 866 reaction('C3H4-A + HO2 => CH2CO + CH2 + OH', [4.000000e+12, 0.0, 19000.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\CH2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 867 reaction('C3H4-A + C2H <=> C2H2 + C3H3', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \C3H3 # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 868 reaction('C3H3 + O <=> CH2O + C2H', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 869 reaction('C3H3 + HO2 => OH + CO + C2H3', [8.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 870 reaction('C3H3 + HCO <=> C3H4-A + CO', [2.500000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 871 reaction('C3H3 + HCO <=> C3H4-P + CO', [2.500000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 872 reaction('C2H5 + C2H <=> C3H3 + CH3', [1.810000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:Tsang, W.; Hampson, R.F., J. Phys. Chem. Ref. Data 15, 1087 (1986) !\COMMENT: # Reaction 873 reaction('C3H3 + O2 <=> CH2CO + HCO', [1.700000e+05, 1.7, 1500.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE # Reaction 874 reaction('C3H3 + CH <=> C4H3-N + H', [7.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: JAM !\COMMENT: WARNING: PRESUMABLY JAM STANDS FOR JAMES A. MILLER? # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 875 pdep_arrhenius('C3H3 + HO2 <=> C3H3O + OH', [(0.01, 'atm'), 1.020000e+13, -0.158, -1417.0], [(0.1, 'atm'), 4.980000e+14, -0.642, -349.1], [(1.0, 'atm'), 7.770000e+17, -1.52, 2379.2], [(10.0, 'atm'), 2.930000e+15, -0.684, 3615.3], [(100.0, 'atm'), 1.640000e+04, 2.74, 1144.4]) # \AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 !\COMMENT: # Reaction 876 pdep_arrhenius('C3H3 + HO2 <=> C3H3O2H', [(0.01, 'atm'), 1.910000e+31, -7.23, 1336.2], [(0.1, 'atm'), 6.310000e+42, -10.3, 5568.9], [(1.0, 'atm'), 1.030000e+45, -10.6, 7851.5], [(10.0, 'atm'), 2.790000e+37, -7.92, 6497.9], [(100.0, 'atm'), 4.730000e+25, -4.13, 2923.8]) # \AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 !\COMMENT: # Reaction 877 pdep_arrhenius('C3H3 + HO2 <=> C2HCHO + H2O', [(0.01, 'atm'), 1.090000e+00, 3.01, -3421.1], [(0.1, 'atm'), 6.350000e+01, 2.5, -2341.4], [(1.0, 'atm'), 6.050000e+05, 1.39, 595.1], [(10.0, 'atm'), 3.100000e+05, 1.59, 2677.6], [(100.0, 'atm'), 5.070000e-05, 4.59, 927.5]) # \AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 !\COMMENT: # Reaction 878 pdep_arrhenius('C3H3O2H <=> C2HCHO + H2O', [(0.01, 'atm'), 1.990000e+50, -12.7, 53531.9], [(0.1, 'atm'), 4.720000e+47, -11.5, 54360.9], [(1.0, 'atm'), 1.500000e+40, -8.84, 53179.2], [(10.0, 'atm'), 2.540000e+28, -5.0, 49919.4], [(100.0, 'atm'), 1.480000e+16, -1.12, 45949.3]) # \AUTHOR: !\REF: ANALOGY WITH C3H5-A+HO2 !\KINETICS FROM FRANKLIN C GOLDSMITH !\J. PHYS. CHEM. A, 2012, 116 (13), PP 33253346 !\COMMENT: # Reaction 879 pdep_arrhenius('C2H + CH2O <=> C3H3O', [(0.001, 'atm'), 5.925000e-04, 2.609, -4297.3], [(0.01, 'atm'), 5.688000e+06, -0.073, -1234.1], [(0.1, 'atm'), 5.390000e+13, -1.803, 1452.2], [(1.0, 'atm'), 8.733000e+15, -2.074, 2510.1], [(10.0, 'atm'), 5.305000e+19, -2.943, 4532.2], [(100.0, 'atm'), 3.779000e+21, -3.163, 6802.5]) # \AUTHOR: !\REF: !\COMMENT: # \C2HCHO # Reaction 880 reaction('C2HCHO <=> C2H2 + CO', [2.510000e+14, 0.0, 68000.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE # Reaction 881 reaction('C2H + HCO <=> C2HCHO', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_RECOMB\H \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 882 reaction('C3H3 + H <=> C3H2 + H2', [2.140000e+05, 2.52, 7453.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE # Reaction 883 pdep_arrhenius('C3H3 + H <=> C3H2(S) + H2', [(0.0395, 'atm'), 2.951000e+09, 1.28, 13474.0], [(1.0, 'atm'), 1.097000e+10, 1.13, 13929.0], [(10.0, 'atm'), 3.311000e+13, 0.195, 17579.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE # Reaction 884 pdep_arrhenius('C3H3 + H <=> H2CCC(S) + H2', [(0.0395, 'atm'), 2.692000e+09, 1.05, 5371.0], [(1.0, 'atm'), 2.884000e+13, -0.03, 9448.0], [(10.0, 'atm'), 1.000000e+18, -1.23, 15111.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE # Reaction 885 pdep_arrhenius('C3H3 + H <=> C3H2C + H2', [(0.0395, 'atm'), 1.072000e+07, 1.37, 15557.0], [(1.0, 'atm'), 1.349000e+07, 1.34, 15560.0], [(10.0, 'atm'), 7.244000e+09, 0.606, 18356.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE # Reaction 886 reaction('C3H2C + O2 <=> C2H2 + CO2', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_RECOMB\OH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 887 reaction('C3H3 + OH <=> C3H2 + H2O', [2.000000e+13, 0.0, 8000.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE # Reaction 888 reaction('C3H3 + OH <=> CH2O + C2H2', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE # Reaction 889 reaction('C3H3 + OH <=> C2H3 + HCO', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE # Reaction 890 reaction('C3H3 + OH <=> C2H4 + CO', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE # Reaction 891 reaction('C3H3 + OH <=> C3H2(S) + H2O', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE # Reaction 892 reaction('C3H3 + OH <=> H2CCC(S) + H2O', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE # =========================================================================================================== # \SUBSPECIES: \C3H2 # =========================================================================================================== # Reaction 893 three_body_reaction('C3H2(S) + M <=> C3H2 + M', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE # Reaction 894 reaction('C3H2(S) + H <=> H2CCC(S) + H', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE # Reaction 895 reaction('H2CCC(S) + O2 <=> CO2 + C2H2', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING: UNKNOWN SOURCE !\COMMENT: WARNING: UNKNOWN SOURCE # =========================================================================================================== # \ENDSUBSPECIES: \C3H2 # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 896 pdep_arrhenius('C3H3 + C3H3 <=> C6H5 + H', [(0.03947, 'atm'), 1.046700e+54, -11.88, 28757.0], [(1.0, 'atm'), 1.697500e+48, -9.977, 36755.0], [(10.0, 'atm'), 3.671200e+26, -3.879, 28963.0]) # \AUTHOR: !\REF: FROM MILLER, BUT SLIGHTLY DIFFERENT THAN IN PUBLISHED PAPER (WARNING: WHAT IS LITERATURE REFERENCE??) !\COMMENT: # Reaction 897 pdep_arrhenius('C3H3 + C3H3 <=> C6H6', [(0.03947, 'atm'), 1.640000e+66, -15.902, 27529.0], [(1.0, 'atm'), 3.160900e+55, -12.55, 22264.0], [(10.0, 'atm'), 3.888800e+50, -11.01, 20320.0]) # \AUTHOR: !\REF: FROM SCOTT SKEEN 2011 WHO GOT IT FROM MILLER: (SLIGHTLY DIFFERENT THAN IN MILLER AND KLIPPENSTEIN 2003 PUBLICATION) # Reaction 898 pdep_arrhenius('C3H3 + C3H3 <=> FULVENE', [(0.03947, 'atm'), 7.250000e+65, -16.015, 25035.0], [(1.0, 'atm'), 1.379800e+66, -15.66, 28260.0], [(10.0, 'atm'), 1.258400e+56, -12.61, 23515.0]) # \AUTHOR: !\REF: FROM SCOTT SKEEN 2011 WHO GOT IT FROM MILLER: (SLIGHTLY DIFFERENT THAN IN MILLER AND KLIPPENSTEIN 2003 PUBLICATION) # Reaction 899 reaction('C3H3 + C3H5-A => FULVENE + H + H', [3.260000e+29, -5.397, 3390.0]) # \AUTHOR: !\ JAM, YG, ET AL 2007 !\COMMENT: WARNING: WHAT IS ORIGINAL LITERATURE SOURCE? # Reaction 900 reaction('C3H3 + C3H4-A <=> C6H6 + H', [1.400000e+12, 0.0, 9990.4]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: WARNING: THIS IS A STRANGE REFERENCE-HAS HENRY WORKED ON AROMATIC CHEMISTRY? # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: C3H4-A/C3H4-P # ---------------------------------------------------------------------------------------------------------------------------------- # =========================================================================================================== # \SUBSPECIES: \CH3CHCO # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_LUMPED \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 901 reaction('CH3CHCO + OH <=> C2H5 + CO2', [1.730000e+12, 0.0, -1010.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: METHYL KETENE CHEMISTRY NOT DETAILED. # Reaction 902 reaction('CH3CHCO + OH <=> SC2H4OH + CO', [2.000000e+12, 0.0, -1010.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: METHYL KETENE CHEMISTRY NOT DETAILED. # Reaction 903 reaction('CH3CHCO + H <=> C2H5 + CO', [4.400000e+12, 0.0, 1459.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: METHYL KETENE CHEMISTRY NOT DETAILED. # Reaction 904 reaction('CH3CHCO + O <=> CH3CHO + CO', [3.200000e+12, 0.0, -437.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: METHYL KETENE CHEMISTRY NOT DETAILED. # =========================================================================================================== # \SUBSPECIES: \CH3CHCO # =========================================================================================================== # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \CH3COCH3 # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 905 pdep_arrhenius('CH3COCH3 <=> CH3CO + CH3', [(0.01, 'atm'), 2.050000e+58, -12.796, 100030.1], [(0.1, 'atm'), 3.300000e+51, -10.574, 98221.2], [(1.0, 'atm'), 1.310000e+42, -7.657, 94660.6], [(10.0, 'atm'), 2.160000e+33, -4.989, 90916.5], [(100.0, 'atm'), 9.400000e+28, -3.669, 89022.8]) # \AUTHOR: !\REF: SAXENA ET AL. PROCEEDINGS. 32 123-130 (2009) !\COMMENT: # Reaction 906 reaction('CH3COCH2 + H <=> CH3COCH3', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 907 reaction('CH3COCH3 + OH <=> CH3COCH2 + H2O', [1.250000e+05, 2.483, 445.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: WARNING: CORRECT REFERENCE? # Reaction 908 reaction('CH3COCH3 + H <=> CH3COCH2 + H2', [9.800000e+05, 2.43, 5160.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 909 reaction('CH3COCH3 + O <=> CH3COCH2 + OH', [5.130000e+11, 0.211, 4890.0]) # \AUTHOR: !\REF:FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\COMMENT: # Reaction 910 reaction('CH3COCH3 + CH3 <=> CH3COCH2 + CH4', [3.960000e+11, 0.0, 9784.0]) # \AUTHOR: !\REF:S. Pichon, Combustion and Flame (2009) 156(2) 494504. !\COMMENT: # Reaction 911 reaction('CH3COCH3 + CH3O <=> CH3COCH2 + CH3OH', [4.340000e+11, 0.0, 6460.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 912 reaction('CH3COCH3 + O2 <=> CH3COCH2 + HO2', [6.030000e+13, 0.0, 48500.0]) # \AUTHOR: !\REF:A-FACTOR BY ANALOGY WITH C2H6+O2 AND EA FROM DHRXN !\COMMENT: # Reaction 913 reaction('CH3COCH3 + HO2 <=> CH3COCH2 + H2O2', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO ETHANE !\COMMENT: WARNING: BAD ANALOGY? # Reaction 914 reaction('CH3COCH3 + CH3O2 <=> CH3COCH2 + CH3O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO ETHANE !\COMMENT: WARNING: BAD ANALOGY? # Reaction 915 reaction('CH3COCH3 + CH3COCH2O2 <=> CH3COCH2 + C3KET21', [1.000000e+11, 0.0, 5000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 916 reaction('CH3COCH2 + HO2 <=> CH3COCH2O + OH', [2.410000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 !\COMMENT: WARNING: DEFINITELY WRONG REFERENCE # Reaction 917 reaction('CH3COCH2 + CH3O2 <=> CH3COCH2O + CH3O', [1.205000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 !\COMMENT: WARNING: DEFINITELY WRONG REFERENCE # Reaction 918 reaction('CH3COCH2O <=> CH3CO + CH2O', [5.872000e+20, -2.4218, 10535.8]) # \AUTHOR: !\REF: A-FACTOR BY ANALOGY WITH C2H5+CH2O<=>NC3H7O AND EA FROM DHRXN AND IP., H. J. CURRAN, INT. J. CHEM. KINET. 38 (4) (2006) 250-275. # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 919 reaction('CH3COCH2 + O2 <=> CH3COCH2O2', [1.200000e+11, 0.0, -1100.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 920 reaction('CH2CO + CH3 <=> CH3COCH2', [1.760000e+04, 2.48, 6130.0]) # \AUTHOR: !\REF:WJP: BASED ON CH3+C2H4 ADDITION, CURRAN IJCK 2006 !\COMMENT: # Reaction 921 reaction('CH2O + CH3COCH2O2 <=> HCO + C3KET21', [1.288000e+11, 0.0, 9000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 922 reaction('HO2 + CH3COCH2O2 <=> C3KET21 + O2', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \CH3COCH3 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C2H3CHO # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 923 reaction('C2H3 + HCO <=> C2H3CHO', [1.810000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 924 reaction('C2H3CHO + H <=> C2H3CO + H2', [1.340000e+13, 0.0, 3300.0]) # \AUTHOR: !\REF:BASED ON CH3CHO+H !\COMMENT: # Reaction 925 reaction('C2H3CHO + O <=> C2H3CO + OH', [5.940000e+12, 0.0, 1868.0]) # \AUTHOR: !\REF:BASED ON CH3CHO+H !\COMMENT: # Reaction 926 reaction('C2H3CHO + OH <=> C2H3CO + H2O', [9.240000e+06, 1.5, -962.0]) # \AUTHOR: !\REF:TAYLOR ET AL. 1996 !\COMMENT: # Reaction 927 reaction('C2H3CHO + O2 <=> C2H3CO + HO2', [1.005000e+13, 0.0, 40700.0]) # \AUTHOR: !\REF:TAYLOR ET AL. 1996 !\COMMENT: # Reaction 928 reaction('C2H3CHO + HO2 <=> C2H3CO + H2O2', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: # Reaction 929 reaction('C2H3CHO + CH3 <=> C2H3CO + CH4', [2.608000e+06, 1.78, 5911.0]) # \AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: # Reaction 930 reaction('C2H3CHO + C2H3 <=> C2H3CO + C2H4', [1.740000e+12, 0.0, 8440.0]) # \AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE. !\COMMENT: # Reaction 931 reaction('C2H3CHO + CH3O <=> C2H3CO + CH3OH', [1.000000e+12, 0.0, 3300.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO+CH3O !\COMMENT: # Reaction 932 reaction('C2H3CHO + CH3O2 <=> C2H3CO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 933 reaction('C2H3 + CO <=> C2H3CO', [1.510000e+11, 0.0, 4810.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: WARNING: WOULD THIS BE BETTER DEFINED IN OTHER DIRECTION? # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: CH3COCH3 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C2H5CHO # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 934 reaction('C2H5 + HCO <=> C2H5CHO', [1.810000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 935 reaction('C2H5CHO + H <=> C2H5CO + H2', [4.000000e+13, 0.0, 4200.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO+H !\COMMENT: # Reaction 936 reaction('C2H5CHO + O <=> C2H5CO + OH', [5.000000e+12, 0.0, 1790.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO+O !\COMMENT: # Reaction 937 reaction('C2H5CHO + OH <=> C2H5CO + H2O', [2.690000e+10, 0.76, -340.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 938 reaction('C2H5CHO + CH3 <=> C2H5CO + CH4', [2.608000e+06, 1.78, 5911.0]) # \AUTHOR: !\REF:FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\COMMENT: # Reaction 939 reaction('C2H5CHO + HO2 <=> C2H5CO + H2O2', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO+HO2 !\COMMENT: # Reaction 940 reaction('C2H5CHO + CH3O <=> C2H5CO + CH3OH', [1.000000e+12, 0.0, 3300.0]) # \AUTHOR: !\REF: ANALOGY WITH CH3CHO+CH3O !\COMMENT: # Reaction 941 reaction('C2H5CHO + CH3O2 <=> C2H5CO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO+HO2 !\COMMENT: # Reaction 942 reaction('C2H5CHO + C2H5 <=> C2H5CO + C2H6', [1.000000e+12, 0.0, 8000.0]) # \AUTHOR: !\REF:ACETALDEHYDE ANALOG !\COMMENT: # Reaction 943 reaction('C2H5CHO + C2H5O <=> C2H5CO + C2H5OH', [6.026000e+11, 0.0, 3300.0]) # \AUTHOR: !\REF:ACETALDEHYDE ANALOG !\COMMENT: # Reaction 944 reaction('C2H5CHO + C2H5O2 <=> C2H5CO + C2H5O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: # Reaction 945 reaction('C2H5CHO + O2 <=> C2H5CO + HO2', [1.005000e+13, 0.0, 40700.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 946 reaction('C2H5CHO + CH3CO3 <=> C2H5CO + CH3CO3H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: # Reaction 947 reaction('C2H5CHO + C2H3 <=> C2H5CO + C2H4', [1.700000e+12, 0.0, 8440.0]) # \AUTHOR: !\REF: ANALOGY WITH ACETALDEHYDE !\COMMENT: # Reaction 948 reaction('C2H5CHO + NC3H7 <=> C2H5CO + C3H8', [1.700000e+12, 0.0, 8440.0]) # \AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: # Reaction 949 reaction('C2H5CHO + IC3H7 <=> C2H5CO + C3H8', [1.700000e+12, 0.0, 8440.0]) # \AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: # Reaction 950 reaction('C2H5CHO + C3H5-A <=> C2H5CO + C3H6', [1.700000e+12, 0.0, 8440.0]) # \AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 951 reaction('C2H5 + CO <=> C2H5CO', [1.510000e+11, 0.0, 4810.0]) # \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !\COMMENT: WARNING: WOULD THIS BE BETTER DEFINED IN OTHER DIRECTION? # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: C2H5CHO # ---------------------------------------------------------------------------------------------------------------------------------- # \END_KINETICS_MODULE: \C3 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \KINETICS_MODULE: \C4 # \MODCOMMENTS: THERE IS LOTS OF CROSSOVER BETWEEN C4H7/C4H9 RADICALS AND THEIR RO2/RO PRODUCTS. A FULL C4 MECHANISM IS LIKELY REQUIRED AT ALL TIMES IF SIMULATING ANY OF THE ALKANE/ALKENE ISOMERS # \MODWARNINGS: KPS, 22/07/2015 REATIONS OF C4H7O12-4\C4H7O13-4\C4H7O23-1 FROM KUIWENS "OTHER DECOMPOSITIONS" IN C6/C7 MECHANISM HAVE BEEN MOVED TO THE \C4_CYC_ETH PART OF THIS MECAHNISM. KUIWEN AND I NEED TO TALK ABOUT THIS # \MODSUBMECHS: # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C4H10 # \MECHCOMMENTS: # \MECHWARNINGS: SOMEONE HAS UPDATED PC4H9 AND SC4H9 THERMAL DECOMPOSITIONS SINCE MECHANISM ASSEMBLY BEGAN. THIS ALTERATION MUST BE ADDRESSED BEFORE MECHANISM IS FINALISED. KPS 31/07/2015 # \MECHWARNINGS: SOMEONE HAS REMOVED THE REACTIONS C4H8OOH1-2<=>C4H8-1+HO2 C4H8OOH2-1<=>C4H8-1+HO2 C4H8OOH2-3<=>C4H8-2+HO2 OUT OF BASEMECH2907 MUST BE ADDRESSED BEFORE FINALISATION # \MECHWARNINGS: COMMENTS ON RATE CONSTANTS IN USE IN C4 LTC ARE NOT VERY DETAILED. CAN WE IMPROVE UPON THIS? # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 952 falloff_reaction('C4H10 (+ M) <=> C2H5 + C2H5 (+ M)', kf=[1.355000e+37, -6.036, 92929.0], kf0=[4.720000e+18, 0.0, 49578.0], falloff=Troe(A=0.07998, T3=1e-20, T1=32430.0, T2=4858.0)) # \AUTHOR: !\REF:BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # Reaction 953 falloff_reaction('C4H10 (+ M) <=> NC3H7 + CH3 (+ M)', kf=[6.600000e+52, -10.626, 100330.0], kf0=[5.340000e+17, 0.0, 42959.0], falloff=Troe(A=0.09502, T3=1e-20, T1=5348.0, T2=4326.0)) # \AUTHOR: !\REF:BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # Reaction 954 pdep_arrhenius('C4H10 <=> PC4H9 + H', [(0.01, 'atm'), 4.450000e+90, -21.91, 140564.0], [(0.1, 'atm'), 4.630000e+76, -17.64, 134669.0], [(1.0, 'atm'), 4.940000e+58, -12.32, 125435.0], [(10.0, 'atm'), 4.800000e+40, -7.06, 115302.0], [(100.0, 'atm'), 1.490000e+27, -3.15, 107323.0]) # \AUTHOR: !\REF:ESTIMATE FROM RECOMBINATION (1E14 0 0) !\COMMENT: WARNING: WHAT IS SOURCE OF P-DEPENDENCE? # Reaction 955 pdep_arrhenius('C4H10 <=> SC4H9 + H', [(0.01, 'atm'), 3.100000e+88, -21.24, 136355.0], [(0.1, 'atm'), 4.340000e+73, -16.76, 129590.0], [(1.0, 'atm'), 7.390000e+55, -11.52, 120199.0], [(10.0, 'atm'), 8.520000e+38, -6.58, 110556.0], [(100.0, 'atm'), 5.400000e+26, -3.05, 103313.0]) # \AUTHOR: !\REF:ESTIMATE FROM RECOMBINATION (1E14 0 0) !\COMMENT: WARNING: WHAT IS SOURCE OF P-DEPENDENCE? # \WARNING: THESE REACTIONS CHANGED WHEN ASSEMBLING MASTER MECHANISM. ABOVE P-DEPENDENT RATE CONSTANTS NOW IN BASMECH2907_C7.INP. CLARIFY WITH KZ # \WARNING:PC4H9+H<=>C4H10 3.610E+013 0.000 0.0 # \WARNING:SC4H9+H<=>C4H10 3.610E+013 0.000 0.0 # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_H_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 956 reaction('C4H10 + H <=> PC4H9 + H2', [3.490000e+05, 2.69, 6450.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: # Reaction 957 reaction('C4H10 + O2 <=> PC4H9 + HO2', [6.000000e+13, 0.0, 52340.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\COMMENT: WARNING: SOURCE IS UNCLEAR # Reaction 958 reaction('C4H10 + O <=> PC4H9 + OH', [1.130000e+14, 0.0, 7850.0]) # \AUTHOR: !\REF:MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705 (1983) !\COMMENT: # Reaction 959 reaction('C4H10 + OH <=> PC4H9 + H2O', [1.054000e+10, 0.97, 1586.0]) # \AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 19491955 !\COMMENT: # Reaction 960 reaction('C4H10 + HO2 <=> PC4H9 + H2O2', [4.080000e+01, 3.59, 17160.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: # Reaction 961 reaction('C4H10 + CH3 <=> PC4H9 + CH4', [9.040000e-01, 3.65, 7154.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: # Reaction 962 reaction('C4H10 + CH3O <=> PC4H9 + CH3OH', [3.000000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF:DRYER ESTIMATE !\COMMENT: # Reaction 963 reaction('C4H10 + CH3O2 <=> PC4H9 + CH3O2H', [1.386000e+00, 3.97, 18280.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., !\COMMENT: SCALED AS PER CARSTENSEN ET AL # Reaction 964 reaction('C4H10 + O2CHO <=> PC4H9 + HO2CHO', [1.680000e+13, 0.0, 20440.0]) # \AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H !\COMMENT: # Reaction 965 reaction('C4H10 + C2H5 <=> PC4H9 + C2H6', [1.580000e+11, 0.0, 12300.0]) # \AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT: # Reaction 966 reaction('C4H10 + C2H3 <=> PC4H9 + C2H4', [1.000000e+12, 0.0, 18000.0]) # \AUTHOR: !\REF:SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174 (1978) !\COMMENT: # Reaction 967 reaction('C4H10 + C2H5O <=> PC4H9 + C2H5OH', [3.000000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF:ANOLOGY TO CH3O !\COMMENT: # Reaction 968 reaction('C4H10 + C2H5O2 <=> PC4H9 + C2H5O2H', [4.080000e+01, 3.59, 17160.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., !\COMMENT: SCALED AS PER CARSTENSEN ET AL # Reaction 969 reaction('C4H10 + CH3CO3 <=> PC4H9 + CH3CO3H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 970 reaction('C4H10 + C3H5-A <=> PC4H9 + C3H6', [7.940000e+11, 0.0, 20500.0]) # \AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT: # Reaction 971 reaction('C4H10 + NC3H7O2 <=> PC4H9 + NC3H7O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 972 reaction('C4H10 + IC3H7O2 <=> PC4H9 + IC3H7O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 973 reaction('C4H10 + PC4H9 <=> SC4H9 + C4H10', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF: WESTBROOK AND PITZ ESTIMATE (1983) !\COMMENT: # Reaction 974 reaction('C4H10 + PC4H9O2 <=> PC4H9 + PC4H9O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 975 reaction('C4H10 + SC4H9O2 <=> PC4H9 + SC4H9O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 976 reaction('C4H10 + IC4H9O2 <=> PC4H9 + IC4H9O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 977 reaction('C4H10 + TC4H9O2 <=> PC4H9 + TC4H9O2H', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 978 reaction('C4H10 + H <=> SC4H9 + H2', [2.600000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: # Reaction 979 reaction('C4H10 + O2 <=> SC4H9 + HO2', [4.000000e+13, 0.0, 49800.0]) # \AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) !\COMMENT: # Reaction 980 reaction('C4H10 + O <=> SC4H9 + OH', [5.620000e+13, 0.0, 5200.0]) # \AUTHOR: !\REF:MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705 (1983) !\COMMENT: # Reaction 981 reaction('C4H10 + OH <=> SC4H9 + H2O', [9.340000e+07, 1.61, -35.0]) # \AUTHOR: !\REF: Droege, A. T. and Tully, F. P.: Hydrogen-atom abstraction from alkanes by OH. 3. Propane, J. Phys. Chem., 90, 19491955 !\COMMENT: # Reaction 982 reaction('C4H10 + HO2 <=> SC4H9 + H2O2', [1.264000e+02, 3.37, 13720.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: # Reaction 983 reaction('C4H10 + CH3 <=> SC4H9 + CH4', [3.020000e+00, 3.46, 5481.0]) # \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: # Reaction 984 reaction('C4H10 + CH3O <=> SC4H9 + CH3OH', [6.000000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF:DRYER ESTIMATE !\COMMENT: # Reaction 985 reaction('C4H10 + CH3O2 <=> SC4H9 + CH3O2H', [2.037000e+01, 3.58, 14810.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054., !\COMMENT: SCALED AS PER CARSTENSEN ET AL # Reaction 986 reaction('C4H10 + O2CHO <=> SC4H9 + HO2CHO', [1.120000e+13, 0.0, 17690.0]) # \AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H !\COMMENT: # Reaction 987 reaction('C4H10 + C2H5 <=> SC4H9 + C2H6', [1.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT: # Reaction 988 reaction('C4H10 + C2H3 <=> SC4H9 + C2H4', [8.000000e+11, 0.0, 16800.0]) # \AUTHOR: !\REF:SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174 (1978) !\COMMENT: # Reaction 989 reaction('C4H10 + C2H5O <=> SC4H9 + C2H5OH', [6.000000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF:ANOLOGY TO CH3O !\COMMENT: # Reaction 990 reaction('C4H10 + C2H5O2 <=> SC4H9 + C2H5O2H', [1.264000e+02, 3.37, 13720.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: # Reaction 991 reaction('C4H10 + CH3CO3 <=> SC4H9 + CH3CO3H', [1.120000e+13, 0.0, 17700.0]) # \AUTHOR: !\REF:!\WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE AUGUST 1988 !\COMMENT: # Reaction 992 reaction('C4H10 + C3H5-A <=> SC4H9 + C3H6', [3.160000e+11, 0.0, 16400.0]) # \AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !\COMMENT: # Reaction 993 reaction('C4H10 + NC3H7O2 <=> SC4H9 + NC3H7O2H', [1.120000e+13, 0.0, 17700.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 994 reaction('C4H10 + IC3H7O2 <=> SC4H9 + IC3H7O2H', [1.120000e+13, 0.0, 17700.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 995 reaction('C4H10 + PC4H9O2 <=> SC4H9 + PC4H9O2H', [1.120000e+13, 0.0, 17700.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 996 reaction('C4H10 + SC4H9O2 <=> SC4H9 + SC4H9O2H', [1.120000e+13, 0.0, 17700.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 997 reaction('C4H10 + IC4H9O2 <=> SC4H9 + IC4H9O2H', [1.120000e+13, 0.0, 17700.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 998 reaction('C4H10 + TC4H9O2 <=> SC4H9 + TC4H9O2H', [1.120000e+13, 0.0, 17700.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 999 reaction('PC4H9 + HO2 <=> PC4H9O + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1000 reaction('CH3O2 + PC4H9 <=> CH3O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1001 reaction('SC4H9 + HO2 <=> SC4H9O + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1002 reaction('SC4H9 + CH3O2 <=> CH3O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1003 reaction('C2H5 + CH3CHO <=> SC4H9O', [3.330000e+10, 0.0, 6397.0]) # \AUTHOR: !\REF:Henry J. Curran International Journal of Chemical Kinetics (2006) 38: 250275. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R+O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1004 reaction('PC4H9 + O2 <=> C4H8-1 + HO2', [8.370000e-01, 3.59, 11960.0]) # \AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT: # Reaction 1005 reaction('PC4H9 + O2 <=> PC4H9O2', [6.865000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:Miyoshi !\COMMENT: # Reaction 1006 reaction('SC4H9 + O2 <=> C4H8-1 + HO2', [5.350000e-01, 3.71, 9322.0]) # \AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT: # Reaction 1007 reaction('SC4H9 + O2 <=> C4H8-2 + HO2', [1.070000e+00, 3.71, 9322.0]) # \AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT: # Reaction 1008 reaction('SC4H9 + O2 <=> SC4H9O2', [3.487000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:Miyoshi !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \PC4H9O2 # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1009 reaction('PC4H9O2 + H2 <=> PC4H9O2H + H', [3.010000e+13, 0.0, 26030.0]) # \AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: # Reaction 1010 reaction('PC4H9O2 + HO2 <=> PC4H9O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !\COMMENT: # Reaction 1011 reaction('PC4H9O2 + H2O2 <=> PC4H9O2H + HO2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF:ANALOGY TO H2O2+CH3O2<=>HO2+CH3O2H !\COMMENT: # Reaction 1012 reaction('PC4H9O2 + CH4 <=> PC4H9O2H + CH3', [1.120000e+13, 0.0, 24640.0]) # \AUTHOR: !\REF:ANALOGY TO CH4+HO2 !\COMMENT: # Reaction 1013 reaction('PC4H9O2 + CH3OH <=> PC4H9O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) # \AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 !\COMMENT: # Reaction 1014 reaction('PC4H9O2 + CH2O <=> PC4H9O2H + HCO', [5.600000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT: # Reaction 1015 reaction('PC4H9O2 + C2H6 <=> PC4H9O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1016 reaction('PC4H9O2 + CH3CHO <=> PC4H9O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: # Reaction 1017 reaction('PC4H9O2 + C2H4 <=> PC4H9O2H + C2H3', [1.130000e+13, 0.0, 30430.0]) # \AUTHOR: !\REF:ANALOGY TO C2H4+HO2 !\COMMENT: # Reaction 1018 reaction('PC4H9O2 + C3H6 <=> PC4H9O2H + C3H5-A', [5.350000e-02, 4.207, 13288.1]) # \AUTHOR: !\REF:ANALOGY TO C3H6+HO2 !\COMMENT: # Reaction 1019 reaction('PC4H9O2 + C2H5CHO <=> PC4H9O2H + C2H5CO', [2.000000e+11, 0.0, 9500.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1020 reaction('PC4H9O2 + C2H3CHO <=> PC4H9O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: # Reaction 1021 reaction('PC4H9O2 + C3H8 <=> PC4H9O2H + NC3H7', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 1022 reaction('PC4H9O2 + C3H8 <=> PC4H9O2H + IC3H7', [2.000000e+12, 0.0, 17000.0]) # \AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1023 reaction('PC4H9O2 + CH3 <=> PC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1024 reaction('PC4H9O2 + C2H5 <=> PC4H9O + C2H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1025 reaction('PC4H9O2 + IC3H7 <=> PC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1026 reaction('PC4H9O2 + NC3H7 <=> PC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1027 reaction('PC4H9O2 + C3H5-A <=> PC4H9O + C3H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1028 reaction('PC4H9O2 + PC4H9 <=> PC4H9O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1029 reaction('PC4H9O2 + SC4H9 <=> PC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1030 reaction('PC4H9O2 + C4H71-3 <=> PC4H9O + C4H71-O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \KHP_DECOMP \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1031 reaction('PC4H9O2H <=> PC4H9O + OH', [1.500000e+16, 0.0, 42500.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1032 reaction('PC4H9O2 + CH3O2 => PC4H9O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED # Reaction 1033 reaction('PC4H9O2 + CH3CO3 => PC4H9O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED # Reaction 1034 reaction('PC4H9O2 + C2H5O2 => PC4H9O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED # Reaction 1035 reaction('PC4H9O2 + NC3H7O2 => PC4H9O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED # Reaction 1036 reaction('PC4H9O2 + IC3H7O2 => PC4H9O + IC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED # Reaction 1037 reaction('PC4H9O2 + PC4H9O2 => PC4H9O + PC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED # Reaction 1038 reaction('PC4H9O2 + SC4H9O2 => PC4H9O + SC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO CLEAR REFERENCE PROVIDED # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2_QOOH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1039 reaction('PC4H9O2 <=> C4H8OOH1-2', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 2.005E+008 1.100 30100.0 # Reaction 1040 reaction('PC4H9O2 <=> C4H8OOH1-3', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 6.798E+006 1.300 18200.0 # Reaction 1041 reaction('PC4H9O2 <=> C4H8OOH1-4', [1.233000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 4.111E+005 1.500 20000.0 # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1042 reaction('PC4H9O2 <=> C4H8-1 + HO2', [1.258000e+08, 1.38, 28900.0]) # \AUTHOR: !\REF:Villano !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \SC4H9O2 # =========================================================================================================== # Reaction 1043 reaction('IC3H7O2 + PC4H9 <=> IC3H7O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1044 reaction('NC3H7O2 + PC4H9 <=> NC3H7O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1045 reaction('SC4H9O2 + PC4H9 <=> SC4H9O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1046 reaction('IC3H7O2 + SC4H9 <=> IC3H7O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1047 reaction('NC3H7O2 + SC4H9 <=> NC3H7O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1048 reaction('SC4H9O2 + H2 <=> SC4H9O2H + H', [3.010000e+13, 0.0, 26030.0]) # \AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: # Reaction 1049 reaction('SC4H9O2 + HO2 <=> SC4H9O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1050 reaction('SC4H9O2 + CH2O <=> SC4H9O2H + HCO', [5.600000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT: # Reaction 1051 reaction('SC4H9O2 + CH3CHO <=> SC4H9O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:ANALOGY TO CH2O+HO2 !\COMMENT: # Reaction 1052 reaction('SC4H9O2 + C2H6 <=> SC4H9O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1053 reaction('SC4H9O2 + C2H5CHO <=> SC4H9O2H + C2H5CO', [2.000000e+11, 0.0, 9500.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1054 reaction('SC4H9O2 + C3H6 <=> SC4H9O2H + C3H5-A', [5.350000e-02, 4.207, 13288.1]) # \AUTHOR: !\REF:ANALOGY TO C3H6+HO2 !\COMMENT: # Reaction 1055 reaction('SC4H9O2 + C2H4 <=> SC4H9O2H + C2H3', [1.130000e+13, 0.0, 30430.0]) # \AUTHOR: !\REF:ANALOGY TO C2H4+HO2 !\COMMENT: # Reaction 1056 reaction('SC4H9O2 + CH3OH <=> SC4H9O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) # \AUTHOR: !\REF:ANALOGY TO CH3OH+HO2 !\COMMENT: # Reaction 1057 reaction('SC4H9O2 + C2H3CHO <=> SC4H9O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: # Reaction 1058 reaction('SC4H9O2 + CH4 <=> SC4H9O2H + CH3', [1.120000e+13, 0.0, 24640.0]) # \AUTHOR: !\REF:ANALOGY TO CH4+HO2 !\COMMENT: # Reaction 1059 reaction('SC4H9O2 + H2O2 <=> SC4H9O2H + HO2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF:ANALOGY TO H2O2+CH3O2<=>HO2+CH3O2H !\COMMENT: # Reaction 1060 reaction('SC4H9O2 + C3H8 <=> SC4H9O2H + NC3H7', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 1061 reaction('SC4H9O2 + C3H8 <=> SC4H9O2H + IC3H7', [2.000000e+12, 0.0, 17000.0]) # \AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1062 reaction('SC4H9O2 + CH3O2 => SC4H9O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1063 reaction('SC4H9O2 + CH3CO3 => SC4H9O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1064 reaction('SC4H9O2 + NC3H7O2 => SC4H9O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1065 reaction('SC4H9O2 + IC3H7O2 => SC4H9O + IC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1066 reaction('SC4H9O2 + SC4H9O2 => SC4H9O + SC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1067 reaction('SC4H9O2 + C2H5O2 => SC4H9O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1068 reaction('SC4H9O2 + CH3 <=> SC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1069 reaction('SC4H9O2 + C2H5 <=> SC4H9O + C2H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1070 reaction('SC4H9O2 + IC3H7 <=> SC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1071 reaction('SC4H9O2 + NC3H7 <=> SC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1072 reaction('SC4H9O2 + SC4H9 <=> SC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1073 reaction('SC4H9O2 + C3H5-A <=> SC4H9O + C3H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1074 reaction('SC4H9O2 + C4H71-3 <=> SC4H9O + C4H71-O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \KHP_DECOMP \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1075 reaction('SC4H9O + OH <=> SC4H9O2H', [1.000000e+15, -0.8, 0.0]) # \AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2+QOOH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1076 reaction('SC4H9O2 <=> C4H8OOH2-1', [1.458000e+09, 1.1, 33500.0]) # \AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 4.862E+008 1.100 33500.0 # Reaction 1077 reaction('SC4H9O2 <=> C4H8OOH2-3', [1.716000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 8.580E+008 0.900 29500.0 # Reaction 1078 reaction('SC4H9O2 <=> C4H8OOH2-4', [1.439000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF:Sharma !\COMMENT: A factor revalued 20140425 KWZ 4.795E+006 1.400 20800.0 # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2+ALKENE_HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1079 reaction('SC4H9O2 <=> C4H8-1 + HO2', [5.130000e+09, 1.0, 30400.0]) # \AUTHOR: !\REF:Villano !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \QOOH_ALKENE_HO2 \A \N \EA # ___________________________________________________________________________________________________________ # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \QOOH_CYC_ETH_OH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1080 reaction('C4H8OOH1-2 <=> C4H8O1-2 + OH', [1.710000e+09, 1.06, 10900.0]) # \AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: # Reaction 1081 reaction('C4H8OOH1-3 <=> C4H8O1-3 + OH', [2.590000e+09, 0.69, 16000.0]) # \AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: # Reaction 1082 reaction('C4H8OOH1-4 <=> C4H8O1-4 + OH', [1.720000e+08, 0.76, 11100.0]) # \AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: # Reaction 1083 reaction('C4H8OOH2-4 <=> C4H8O1-3 + OH', [2.440000e+09, 0.78, 18000.0]) # \AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \C4_CYC_ETH # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \LUMPED_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1084 reaction('C4H8O1-2 + H => CH2O + C3H5-A + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1085 reaction('C4H8O1-2 + O => CH2O + C3H5-A + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1086 reaction('C4H8O1-2 + OH => CH2O + C3H5-A + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1087 reaction('C4H8O1-2 + HO2 => CH2O + C3H5-A + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1088 reaction('C4H8O1-2 + CH3 => CH2O + C3H5-A + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1089 reaction('C4H8O1-2 + CH3O2 => CH2O + C3H5-A + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1090 reaction('C4H8O1-3 + H => CH2O + C3H5-A + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1091 reaction('C4H8O1-3 + O => CH2O + C3H5-A + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1092 reaction('C4H8O1-3 + OH => CH2O + C3H5-A + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1093 reaction('C4H8O1-3 + HO2 => CH2O + C3H5-A + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1094 reaction('C4H8O1-3 + CH3 => CH2O + C3H5-A + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1095 reaction('C4H8O1-3 + CH3O2 => CH2O + C3H5-A + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1096 reaction('C4H8O1-4 + H => CH2O + C3H5-A + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1097 reaction('C4H8O1-4 + O => CH2O + C3H5-A + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1098 reaction('C4H8O1-4 + OH => CH2O + C3H5-A + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1099 reaction('C4H8O1-4 + HO2 => CH2O + C3H5-A + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1100 reaction('C4H8O1-4 + CH3 => CH2O + C3H5-A + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1101 reaction('C4H8O1-4 + CH3O2 => CH2O + C3H5-A + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1102 reaction('C4H8O2-3 + H => CH2O + C3H5-A + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1103 reaction('C4H8O2-3 + OH => CH2O + C3H5-A + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1104 reaction('C4H8O2-3 + O => CH2O + C3H5-A + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1105 reaction('C4H8O2-3 + HO2 => CH2O + C3H5-A + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1106 reaction('C4H8O2-3 + CH3O2 => CH2O + C3H5-A + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1107 reaction('C4H8O2-3 + CH3 => CH2O + C3H5-A + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \C4_CYC_ETH # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \QOOH_DECOMP \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1108 reaction('C4H8OOH1-3 => OH + CH2O + C3H6', [1.230000e+09, 1.3, 24900.0]) # \AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: # Reaction 1109 reaction('C4H8OOH2-4 => OH + CH3CHO + C2H4', [3.080000e+08, 1.5, 23500.0]) # \AUTHOR: !\REF:Villano (From Kuiwen's Mech) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \QOOH+O2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1110 reaction('C4H8OOH1-2 + O2 <=> C4H8OOH1-2O2', [1.744000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1111 reaction('C4H8OOH1-3 + O2 <=> C4H8OOH1-3O2', [1.744000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1112 reaction('C4H8OOH1-4 + O2 <=> C4H8OOH1-4O2', [3.433000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1113 reaction('C4H8OOH2-1 + O2 <=> C4H8OOH2-1O2', [3.433000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1114 reaction('C4H8OOH2-3 + O2 <=> C4H8OOH2-3O2', [1.744000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1115 reaction('C4H8OOH2-4 + O2 <=> C4H8OOH2-4O2', [3.433000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \O2QOOH_ALKENEKHP_HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1116 reaction('C4H8OOH1-2O2 <=> C4H72-1OOH + HO2', [2.540000e+10, 0.804, 30098.5]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1117 reaction('C4H8OOH1-3O2 <=> C4H71-4OOH + HO2', [5.130000e+09, 1.0, 30400.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1118 reaction('C4H8OOH1-3O2 <=> C4H72-1OOH + HO2', [2.540000e+10, 0.804, 30098.5]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1119 reaction('C4H8OOH1-4O2 <=> C4H71-4OOH + HO2', [1.440000e+07, 1.38, 28900.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1120 reaction('C4H8OOH2-3O2 <=> C4H71-3OOH + HO2', [5.130000e+09, 1.0, 30400.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1121 reaction('C4H8OOH2-4O2 <=> C4H71-3OOH + HO2', [1.440000e+07, 1.38, 28900.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \O2QOOH_POOH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1122 reaction('C4H8OOH1-2O2 <=> C4H71-3,4OOH', [1.440000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1123 reaction('C4H8OOH1-2O2 <=> C4H72-3,4OOH', [1.720000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1124 reaction('C4H8OOH1-2O2 <=> NC4KET12 + OH', [2.440000e+07, 1.6, 27900.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1125 reaction('C4H8OOH1-3O2 <=> C4H71-2,4OOH', [1.460000e+09, 1.1, 33500.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1126 reaction('C4H8OOH1-3O2 <=> C4H72-1,3OOH', [1.720000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1127 reaction('C4H8OOH1-3O2 <=> NC4KET13 + OH', [1.090000e+04, 2.4, 19900.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1128 reaction('C4H8OOH1-4O2 <=> C4H72-1,4OOH', [1.360000e+07, 1.3, 18200.0], options='duplicate') # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1129 reaction('C4H8OOH1-4O2 <=> C4H72-1,4OOH', [4.010000e+08, 1.1, 30100.0], options='duplicate') # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1130 reaction('C4H8OOH1-4O2 <=> NC4KET14 + OH', [4.800000e+03, 1.7, 16600.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1131 reaction('C4H8OOH2-1O2 <=> C4H72-3,4OOH', [1.720000e+09, 0.9, 29500.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1132 reaction('C4H8OOH2-1O2 <=> C4H71-3,4OOH', [1.230000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1133 reaction('C4H8OOH2-1O2 <=> NC4KET21 + OH', [2.760000e+08, 1.2, 25700.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1134 reaction('C4H8OOH2-3O2 <=> C4H71-2,3OOH', [1.460000e+09, 1.1, 33500.0], options='duplicate') # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1135 reaction('C4H8OOH2-3O2 <=> C4H71-2,3OOH', [1.440000e+07, 1.4, 20800.0], options='duplicate') # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1136 reaction('C4H8OOH2-3O2 <=> NC4KET23 + OH', [1.750000e+06, 1.7, 26000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1137 reaction('C4H8OOH2-4O2 <=> C4H71-2,4OOH', [1.230000e+06, 1.5, 20000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1138 reaction('C4H8OOH2-4O2 <=> C4H72-1,3OOH', [4.010000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1139 reaction('C4H8OOH2-4O2 <=> NC4KET24 + OH', [5.790000e+01, 2.9, 17000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \POOH_PRODUCTS1 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1140 reaction('C4H71-3,4OOH <=> C4H7O1-3OOH-4 + OH', [2.440000e+09, 0.78, 18000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1141 reaction('C4H71-3,4OOH <=> C4H7O1-4OOH-2 + OH', [1.720000e+09, 0.76, 11100.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1142 reaction('C4H72-3,4OOH <=> C4H7O2-3OOH-1 + OH', [6.990000e+09, 0.815, 9788.3]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1143 reaction('C4H72-3,4OOH <=> C4H7O1-3OOH-2 + OH', [2.590000e+09, 0.69, 16000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1144 reaction('C4H71-2,4OOH <=> C4H7O1-2OOH-4 + OH', [2.350000e+10, 0.68, 10800.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1145 reaction('C4H71-2,4OOH <=> C4H7O1-4OOH-2 + OH', [1.720000e+09, 0.76, 11100.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1146 reaction('C4H72-1,3OOH <=> C4H7O1-2OOH-3 + OH', [1.710000e+09, 1.06, 10900.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1147 reaction('C4H72-1,3OOH <=> C4H7O2-3OOH-1 + OH', [6.990000e+09, 0.815, 9788.3]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1148 reaction('C4H72-1,4OOH <=> C4H7O1-2OOH-4 + OH', [1.710000e+09, 1.06, 10900.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1149 reaction('C4H72-1,4OOH <=> C4H7O1-3OOH-4 + OH', [2.590000e+09, 0.69, 16000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1150 reaction('C4H71-2,3OOH <=> C4H7O1-2OOH-3 + OH', [2.350000e+10, 0.68, 10800.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1151 reaction('C4H71-2,3OOH <=> C4H7O1-3OOH-2 + OH', [2.440000e+09, 0.78, 18000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1152 reaction('C4H71-3,4OOH => C2H4 + OH + HO2CH2CHO', [1.230000e+09, 1.3, 24900.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \POOH_PRODUCTS2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1153 reaction('C4H72-3,4OOH <=> C4H72-1OOH + HO2', [2.568000e+11, 0.538, 15324.7]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # C4H71-1,2OOH<=>NC4KET12+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1154 reaction('C4H71-2,4OOH <=> C4H71-4OOH + HO2', [2.670000e+11, 0.5, 15800.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1155 reaction('C4H72-1,3OOH <=> C4H72-1OOH + HO2', [2.568000e+11, 0.538, 15324.7]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1156 reaction('C4H72-1,3OOH <=> C4H71-3OOH + HO2', [6.030000e+09, 0.95, 15200.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # C4H71-1,3OOH<=>NC4KET13+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1157 reaction('C4H72-1,4OOH <=> C4H71-4OOH + HO2', [2.568000e+11, 0.538, 15324.7]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # C4H72-1,2OOH<=>NC4KET21+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1158 reaction('C4H71-2,3OOH <=> C4H71-3OOH + HO2', [6.030000e+09, 0.95, 15200.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1159 reaction('C4H72-1,4OOH <=> C4H72-1OOH + HO2', [2.670000e+11, 0.5, 15800.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # C4H71-1,4OOH<=>NC4KET14+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # C4H72-2,3OOH<=>NC4KET23+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # C4H72-2,4OOH<=>NC4KET24+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \ALKENEKHP_DECOMP \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1160 reaction('C4H72-1OOH => CH2O + C3H5-S + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # 16_03 !C4H71-4OOH=>CH2O+C3H5-A+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1161 reaction('C4H71-3OOH => C2H3CHO + CH3 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # Reaction 1162 reaction('C4H71-3OOH => CH3CHO + C2H3 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \KHP_DECOMP \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1163 reaction('NC4KET12 => C2H5CHO + HCO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: # Reaction 1164 reaction('NC4KET13 => CH3CHO + CH2CHO + OH', [1.050000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: EA+1.4K,20140430 KWZ # Reaction 1165 reaction('NC4KET14 => CH2CH2CHO + CH2O + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: # Reaction 1166 reaction('NC4KET21 => CH2O + C2H5CO + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: # Reaction 1167 reaction('NC4KET23 => CH3CHO + CH3CO + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: # Reaction 1168 reaction('NC4KET24 => CH2O + CH3COCH2 + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: EA+1K,20140430 KWZ # Reaction 1169 reaction('HO2CH2CHO => CH2O + HCO + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: WARNING: NO ORIGINAL REFERENCE IN MECHANISM !\COMMENT: # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \C4H10 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \IC4H10 # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1170 falloff_reaction('IC4H10 (+ M) <=> CH3 + IC3H7 (+ M)', kf=[2.520000e+31, -4.102, 91495.0], kf0=[2.410000e+19, 0.0, 52576.0], falloff=Troe(A=0.3662, T3=815.3, T1=60.79, T2=1e+20)) # \AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # Reaction 1171 reaction('IC4H10 <=> TC4H9 + H', [2.510000e+98, -23.81, 145300.0]) # \AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253. !\COMMENT: # Reaction 1172 reaction('IC4H10 <=> IC4H9 + H', [9.850000e+95, -23.11, 147600.0]) # \AUTHOR: !\REF:OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108:4247-4253. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1173 reaction('IC4H10 + CH3 <=> IC4H9 + CH4', [1.360000e+00, 3.65, 7154.0]) # \AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) !\COMMENT: # Reaction 1174 reaction('IC4H10 + H <=> IC4H9 + H2', [1.810000e+06, 2.54, 6756.0]) # \AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) !\COMMENT: # Reaction 1175 reaction('IC4H10 + OH <=> IC4H9 + H2O', [6.654000e+04, 2.665, -168.9]) # \AUTHOR: !\REF:JOE MICHAELS SYMP. PAPER 2008. !\COMMENT: # Reaction 1176 reaction('IC4H10 + C2H5 <=> IC4H9 + C2H6', [1.510000e+12, 0.0, 10400.0]) # \AUTHOR: !\REF:ALLARA AND SHAW ANALOG !\COMMENT: # Reaction 1177 reaction('IC4H10 + HO2 <=> IC4H9 + H2O2', [6.120000e+01, 3.59, 17160.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: # Reaction 1178 reaction('IC4H10 + O <=> IC4H9 + OH', [4.046000e+07, 2.034, 5136.0]) # \AUTHOR: !\REF:NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\COMMENT: # Reaction 1179 reaction('IC4H10 + CH3O <=> IC4H9 + CH3OH', [4.800000e+11, 0.0, 7000.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+CH3O !\COMMENT: # Reaction 1180 reaction('IC4H10 + O2 <=> IC4H9 + HO2', [9.000000e+13, 0.0, 52290.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\COMMENT: # Reaction 1181 reaction('IC4H10 + CH3O2 <=> IC4H9 + CH3O2H', [2.079000e+00, 3.97, 18280.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: # Reaction 1182 reaction('IC4H10 + C2H5O2 <=> IC4H9 + C2H5O2H', [2.550000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:SCOTT AND WALKER C&F 129(4) 365--377 2002 (*1.5) !\COMMENT: # Reaction 1183 reaction('IC4H10 + CH3CO3 <=> IC4H9 + CH3CO3H', [2.550000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 1184 reaction('IC4H10 + NC3H7O2 <=> IC4H9 + NC3H7O2H', [2.550000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 1185 reaction('IC4H10 + IC3H7O2 <=> IC4H9 + IC3H7O2H', [2.550000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 1186 reaction('IC4H10 + IC4H9O2 <=> IC4H9 + IC4H9O2H', [2.550000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 1187 reaction('IC4H10 + TC4H9O2 <=> IC4H9 + TC4H9O2H', [2.550000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 1188 reaction('IC4H10 + O2CHO <=> IC4H9 + HO2CHO', [2.520000e+13, 0.0, 20440.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 1189 reaction('IC4H10 + SC4H9O2 <=> IC4H9 + SC4H9O2H', [2.250000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 1190 reaction('IC4H10 + SC4H9O2 <=> TC4H9 + SC4H9O2H', [2.800000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: # Reaction 1191 reaction('IC4H10 + PC4H9O2 <=> IC4H9 + PC4H9O2H', [2.250000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:ANALOGY TO C2H6+HO2 !\COMMENT: # Reaction 1192 reaction('IC4H10 + H <=> TC4H9 + H2', [6.020000e+05, 2.4, 2583.0]) # \AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) !\COMMENT: # Reaction 1193 reaction('IC4H10 + CH3 <=> TC4H9 + CH4', [9.040000e-01, 3.46, 4598.0]) # \AUTHOR: !\REF:TSANG, J. PHYS. CHEM. REF. DATA 19, 1-68 (1990) !\COMMENT: # Reaction 1194 reaction('IC4H10 + OH <=> TC4H9 + H2O', [2.925000e+04, 2.531, -1659.0]) # \AUTHOR: !\REF:JOE MICHAELS SYMP. PAPER 2008. !\COMMENT: # Reaction 1195 reaction('IC4H10 + C2H5 <=> TC4H9 + C2H6', [1.000000e+11, 0.0, 7900.0]) # \AUTHOR: !\REF:FROM ISOBUTYL RATE !\COMMENT: # Reaction 1196 reaction('IC4H10 + HO2 <=> TC4H9 + H2O2', [4.332000e+02, 3.01, 12090.0]) # \AUTHOR: !\REF: X0.666 !\COMMENT: WARNING. SOURCE UNCLEAR # Reaction 1197 reaction('IC4H10 + O <=> TC4H9 + OH', [1.968000e+05, 2.402, 1150.0]) # \AUTHOR: !\REF:NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\COMMENT: # Reaction 1198 reaction('IC4H10 + CH3O <=> TC4H9 + CH3OH', [1.900000e+10, 0.0, 2800.0]) # \AUTHOR: !\REF:TAMURA ESTIMATE !\COMMENT: # Reaction 1199 reaction('IC4H10 + O2 <=> TC4H9 + HO2', [1.000000e+13, 0.0, 48200.0]) # \AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) !\COMMENT: # Reaction 1200 reaction('IC4H10 + O2CHO <=> TC4H9 + HO2CHO', [2.800000e+12, 0.0, 16010.0]) # \AUTHOR: !\REF:ANALOGY WITH RH+RO2 -->R+RO2H !\COMMENT: # Reaction 1201 reaction('IC4H10 + PC4H9O2 <=> TC4H9 + PC4H9O2H', [2.800000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: # Reaction 1202 reaction('IC4H10 + CH3O2 <=> TC4H9 + CH3O2H', [1.366000e+02, 3.12, 13190.0]) # \AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !\COMMENT: # Reaction 1203 reaction('IC4H10 + C2H5O2 <=> TC4H9 + C2H5O2H', [2.800000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: # Reaction 1204 reaction('IC4H10 + CH3CO3 <=> TC4H9 + CH3CO3H', [2.800000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: # Reaction 1205 reaction('IC4H10 + NC3H7O2 <=> TC4H9 + NC3H7O2H', [2.800000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: # Reaction 1206 reaction('IC4H10 + IC3H7O2 <=> TC4H9 + IC3H7O2H', [2.800000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: # Reaction 1207 reaction('IC4H10 + IC4H9O2 <=> TC4H9 + IC4H9O2H', [2.800000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: # Reaction 1208 reaction('IC4H10 + TC4H9O2 <=> TC4H9 + TC4H9O2H', [2.800000e+12, 0.0, 16000.0]) # \AUTHOR: !\REF:WALKER, R. W., 22ND SYMPOSIUM (INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\COMMENT: # Reaction 1209 reaction('IC4H10 + IC4H9 <=> TC4H9 + IC4H10', [2.500000e+10, 0.0, 7900.0]) # \AUTHOR: !\REF:WESTBROOK AND PITZ ESTIMATE (1983) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_ISOMERISATION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1210 reaction('IC4H9 <=> TC4H9', [3.560000e+10, 0.88, 34600.0]) # \AUTHOR: !\REF:D.M. Matheu, W.H. Green, J.M. Grenda, Int. J. Chem. Kin. 2003 Volume 35, Issue 3, 2003, Pages: 95119 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1211 pdep_arrhenius('IC4H9 <=> C3H6 + CH3', [(0.1, 'atm'), 3.150000e+41, -9.5, 33486.0], [(1.0, 'atm'), 6.750000e+44, -10.07, 37209.0], [(10.0, 'atm'), 7.790000e+44, -9.7, 39751.0], [(100.0, 'atm'), 3.610000e+39, -7.78, 39583.0]) # \AUTHOR: !\ FROM K. ZHANG ESTIMATED !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_RO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1212 reaction('TC4H9 + HO2 <=> TC4H9O + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1213 reaction('TC4H9 + CH3O2 <=> TC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1214 reaction('TC4H9 + NC3H7O2 <=> TC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1215 reaction('TC4H9 + SC4H9O2 <=> TC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1216 reaction('TC4H9 + PC4H9O2 <=> TC4H9O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1217 reaction('TC4H9 + IC3H7O2 <=> TC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1218 reaction('IC4H9 + HO2 <=> IC4H9O + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1219 reaction('IC4H9 + CH3O2 <=> IC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1220 reaction('IC4H9 + NC3H7O2 <=> IC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1221 reaction('IC4H9 + SC4H9O2 <=> IC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1222 reaction('IC4H9 + PC4H9O2 <=> IC4H9O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1223 reaction('IC4H9 + IC3H7O2 <=> IC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \TC4H9O # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1224 reaction('CH3COCH3 + CH3 <=> TC4H9O', [1.500000e+11, 0.0, 11900.0]) # \AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250?275, 2006 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1225 reaction('TC4H9O + O2 <=> IC4H8O + HO2', [8.100000e+11, 0.0, 4700.0]) # \AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \TC4H9O # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \IC4H9O # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1226 reaction('IC4H9O + H <=> IC3H7CHO + H2', [1.990000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT: # Reaction 1227 reaction('IC4H9O + O2 <=> IC3H7CHO + HO2', [1.930000e+11, 0.0, 1660.0]) # \AUTHOR: !\REF:!\ZABARNICK, S. AND HEICKLEN, J., IJCK, 17, 503 (1985). !\COMMENT: # Reaction 1228 reaction('IC4H9O + O <=> IC3H7CHO + OH', [6.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT: # Reaction 1229 reaction('IC4H9O + OH <=> IC3H7CHO + H2O', [1.810000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT: # Reaction 1230 reaction('IC4H9O + HO2 <=> IC3H7CHO + H2O2', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT: # Reaction 1231 reaction('IC4H9O + CH3 <=> IC3H7CHO + CH4', [2.400000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX TSANG/ HAMPSON 86 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1232 reaction('IC3H7CHO + H <=> IC4H9O', [1.000000e+12, 0.0, 5860.0]) # \AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250?275, 2006 !\COMMENT: # Reaction 1233 reaction('CH2O + IC3H7 <=> IC4H9O', [5.000000e+10, 0.0, 2330.0]) # \AUTHOR: !\REF:CURRAN INC. INT J CHEM KINET 38: 250?275, 2006 !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \IC4H9O # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \IC3H7CHO\IC4H8O\SC4H7OH-I # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1234 reaction('TC3H6CHO + H <=> IC3H7CHO', [2.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT: # Reaction 1235 reaction('SC4H7OH-I <=> IC3H7CHO', [8.590000e+11, 0.318, 55900.0]) # \AUTHOR: !\REF: AUTOMERIZATION OF 1-PROPENOL (CH3CHCHOH) TO PROPANAL (C2H5CHO) !\COMMENT: # Reaction 1236 reaction('IC3H7 + HCO <=> IC3H7CHO', [1.810000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:TSANG J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: # Reaction 1237 reaction('IC4H8O <=> IC3H7CHO', [4.180000e+13, 0.0, 52720.0]) # \AUTHOR: !\REF: X 2.0 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1238 reaction('IC3H7CHO + HO2 <=> IC3H7CO + H2O2', [3.000000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: # Reaction 1239 reaction('IC3H7CHO + CH3 <=> IC3H7CO + CH4', [3.980000e+12, 0.0, 8700.0]) # \AUTHOR: !\REF:BIRRELL, R.N.; TROTMAN-DICKENSON, A.F. J. CHEM. SOC. 1960, 2059 !\COMMENT: # Reaction 1240 reaction('IC3H7CHO + O <=> IC3H7CO + OH', [7.180000e+12, 0.0, 1389.0]) # \AUTHOR: !\REF:SINGLETON, D.L. ET AL. CAN. J. CHEM. 1977, 55, 3321. !\COMMENT: # Reaction 1241 reaction('IC3H7CHO + O2 <=> IC3H7CO + HO2', [4.000000e+13, 0.0, 37600.0]) # \AUTHOR: !\REF:!\BALDWIN, R.R. ET AL. J. CHEM. SOC. FAR. TRANS. 1979, 75, 1433 !\COMMENT: # Reaction 1242 reaction('IC3H7CHO + OH <=> IC3H7CO + H2O', [2.690000e+10, 0.76, -340.0]) # \AUTHOR: !\REF:SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. !\COMMENT: # Reaction 1243 reaction('IC3H7CHO + H <=> IC3H7CO + H2', [2.600000e+12, 0.0, 2600.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: # Reaction 1244 reaction('IC3H7CHO + OH <=> IC3H6CHO + H2O', [3.120000e+06, 2.0, -298.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: # Reaction 1245 reaction('IC3H7CHO + HO2 <=> IC3H6CHO + H2O2', [2.740000e+04, 2.55, 15500.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: # Reaction 1246 reaction('IC3H7CHO + CH3O2 <=> IC3H6CHO + CH3O2H', [4.760000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: # Reaction 1247 reaction('TC3H6CHO + H2 <=> IC3H7CHO + H', [2.160000e+05, 2.38, 18990.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT: # Reaction 1248 reaction('IC3H7CHO + HO2 <=> TC3H6CHO + H2O2', [8.000000e+10, 0.0, 11920.0]) # \AUTHOR: !\REF:SYMP. INTL. COMB. PROC. 1979, 17, 525. !\COMMENT: # Reaction 1249 reaction('IC3H7CHO + OH <=> TC3H6CHO + H2O', [1.684000e+12, 0.0, -781.0]) # \AUTHOR: !\REF:SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. !\COMMENT: # Reaction 1250 reaction('IC4H8O + OH <=> IC3H6CHO + H2O', [7.520000e+04, 2.49, -1474.1]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: # Reaction 1251 reaction('IC4H8O + H <=> IC3H6CHO + H2', [8.790000e+04, 2.68, 2910.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: # Reaction 1252 reaction('IC4H8O + HO2 <=> IC3H6CHO + H2O2', [2.450000e-05, 5.26, 7475.1]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: # Reaction 1253 reaction('IC4H8O + CH3O2 <=> IC3H6CHO + CH3O2H', [1.225000e-05, 5.26, 7475.1]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: # Reaction 1254 reaction('IC4H8O + CH3 <=> IC3H6CHO + CH4', [1.993000e+01, 3.37, 7634.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: # Reaction 1255 reaction('IC4H8O + O <=> IC3H6CHO + OH', [1.450000e+05, 2.47, 876.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: # Reaction 1256 reaction('IC4H8O + O2 <=> IC3H6CHO + HO2', [1.500000e+13, 0.0, 50150.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+R=SC2H4OH+RH !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \TC3H6CHO # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1257 reaction('IC3H5CHO + H <=> TC3H6CHO', [1.300000e+13, 0.0, 1200.0]) # \AUTHOR: !\REF:H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250275. !\COMMENT: # Reaction 1258 reaction('IC3H6CO + H <=> TC3H6CHO', [1.300000e+13, 0.0, 4800.0]) # \AUTHOR: !\REF:H.J. Curran, International Journal of Chemical Kinetics (2006) 38: 250275. !\COMMENT: # Reaction 1259 reaction('IC3H6CO + OH <=> IC3H7 + CO2', [1.730000e+12, 0.0, -1010.0]) # \AUTHOR: !\REF:ANALOGY TO 1C4H8+OH !\COMMENT: # Reaction 1260 reaction('IC3H6CO + OH <=> C3H6OH2-1 + CO', [2.000000e+12, 0.0, -1010.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_RH_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1261 reaction('TC3H6CHO + HO2 <=> IC3H7CHO + O2', [3.675000e+12, 0.0, 1310.0]) # \AUTHOR: !\REF:!\LOHDI, Z.H.; WALKER, R.W.; J. CHEM. SOC. FARAD. 1991 87, 2361 (C3H5-A+HO2) (X 0.5) !\COMMENT: # Reaction 1262 reaction('TC3H6CHO + CH3 <=> IC3H5CHO + CH4', [3.010000e+12, -0.32, -131.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 1263 reaction('TC3H6CHO + CH2O <=> IC3H7CHO + HCO', [2.520000e+08, 1.9, 18190.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT: # Reaction 1264 reaction('TC3H6CHO + IC4H8 <=> IC3H7CHO + IC4H7', [4.700000e+02, 3.3, 19840.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_O2_RO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1265 reaction('TC3H6CHO + O2 <=> TC3H6O2CHO', [1.990000e+17, -2.1, 0.0]) # \AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) !\COMMENT: # Reaction 1266 reaction('TC3H6O2CHO <=> IC3H5O2HCHO', [6.000000e+11, 0.0, 29880.0]) # \AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) !\COMMENT: # Reaction 1267 reaction('TC3H6O2CHO <=> TC3H6O2HCO', [1.000000e+11, 0.0, 25750.0]) # \AUTHOR: !\REF:ANALOGY TO NEOPENTYL, Xi, Z.; Han, W-J.; Bayes, K.D., J. Phys. Chem. 92, 3450 (1988) !\COMMENT: # Reaction 1268 reaction('IC3H5CHO + HO2 <=> IC3H5O2HCHO', [2.230000e+11, 0.0, 10600.0]) # \AUTHOR: !\REF:SLAGLE ET AL. J. PHYS. CHEM. 1991, 95 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_HO2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1269 reaction('TC3H6OCHO + OH <=> TC3H6CHO + HO2', [2.018000e+17, -1.2, 21010.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H5-A+CH3 -->1-C4H8 TSANG 91 (PROPENE). !\COMMENT: # Reaction 1270 reaction('TC3H6OCHO <=> CH3COCH3 + HCO', [3.980000e+13, 0.0, 9700.0]) # \AUTHOR: !\REF:CURRAN AND GAFFURI, 1995. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_OH_TERMINATION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1271 reaction('TC3H6CHO + OH <=> IC3H6OHCHO', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 1272 reaction('C3H6OH2-1 + HCO <=> IC3H6OHCHO', [1.810000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:!\TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \IC3H5CHO # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1273 reaction('IC3H5CHO + H <=> IC3H5CO + H2', [7.147404e+05, 2.35674, 1577.1627]) # \AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X !\COMMENT: # Reaction 1274 reaction('IC3H5CHO + O2 <=> IC3H5CO + HO2', [2.000000e+13, 0.0, 40700.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 1275 reaction('IC3H5CHO + O <=> IC3H5CO + OH', [7.180000e+12, 0.0, 1389.0]) # \AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X !\COMMENT: # Reaction 1276 reaction('IC3H5CHO + OH <=> IC3H5CO + H2O', [6.132990e+04, 2.65, -4586.4]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: # Reaction 1277 reaction('IC3H5CHO + HO2 <=> IC3H5CO + H2O2', [1.177300e-04, 4.91966, 3684.2744]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: # Reaction 1278 reaction('IC3H5CHO + CH3 <=> IC3H5CO + CH4', [1.248790e+00, 3.63386, 4328.9348]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: # Reaction 1279 reaction('IC3H5CHO + H <=> IC3H4CHO-A + H2', [3.640000e+05, 2.455, 4361.2]) # \AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: # Reaction 1280 reaction('IC3H5CHO + O2 <=> IC3H4CHO-A + HO2', [5.960000e+19, -1.67, 46192.1]) # \AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: # Reaction 1281 reaction('IC3H5CHO + OH <=> IC3H4CHO-A + H2O', [4.460000e+06, 2.072, 1050.8]) # \AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: # Reaction 1282 reaction('IC3H5CHO + O <=> IC3H4CHO-A + OH', [5.240000e+11, 0.7, 5884.0]) # \AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: # Reaction 1283 reaction('IC3H5CHO + HO2 <=> IC3H4CHO-A + H2O2', [3.070000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: # Reaction 1284 reaction('IC3H5CHO + CH3 <=> IC3H4CHO-A + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: ANALOGY TO ALLYL RADICAL IN C3H6 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1285 reaction('IC3H5CO <=> C3H5-T + CO', [1.278000e+20, -1.89, 34460.0]) # \AUTHOR: !\REF:ANALOGOUS TO ISOBUTERALDEHYDE+X !\COMMENT: # Reaction 1286 reaction('C3H4-A + HCO <=> IC3H4CHO-A', [4.020973e+04, 2.51815, 8847.5357]) # \AUTHOR: !\ REF: ANALOGY TO C3H4-A+CH3--->IC4H7 ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1287 reaction('IC3H7 + CO <=> IC3H7CO', [1.500000e+11, 0.0, 4810.0]) # \AUTHOR: !\REF:NAROZNIK, M; NIEDZIELSKI, J. J. PHOTOCHEM. 1986, 32, 281 !\COMMENT: # Reaction 1288 reaction('C2H3CHO + CH3 <=> IC3H6CHO', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \IC3H5CHO # =========================================================================================================== # =========================================================================================================== # \ENDSUBSPECIES: \TC3H6CHO # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \SC4H7OH-I # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_CAT_ISO \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1289 reaction('SC4H7OH-I + HO2 <=> IC3H7CHO + HO2', [1.490000e+05, 1.67, 6810.0]) # \AUTHOR: !\ KETO-ENOL ISOMERIZATIONS !\COMMENT: WARNING: SOURCE OF RATE CONSTANT UNKNOWN # Reaction 1290 reaction('SC4H7OH-I + HOCHO <=> IC3H7CHO + HOCHO', [2.810000e-02, 3.286, -4509.0]) # \AUTHOR: !\ KETO-ENOL ISOMERIZATIONS !\COMMENT: WARNING: SOURCE OF RATE CONSTANT UNKNOWN # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1291 reaction('SC4H7OH-I + H <=> IC4H6OH + H2', [7.290000e+05, 2.455, 4361.2]) # \AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: # Reaction 1292 reaction('SC4H7OH-I + O <=> IC4H6OH + OH', [1.050000e+12, 0.7, 5884.0]) # \AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: # Reaction 1293 reaction('SC4H7OH-I + OH <=> IC4H6OH + H2O', [4.395017e+04, 2.67841, -827.103]) # \AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: # Reaction 1294 reaction('SC4H7OH-I + HO2 <=> IC4H6OH + H2O2', [2.920000e-01, 4.12, 12802.0]) # \AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: # Reaction 1295 reaction('SC4H7OH-I + CH3 <=> IC4H6OH + CH4', [4.420000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: # Reaction 1296 reaction('SC4H7OH-I + CH3O <=> IC4H6OH + CH3OH', [1.680000e+11, 0.0, 2600.0]) # \AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: # Reaction 1297 reaction('SC4H7OH-I + CH3O2 <=> IC4H6OH + CH3O2H', [1.928000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1298 reaction('IC4H6OH + H => CH3 + C3H4-A + OH', [4.020973e+04, 2.51815, 8847.5357]) # \AUTHOR: !\ BUTENOL RADICAL DECOMPOSITION !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \SC4H7OH-I # =========================================================================================================== # =========================================================================================================== # \ENDSUBSPECIES: \IC3H7CHO\IC4H8O # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1299 reaction('TC4H9 + O2 <=> IC4H8 + HO2', [8.370000e-01, 3.59, 11960.0]) # \AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT: # Reaction 1300 reaction('IC4H9 + O2 <=> IC4H8 + HO2', [1.070000e+00, 3.71, 9322.0]) # \AUTHOR: !\REF:IN ARAMCO (BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_O2_RO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1301 reaction('IC4H9 + O2 <=> IC4H9O2', [6.694600e+13, -0.3, -187.2]) # \AUTHOR: !\REF: F. GOLDSMITH JPCA, 2012 !\COMMENT: # Reaction 1302 reaction('TC4H9 + O2 <=> TC4H9O2', [6.694600e+13, -0.3, -187.2]) # \AUTHOR: !\REF: F. GOLDSMITH JPCA, 2012 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1303 reaction('IC4H9O2 <=> IC4H8 + HO2', [1.940000e+08, 1.27, 29600.0]) # \AUTHOR: !\ ALL USE DEAN'S DATA FIRST TWO 2011, SECOND TWO 2013 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2_QOOH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1304 reaction('IC4H9O2 <=> IC4H8O2H-I', [9.820000e+07, 1.3, 21500.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\COMMENT: # Reaction 1305 reaction('IC4H9O2 <=> IC4H8O2H-T', [2.310000e+09, 0.8, 27100.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\COMMENT: # Reaction 1306 reaction('TC4H9O2 <=> TC4H8O2H-I', [4.521000e+09, 1.2, 33500.0]) # \AUTHOR: !\REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \QOOH_DECOMP \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1307 reaction('IC4H8O2H-I <=> CC4H8O + OH', [4.470000e+11, 0.0, 21900.0]) # \AUTHOR: !\REF:GREEN 2003 !\COMMENT: # Reaction 1308 reaction('IC4H8O2H-I => OH + CH2O + C3H6', [8.451000e+15, -0.68, 29170.0]) # \AUTHOR: !\REF:GREEN 2003 !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \CC4H8O # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1309 reaction('CC4H8O + OH => CH2O + C3H5-A + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1310 reaction('CC4H8O + H => CH2O + C3H5-A + H2', [3.510000e+07, 2.0, 5000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1311 reaction('CC4H8O + O => CH2O + C3H5-A + OH', [1.124000e+14, 0.0, 5200.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1312 reaction('CC4H8O + HO2 => CH2O + C3H5-A + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1313 reaction('CC4H8O + CH3O2 => CH2O + C3H5-A + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1314 reaction('CC4H8O + CH3 => CH2O + C3H5-A + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \CC4H8O # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \QOOH_O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1315 reaction('IC4H8O2H-I + O2 <=> IC4H8OOH-IO2', [9.353160e+11, 0.1, -1010.88]) # \AUTHOR: !\REF:GOLDSMITH, JPCA, 2012 !\COMMENT: # Reaction 1316 reaction('IC4H8O2H-T + O2 <=> IC4H8OOH-TO2', [5.044820e+12, -0.1, -655.2]) # \AUTHOR: !\REF:GOLDSMITH, JPCA, 2012 !\COMMENT: # Reaction 1317 reaction('TC4H8O2H-I + O2 <=> TC4H8OOH-IO2', [2.284429e+10, 0.5, -786.24]) # \AUTHOR: !\REF:GOLDSMITH, JPCA, 2012 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \O2QOOH_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1318 reaction('IC4H8OOH-IO2 <=> IC4KETII + OH', [5.000000e+10, 0.0, 21400.0]) # \AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM # Reaction 1319 reaction('IC4H8OOH-TO2 <=> IC4KETIT + OH', [4.000000e+11, 0.0, 31500.0]) # \AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM # Reaction 1320 reaction('IC4H8OOH-TO2 <=> TIC4H7Q2-I', [6.000000e+11, 0.0, 34500.0]) # \AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM # Reaction 1321 reaction('IC4H8OOH-IO2 <=> IIC4H7Q2-I', [3.750000e+10, 0.0, 24400.0]) # \AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM # Reaction 1322 reaction('IC4H8OOH-IO2 <=> IIC4H7Q2-T', [1.000000e+11, 0.0, 29200.0]) # \AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM # Reaction 1323 reaction('TC4H8OOH-IO2 <=> TIC4H7Q2-I', [9.820000e+07, 1.3, 21500.0]) # \AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM # Reaction 1324 reaction('IC4H8O2H-T <=> IC4H8O + OH', [1.550000e+12, 0.0, 13400.0]) # \AUTHOR: !\REF: GREEN 2003 WARNING: IS THIS CORRECT? !\COMMENT: WARNING: NO REFERENCES IN MECHANISM # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \POOH_DECOMP \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1325 reaction('AC3H5OOH + CH2O2H <=> IIC4H7Q2-I', [8.500000e+10, 0.0, 10600.0]) # \AUTHOR: !\REF: CURRAN ESTIMATED !\COMMENT: # Reaction 1326 reaction('IC4H7OOH + HO2 <=> IIC4H7Q2-T', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: CURRAN ESTIMATED !\COMMENT: # Reaction 1327 reaction('TIC4H7Q2-I <=> IC4H7OOH + HO2', [1.600000e+12, 0.23, 15200.0]) # \AUTHOR: !\REF: GREEN 2003 !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \IC4KETII\IC4KETIT # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1328 reaction('IC4KETII => CH2O + C2H5CO + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF: CURRAN ESTIMATED !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: IC4KETII\IC4KETIT # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2_RO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1329 reaction('IC4H9O2 + CH3O2 => IC4H9O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1330 reaction('IC4H9O2 + C2H5O2 => IC4H9O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1331 reaction('IC4H9O2 + CH3CO3 => IC4H9O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1332 reaction('IC4H9O2 + IC4H9O2 => O2 + IC4H9O + IC4H9O', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1333 reaction('IC4H9O2 + TC4H9O2 => IC4H9O + TC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1334 reaction('IC4H9O2 + PC4H9O2 => IC4H9O + PC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1335 reaction('IC4H9O2 + SC4H9O2 => IC4H9O + SC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1336 reaction('IC4H9O2 + NC3H7O2 => IC4H9O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1337 reaction('IC4H9O2 + IC3H7O2 => IC4H9O + IC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1338 reaction('IC4H9O2 + HO2 => IC4H9O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1339 reaction('TC4H9O2 + CH3O2 => TC4H9O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1340 reaction('TC4H9O2 + C2H5O2 => TC4H9O + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1341 reaction('TC4H9O2 + CH3CO3 => TC4H9O + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1342 reaction('TC4H9O2 + TC4H9O2 => O2 + TC4H9O + TC4H9O', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1343 reaction('TC4H9O2 + PC4H9O2 => TC4H9O + PC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1344 reaction('TC4H9O2 + SC4H9O2 => TC4H9O + SC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1345 reaction('TC4H9O2 + NC3H7O2 => TC4H9O + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1346 reaction('TC4H9O2 + IC3H7O2 => TC4H9O + IC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1347 reaction('TC4H9O2 + HO2 => TC4H9O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RO2_R \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1348 reaction('IC4H9O2 + CH3 <=> IC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1349 reaction('IC4H9O2 + C2H5 <=> IC4H9O + C2H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1350 reaction('IC4H9O2 + IC3H7 <=> IC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1351 reaction('IC4H9O2 + NC3H7 <=> IC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1352 reaction('IC4H9O2 + PC4H9 <=> IC4H9O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1353 reaction('IC4H9O2 + SC4H9 <=> IC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1354 reaction('IC4H9O2 + IC4H9 <=> IC4H9O + IC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1355 reaction('IC4H9O2 + TC4H9 <=> IC4H9O + TC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1356 reaction('IC4H9O2 + C3H5-A <=> IC4H9O + C3H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1357 reaction('IC4H9O2 + C4H71-3 <=> IC4H9O + C4H71-O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1358 reaction('IC4H9O2 + IC4H7 <=> IC4H9O + IC4H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1359 reaction('TC4H9O2 + CH3 <=> TC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1360 reaction('TC4H9O2 + C2H5 <=> TC4H9O + C2H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1361 reaction('TC4H9O2 + IC3H7 <=> TC4H9O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1362 reaction('TC4H9O2 + NC3H7 <=> TC4H9O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1363 reaction('TC4H9O2 + PC4H9 <=> TC4H9O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1364 reaction('TC4H9O2 + SC4H9 <=> TC4H9O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1365 reaction('TC4H9O2 + IC4H9 <=> TC4H9O + IC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1366 reaction('TC4H9O2 + TC4H9 <=> TC4H9O + TC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1367 reaction('TC4H9O2 + C3H5-A <=> TC4H9O + C3H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # Reaction 1368 reaction('TC4H9O2 + C4H71-3 <=> TC4H9O + C4H71-O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: WARNING: NO REFERENCE IN MECHANISM. # =========================================================================================================== # \SUBSPECIES: \IC4H9O2H # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1369 reaction('IC4H9O2H <=> IC4H9O + OH', [1.500000e+16, 0.0, 42500.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1370 reaction('IC4H9O2 + HO2 <=> IC4H9O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF:ESTIMATE? !\COMMENT: # Reaction 1371 reaction('IC4H9O2 + H2O2 <=> IC4H9O2H + HO2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1372 reaction('IC4H9O2 + H2 <=> IC4H9O2H + H', [3.010000e+13, 0.0, 26030.0]) # \AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: # Reaction 1373 reaction('IC4H9O2 + CH4 <=> IC4H9O2H + CH3', [1.130000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1374 reaction('IC4H9O2 + CH3OH <=> IC4H9O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1375 reaction('IC4H9O2 + CH2O <=> IC4H9O2H + HCO', [1.300000e+11, 0.0, 9000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1376 reaction('IC4H9O2 + C2H6 <=> IC4H9O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1377 reaction('IC4H9O2 + C2H4 <=> IC4H9O2H + C2H3', [8.590000e+00, 3.754, 27132.0]) # \AUTHOR: !\REF:PITZ ESTIMATE: ANALOGY WITH C2H4+CH3O2 !\COMMENT: # Reaction 1378 reaction('IC4H9O2 + C2H5OH <=> IC4H9O2H + PC2H4OH', [6.300000e+12, 0.0, 19360.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1379 reaction('IC4H9O2 + C2H5OH <=> IC4H9O2H + SC2H4OH', [4.200000e+12, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1380 reaction('IC4H9O2 + CH3CHO <=> IC4H9O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: # Reaction 1381 reaction('IC4H9O2 + C3H8 <=> IC4H9O2H + IC3H7', [2.000000e+12, 0.0, 17000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1382 reaction('IC4H9O2 + C3H8 <=> IC4H9O2H + NC3H7', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1383 reaction('IC4H9O2 + C2H3CHO <=> IC4H9O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: # Reaction 1384 reaction('IC4H9O2 + C2H5CHO <=> IC4H9O2H + C2H5CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: # Reaction 1385 reaction('IC4H9O2 + C3H6 <=> IC4H9O2H + C3H5-A', [5.350000e-02, 4.207, 13288.1]) # \AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM # =========================================================================================================== # \SUBSPECIES: \TC4H9O2H # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1386 reaction('TC4H9O2H <=> TC4H9O + OH', [5.950000e+15, 0.0, 42540.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1387 reaction('TC4H9O2 + CH4 <=> TC4H9O2H + CH3', [1.130000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1388 reaction('TC4H9O2 + C2H6 <=> TC4H9O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1389 reaction('TC4H9O2 + C3H8 <=> TC4H9O2H + IC3H7', [2.000000e+12, 0.0, 17000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1390 reaction('TC4H9O2 + C3H8 <=> TC4H9O2H + NC3H7', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1391 reaction('TC4H9O2 + CH3OH <=> TC4H9O2H + CH2OH', [6.300000e+12, 0.0, 19360.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1392 reaction('TC4H9O2 + C2H5OH <=> TC4H9O2H + PC2H4OH', [6.300000e+12, 0.0, 19360.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1393 reaction('TC4H9O2 + C2H5OH <=> TC4H9O2H + SC2H4OH', [4.200000e+12, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1394 reaction('TC4H9O2 + CH3CHO <=> TC4H9O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: # Reaction 1395 reaction('TC4H9O2 + C2H3CHO <=> TC4H9O2H + C2H3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: # Reaction 1396 reaction('TC4H9O2 + C2H5CHO <=> TC4H9O2H + C2H5CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: # Reaction 1397 reaction('TC4H9O2 + HO2 <=> TC4H9O2H + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF:ESTIMATE? !\COMMENT: # Reaction 1398 reaction('TC4H9O2 + H2O2 <=> TC4H9O2H + HO2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1399 reaction('TC4H9O2 + CH2O <=> TC4H9O2H + HCO', [1.300000e+11, 0.0, 9000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE !\COMMENT: # Reaction 1400 reaction('TC4H9O2 + C2H4 <=> TC4H9O2H + C2H3', [8.590000e+00, 3.754, 27132.0]) # \AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: # Reaction 1401 reaction('TC4H9O2 + H2 <=> TC4H9O2H + H', [3.010000e+13, 0.0, 26030.0]) # \AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\COMMENT: # Reaction 1402 reaction('TC4H9O2 + C3H6 <=> TC4H9O2H + C3H5-A', [5.350000e-02, 4.207, 13288.1]) # \AUTHOR: !\REF: ANALOGY TO C3H6+HO2 !\COMMENT: WARNING: WHERE IS C3H6+HO2 RATE CONSTANT FROM # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \IC4H10 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \IC4H8 # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1403 reaction('IC4H8 <=> IC4H7-I1 + H', [7.710000e+69, -16.09, 140000.0]) # AUTHOR: !REF:USING HPL FROM C3H5-A+H(+M)<=>C3H6(+M) AND QRRK TO GET PRESSURE DEPENDENT WITH A FACTOR OF 3 ADJUSTMENT TO GIVE BETTER FR PREDICTION # Reaction 1404 pdep_arrhenius('IC4H8 <=> C3H5-T + CH3', [(0.1, 'atm'), 1.260000e+94, -22.99, 134024.0], [(1.0, 'atm'), 6.760000e+93, -22.51, 137933.0], [(3.5, 'atm'), 3.140000e+90, -21.37, 137866.0], [(10.0, 'atm'), 9.200000e+85, -19.94, 136498.0], [(35.0, 'atm'), 6.050000e+78, -17.76, 133437.0], [(100.0, 'atm'), 4.870000e+71, -15.65, 129919.0]) # AUTHOR: !REF:USING HPL FROM C3H5-A+H(+M)<=>C3H6(+M) AND QRRK TO GET PRESSURE DEPENDENT WITH A FACTOR OF 3 ADJUSTMENT TO GIVE BETTER FR PREDICTION # Reaction 1405 pdep_arrhenius('IC4H8 <=> IC4H7 + H', [(0.1, 'atm'), 7.510000e+95, -23.38, 129214.0], [(1.0, 'atm'), 3.590000e+88, -20.99, 127813.0], [(3.5, 'atm'), 2.960000e+82, -19.12, 125456.0], [(10.0, 'atm'), 2.130000e+76, -17.27, 122629.0], [(35.0, 'atm'), 1.130000e+68, -14.82, 118416.0], [(100.0, 'atm'), 4.730000e+60, -12.66, 114404.0]) # AUTHOR: !REF:USING HPL FROM C3H5-A+H(+M)<=>C3H6(+M) AND QRRK TO GET PRESSURE DEPENDENT WITH A FACTOR OF 3 ADJUSTMENT TO GIVE BETTER FR PREDICTION # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1406 reaction('IC4H8 + OH <=> IC4H7 + H2O', [4.395017e+04, 2.67841, -827.103]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1407 reaction('IC4H8 + OH <=> IC4H7-I1 + H2O', [1.093009e+04, 2.81477, 1114.1999]) # AUTHOR: !REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY ! MULTIPLY BY 2 FROM THE CALCULATION # Reaction 1408 reaction('IC4H8 + O2 <=> IC4H7 + HO2', [3.120000e+13, 0.0, 37450.0]) # AUTHOR: !REF: YASUNAGA, PROC. COMBUST INST., 2009, 32, 453-460. INCREASED BY 40% AT 800-1000 K. # Reaction 1409 reaction('IC4H8 + O2 <=> IC4H7-I1 + HO2', [2.000000e+13, 0.0, 62270.0]) # AUTHOR: !REF: C-J CHEN AND J. W. BOZZELLI J. PHYS. CHEM. A, 2000, 104, 9715-9732. # Reaction 1410 reaction('IC4H8 + H <=> IC4H7 + H2', [7.290000e+05, 2.455, 4361.2]) # AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 # Reaction 1411 reaction('IC4H8 + H <=> IC4H7-I1 + H2', [8.621000e+02, 3.25, 12166.98]) # AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 # Reaction 1412 reaction('IC4H8 + O <=> IC4H7 + OH', [1.050000e+12, 0.7, 5884.0]) # AUTHOR: !REF: ANALOGY WITH C2H4 # Reaction 1413 reaction('IC4H8 + O <=> IC4H7-I1 + OH', [1.200000e+11, 0.7, 8959.1]) # AUTHOR: !REF: ANALOGY WITH C2H4 # Reaction 1414 reaction('IC4H8 + HO2 <=> IC4H7 + H2O2', [2.920000e-01, 4.12, 12802.0]) # AUTHOR: !REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) # Reaction 1415 reaction('IC4H8 + HO2 <=> IC4H7-I1 + H2O2', [9.703894e+04, 2.54892, 24733.172]) # AUTHOR: !REF: C3 NUIG CALCULATION J.MENDES # Reaction 1416 reaction('IC4H8 + CH3 <=> IC4H7 + CH4', [3.200000e+12, 0.0, 10000.0]) # AUTHOR: !REF: YASUNAGA, K. PROC. COMBUT. INST. 2009, 32, 453. # Reaction 1417 reaction('IC4H8 + CH3 <=> IC4H7-I1 + CH4', [2.000000e+12, 0.0, 15000.0]) # AUTHOR: !REF: YASUNAGA, K. PROC. COMBUT. INST. 2009, 32, 453. # Reaction 1418 reaction('IC4H8 + CH3O <=> IC4H7 + CH3OH', [1.680000e+11, 0.0, 2600.0]) # AUTHOR: !REF: ANALOGY TO C3H6+CH3O # Reaction 1419 reaction('IC4H8 + C3H5-A <=> IC4H7 + C3H6', [7.940000e+11, 0.0, 20500.0]) # AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983 # Reaction 1420 reaction('IC4H8 + C3H5-S <=> IC4H7 + C3H6', [7.940000e+11, 0.0, 20500.0]) # AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983 # Reaction 1421 reaction('IC4H8 + C3H5-T <=> IC4H7 + C3H6', [7.940000e+11, 0.0, 20500.0]) # AUTHOR: !REF:WESTBROOK AND PITZ ESTIMATE 1983 # Reaction 1422 reaction('IC4H8 + CH3O2 <=> IC4H7 + CH3O2H', [1.540000e-01, 4.403, 13547.2]) # AUTHOR: !REF:ANALOGY TO C3H6+CH3O2 # Reaction 1423 reaction('IC4H8 + CH3CO3 <=> IC4H7 + CH3CO3H', [1.540000e-01, 4.403, 13547.2]) # AUTHOR: !REF:ANALOGY TO C3H6+CH3O2 # Reaction 1424 reaction('IC4H8 + O2CHO <=> IC4H7 + HO2CHO', [1.928000e+04, 2.6, 13910.0]) # AUTHOR: !REF:ANALOGY WITH RH+RO2 --> R+RO2H # Reaction 1425 reaction('IC4H9O2 + IC4H8 <=> IC4H9O2H + IC4H7', [1.400000e+12, 0.0, 14900.0]) # AUTHOR: !REF:WESTBROOK ESTIMATE # Reaction 1426 reaction('TC4H9O2 + IC4H8 <=> TC4H9O2H + IC4H7', [1.400000e+12, 0.0, 14900.0]) # AUTHOR: !REF:WESTBROOK ESTIMATE # Reaction 1427 reaction('PC4H9O2 + IC4H8 <=> PC4H9O2H + IC4H7', [1.400000e+12, 0.0, 14900.0]) # AUTHOR: !REF:WESTBROOK ESTIMATE # Reaction 1428 reaction('SC4H9O2 + IC4H8 <=> SC4H9O2H + IC4H7', [1.400000e+12, 0.0, 14900.0]) # AUTHOR: !REF:WESTBROOK ESTIMATE # Reaction 1429 reaction('IC3H7O2 + IC4H8 <=> IC3H7O2H + IC4H7', [1.400000e+12, 0.0, 14900.0]) # AUTHOR: !REF:WESTBROOK ESTIMATE # Reaction 1430 reaction('NC3H7O2 + IC4H8 <=> NC3H7O2H + IC4H7', [1.400000e+12, 0.0, 14900.0]) # AUTHOR: !REF:WESTBROOK ESTIMATE # Reaction 1431 reaction('IC4H7O + IC4H8 <=> IC4H7OH + IC4H7', [2.700000e+11, 0.0, 4000.0]) # AUTHOR: !REF:PITZ ESTIMATE # Reaction 1432 reaction('IC4H8 + CH2CCH2OH <=> IC4H7 + C3H5OH', [7.940000e+11, 0.0, 20500.0]) # AUTHOR: !REF:CURRAN ESTIMATE # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RA_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1433 pdep_arrhenius('IC4H7 <=> IC4H7-I1', [(0.1, 'atm'), 1.300000e+55, -14.53, 73800.0], [(1.0, 'atm'), 5.000000e+51, -13.02, 73300.0], [(10.0, 'atm'), 9.700000e+48, -11.73, 73700.0], [(100.0, 'atm'), 4.860000e+44, -9.84, 73400.0]) # \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\COMMENT: # Reaction 1434 reaction('C3H4-A + CH3 <=> IC4H7', [4.020970e+04, 2.5, 8847.5]) # \AUTHOR: !\REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1435 pdep_arrhenius('IC4H7 + HO2 <=> IC4H7O + OH', [(0.01, 'atm'), 1.020000e+13, -0.158, -1417.0], [(0.1, 'atm'), 4.980000e+14, -0.642, -349.1], [(1.0, 'atm'), 7.770000e+17, -1.52, 2379.2], [(10.0, 'atm'), 2.930000e+15, -0.684, 3615.3], [(100.0, 'atm'), 1.640000e+04, 2.74, 1144.4]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1436 pdep_arrhenius('IC4H7 + HO2 <=> IC4H7OOH', [(0.01, 'atm'), 1.910000e+31, -7.23, 1336.2], [(0.1, 'atm'), 6.310000e+42, -10.3, 5568.9], [(1.0, 'atm'), 1.030000e+45, -10.6, 7851.5], [(10.0, 'atm'), 2.790000e+37, -7.92, 6497.9], [(100.0, 'atm'), 1.440000e+32, -6.01, 6053.6]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1437 pdep_arrhenius('IC4H7 + HO2 <=> IC3H5CHO + H2O', [(0.01, 'atm'), 1.090000e+00, 3.01, -3421.1], [(0.1, 'atm'), 6.350000e+01, 2.5, -2341.4], [(1.0, 'atm'), 6.050000e+05, 1.39, 595.1], [(10.0, 'atm'), 3.100000e+05, 1.59, 2677.6], [(100.0, 'atm'), 5.070000e-05, 4.59, 927.5]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1438 pdep_arrhenius('IC4H7OOH <=> IC3H5CHO + H2O', [(0.01, 'atm'), 1.990000e+50, -12.7, 53531.9], [(0.1, 'atm'), 4.720000e+47, -11.5, 54360.9], [(1.0, 'atm'), 1.500000e+40, -8.84, 53179.2], [(10.0, 'atm'), 2.540000e+28, -5.0, 49919.4], [(100.0, 'atm'), 1.480000e+16, -1.12, 45949.3]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1439 pdep_arrhenius('IC4H7OOH <=> IC4H7O + OH', [(0.01, 'atm'), 1.490000e+58, -13.9, 54266.9], [(0.1, 'atm'), 1.800000e+54, -12.4, 54193.8], [(1.0, 'atm'), 3.360000e+46, -9.81, 52468.5], [(10.0, 'atm'), 2.390000e+36, -6.54, 49429.0], [(100.0, 'atm'), 1.280000e+27, -3.61, 46333.1]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1440 pdep_arrhenius('IC4H7O <=> C3H5-T + CH2O', [(0.001, 'atm'), 7.260000e+06, 0.182, 17815.5], [(0.01, 'atm'), 6.970000e+16, -2.5, 20878.7], [(0.1, 'atm'), 6.640000e+23, -4.23, 23565.0], [(1.0, 'atm'), 1.070000e+26, -4.56, 24622.9], [(10.0, 'atm'), 6.500000e+29, -5.37, 26645.0], [(100.0, 'atm'), 4.630000e+31, -5.59, 28915.3], [(1000.0, 'atm'), 8.520000e+25, -3.61, 27863.4]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1441 pdep_arrhenius('IC4H7O <=> IC3H5OCH2', [(0.001, 'atm'), 3.170000e+20, -4.15, 12121.3], [(0.01, 'atm'), 4.790000e+24, -5.03, 14606.1], [(0.1, 'atm'), 1.900000e+26, -5.16, 16124.4], [(1.0, 'atm'), 1.510000e+28, -5.4, 18165.4], [(10.0, 'atm'), 2.420000e+28, -5.17, 19691.2], [(100.0, 'atm'), 5.570000e+24, -3.86, 19395.2], [(1000.0, 'atm'), 1.350000e+18, -1.73, 17386.5]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1442 pdep_arrhenius('IC4H7O <=> IC3H6CHO', [(0.001, 'atm'), 5.250000e-49, 15.5, -15639.9], [(0.01, 'atm'), 1.460000e-88, 27.6, -35995.0], [(0.1, 'atm'), 4.440000e-22, 8.38, -3819.0], [(1.0, 'atm'), 6.230000e+12, -1.44, 10829.2], [(10.0, 'atm'), 3.480000e+42, -9.91, 25297.9], [(100.0, 'atm'), 1.880000e+38, -8.16, 25974.5], [(1000.0, 'atm'), 1.670000e+21, -2.74, 20337.7]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1443 pdep_arrhenius('IC4H7O <=> IC3H5CHO + H', [(0.001, 'atm'), 3.000000e+15, -2.31, 14667.9], [(0.01, 'atm'), 1.500000e+22, -3.96, 18283.0], [(0.1, 'atm'), 1.950000e+23, -3.99, 19143.3], [(1.0, 'atm'), 1.150000e+25, -4.24, 20311.2], [(10.0, 'atm'), 1.760000e+28, -4.89, 22765.2], [(100.0, 'atm'), 1.410000e+27, -4.28, 23770.6], [(1000.0, 'atm'), 2.570000e+20, -2.06, 22040.1]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1444 pdep_arrhenius('IC4H7O <=> C3H6 + HCO', [(0.001, 'atm'), 6.620000e+16, -2.84, 13197.0], [(0.01, 'atm'), 1.260000e+20, -3.53, 15469.2], [(0.1, 'atm'), 2.130000e+21, -3.64, 16584.5], [(1.0, 'atm'), 1.070000e+24, -4.16, 18985.0], [(10.0, 'atm'), 8.420000e+25, -4.4, 22382.6], [(100.0, 'atm'), 1.860000e+21, -2.73, 23658.8], [(1000.0, 'atm'), 4.750000e+08, 1.14, 20922.5]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1445 pdep_arrhenius('IC3H5OCH2 <=> C3H5-T + CH2O', [(0.001, 'atm'), 3.300000e+09, -0.638, 19747.8], [(0.01, 'atm'), 3.360000e+21, -3.9, 23945.2], [(0.1, 'atm'), 2.910000e+29, -5.9, 27249.7], [(1.0, 'atm'), 1.830000e+34, -6.94, 30690.4], [(10.0, 'atm'), 9.720000e+33, -6.5, 33002.5], [(100.0, 'atm'), 2.680000e+27, -4.26, 33305.6], [(1000.0, 'atm'), 8.810000e+14, -0.326, 31553.1]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1446 pdep_arrhenius('IC3H5OCH2 <=> IC3H6CHO', [(0.001, 'atm'), 8.010000e-92, 27.8, -37321.2], [(0.01, 'atm'), 7.780000e-11, 3.7, -2766.9], [(0.1, 'atm'), 5.110000e+15, -2.76, 15937.6], [(1.0, 'atm'), 4.480000e+25, -5.2, 21532.2], [(10.0, 'atm'), 3.970000e+34, -7.41, 28116.9], [(100.0, 'atm'), 5.620000e+22, -3.56, 25806.7], [(1000.0, 'atm'), 2.510000e+20, -2.63, 29288.4]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1447 pdep_arrhenius('IC3H5OCH2 <=> IC3H5CHO + H', [(0.001, 'atm'), 4.930000e+24, -5.05, 20108.4], [(0.01, 'atm'), 2.140000e+28, -5.8, 22219.4], [(0.1, 'atm'), 1.930000e+32, -6.64, 25108.2], [(1.0, 'atm'), 8.600000e+34, -7.11, 28209.1], [(10.0, 'atm'), 2.170000e+34, -6.64, 30647.6], [(100.0, 'atm'), 4.170000e+28, -4.71, 31231.9], [(1000.0, 'atm'), 3.980000e+18, -1.62, 30129.8]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1448 pdep_arrhenius('IC3H5OCH2 <=> C3H6 + HCO', [(0.001, 'atm'), 8.230000e+26, -5.84, 19356.9], [(0.01, 'atm'), 1.320000e+29, -6.21, 21293.6], [(0.1, 'atm'), 3.470000e+32, -6.96, 24197.3], [(1.0, 'atm'), 1.440000e+36, -7.76, 28007.8], [(10.0, 'atm'), 9.720000e+37, -8.02, 32394.6], [(100.0, 'atm'), 2.430000e+31, -5.81, 34295.8], [(1000.0, 'atm'), 3.730000e+14, -0.726, 32008.3]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1449 pdep_arrhenius('IC3H6CHO <=> C3H5-T + CH2O', [(0.001, 'atm'), 6.890000e-69, 21.5, 2638.0], [(0.01, 'atm'), 5.340000e-33, 11.1, 16749.1], [(0.1, 'atm'), 6.110000e+26, -6.01, 44116.7], [(1.0, 'atm'), 8.040000e+35, -8.31, 46919.7], [(10.0, 'atm'), 5.520000e+40, -9.19, 50508.7], [(100.0, 'atm'), 5.850000e+35, -7.18, 52038.4], [(1000.0, 'atm'), 1.930000e+19, -1.94, 48440.0]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1450 pdep_arrhenius('IC3H6CHO <=> IC3H5CHO + H', [(0.001, 'atm'), 1.610000e+10, -1.24, 32371.3], [(0.01, 'atm'), 5.840000e+15, -2.61, 32878.4], [(0.1, 'atm'), 3.640000e+23, -4.6, 34275.3], [(1.0, 'atm'), 7.580000e+31, -6.63, 37895.4], [(10.0, 'atm'), 2.860000e+32, -6.3, 39990.7], [(100.0, 'atm'), 1.570000e+23, -3.14, 38011.7], [(1000.0, 'atm'), 4.520000e+12, 0.214, 34570.5]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1451 pdep_arrhenius('IC3H6CHO <=> C3H6 + HCO', [(0.001, 'atm'), 2.900000e+32, -7.24, 25687.5], [(0.01, 'atm'), 5.300000e+33, -7.28, 27100.6], [(0.1, 'atm'), 2.000000e+35, -7.41, 29027.3], [(1.0, 'atm'), 1.010000e+34, -6.7, 30018.1], [(10.0, 'atm'), 9.760000e+27, -4.63, 28923.9], [(100.0, 'atm'), 2.110000e+19, -1.85, 26239.8], [(1000.0, 'atm'), 1.590000e+13, 0.063, 24086.3]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1452 pdep_arrhenius('C3H5-T + CH2O <=> IC3H5CHO + H', [(0.001, 'atm'), 2.600000e+04, 2.26, 1510.3], [(0.01, 'atm'), 5.130000e+04, 2.17, 1675.5], [(0.1, 'atm'), 3.990000e+05, 1.91, 2218.3], [(1.0, 'atm'), 1.750000e+07, 1.45, 3428.0], [(10.0, 'atm'), 1.350000e+09, 0.933, 5173.0], [(100.0, 'atm'), 2.240000e+11, 0.357, 8001.3], [(1000.0, 'atm'), 6.010000e+05, 2.09, 7895.6]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # Reaction 1453 pdep_arrhenius('C3H5-T + CH2O <=> C3H6 + HCO', [(0.001, 'atm'), 1.110000e+07, 1.09, 1807.2], [(0.01, 'atm'), 2.470000e+07, 0.993, 1994.9], [(0.1, 'atm'), 2.470000e+08, 0.704, 2596.2], [(1.0, 'atm'), 1.420000e+10, 0.209, 3934.2], [(10.0, 'atm'), 3.450000e+13, -0.726, 6944.3], [(100.0, 'atm'), 3.310000e+14, -0.866, 10965.7], [(1000.0, 'atm'), 1.650000e+01, 3.17, 9399.8]) # AUTHOR: !REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325-3346 # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_CH3O2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1454 pdep_arrhenius('IC4H7 + CH3O2 <=> IC4H7O + CH3O', [(0.01, 'atm'), 3.330000e+12, -0.158, -1417.0], [(0.1, 'atm'), 1.660000e+14, -0.642, -349.1], [(1.0, 'atm'), 2.595000e+17, -1.52, 2379.2], [(10.0, 'atm'), 9.780000e+14, -0.684, 3615.3], [(100.0, 'atm'), 5.470000e+03, 2.74, 1144.4]) # \AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: # Reaction 1455 pdep_arrhenius('IC4H7 + CH3O2 <=> IC4H7OOCH3', [(0.01, 'atm'), 1.910000e+31, -7.23, 1336.2], [(0.1, 'atm'), 6.310000e+42, -10.3, 5568.9], [(1.0, 'atm'), 1.030000e+45, -10.6, 7851.5], [(10.0, 'atm'), 2.790000e+37, -7.92, 6497.9], [(100.0, 'atm'), 3.400000e+29, -5.28, 4539.8]) # \AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: # Reaction 1456 pdep_arrhenius('IC4H7OOCH3 <=> IC4H7O + CH3O', [(0.01, 'atm'), 1.490000e+58, -13.9, 54266.9], [(0.1, 'atm'), 1.800000e+54, -12.4, 54193.8], [(1.0, 'atm'), 3.360000e+46, -9.81, 52468.5], [(10.0, 'atm'), 2.390000e+36, -6.54, 49429.0], [(100.0, 'atm'), 2.560000e+27, -3.61, 46333.1]) # \AUTHOR: !\REF: ANOLOGY WITH C3H5-A+HO2 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_IC4H7O2_PRODUCCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1457 pdep_arrhenius('IC4H7O2 + IC4H7 <=> IC4H7O + IC4H7O', [(0.01, 'atm'), 2.550000e+12, -0.158, -1417.0], [(0.1, 'atm'), 1.250000e+14, -0.642, -349.1], [(1.0, 'atm'), 1.940000e+17, -1.52, 2379.2], [(10.0, 'atm'), 7.330000e+14, -0.684, 3615.3], [(100.0, 'atm'), 4.100000e+03, 2.74, 1144.4]) # \AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 !\COMMENT: # Reaction 1458 pdep_arrhenius('IC4H7O2 + IC4H7 <=> IC4H7OOIC4H7', [(0.01, 'atm'), 4.780000e+30, -7.23, 1336.2], [(0.1, 'atm'), 1.580000e+42, -10.3, 5568.9], [(1.0, 'atm'), 2.580000e+44, -10.6, 7851.5], [(10.0, 'atm'), 6.980000e+36, -7.92, 6497.9], [(100.0, 'atm'), 3.600000e+31, -6.01, 6053.6]) # \AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 !\COMMENT: # Reaction 1459 pdep_arrhenius('IC4H7OOIC4H7 <=> IC4H7O + IC4H7O', [(0.01, 'atm'), 3.730000e+57, -13.9, 54266.9], [(0.1, 'atm'), 4.500000e+53, -12.4, 54193.8], [(1.0, 'atm'), 8.400000e+45, -9.81, 52468.5], [(10.0, 'atm'), 5.980000e+35, -6.54, 49429.0], [(100.0, 'atm'), 3.200000e+26, -3.61, 46333.1]) # \AUTHOR: !\ ANALOGY TO IC4H7+HO2 DIVIDED 4 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_RO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1460 reaction('IC4H7 + NC3H7O2 <=> IC4H7O + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1461 reaction('IC4H7 + PC4H9O2 <=> IC4H7O + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1462 reaction('IC4H7 + SC4H9O2 <=> IC4H7O + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1463 reaction('IC4H7 + IC3H7O2 <=> IC4H7O + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # Reaction 1464 reaction('IC4H7 + TC4H9O2 <=> IC4H7O + TC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1465 pdep_arrhenius('IC4H7 + IC4H7 <=> C3H4-A + AC5H10', [(1.0, 'atm'), 4.100000e+40, -9.3, 12470.0], [(4.0, 'atm'), 3.410000e+32, -6.8, 9180.0], [(10.0, 'atm'), 1.260000e+28, -5.5, 7410.0]) # \AUTHOR: \REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4750-4761 !\COMMENT: # Reaction 1466 pdep_arrhenius('IC4H7 + IC4H7 <=> H15DE25DM', [(0.039, 'atm'), 3.270000e+64, -15.935, 20230.0], [(0.078, 'atm'), 7.500000e+59, -14.49, 18600.0], [(0.156, 'atm'), 1.140000e+55, -12.995, 16700.0]) # AUTHOR: ! ANALOGY FROM PROPENE, DEVIDED BY 2.3 # Reaction 1467 reaction('H15DE25DM + H <=> H15DE25DM-S + H2', [1.420000e+06, 2.3151654, 2075.9558]) # \AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING # Reaction 1468 reaction('H15DE25DM + O2 <=> H15DE25DM-S + HO2', [4.000000e+14, 0.0, 38890.0]) # \AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING # Reaction 1469 reaction('H15DE25DM + O <=> H15DE25DM-S + OH', [1.592430e+11, 0.7, 13.0]) # \AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING # Reaction 1470 reaction('H15DE25DM + OH <=> H15DE25DM-S + H2O', [8.950000e+04, 2.6369657, -6.0]) # \AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING # Reaction 1471 reaction('H15DE25DM + HO2 <=> H15DE25DM-S + H2O2', [1.000000e+00, 3.8873669, 9386.3572]) # \AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING # Reaction 1472 reaction('H15DE25DM + CH3 <=> H15DE25DM-S + CH4', [1.000000e+00, 3.64902, 3374.052]) # \AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING # Reaction 1473 reaction('H15DE25DM + H <=> H15DE25DM-A + H2', [7.290000e+05, 2.455, 4361.2]) # \AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING # Reaction 1474 reaction('H15DE25DM + O2 <=> H15DE25DM-A + HO2', [1.860000e+09, 1.301, 40939.0]) # \AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING # Reaction 1475 reaction('H15DE25DM + O <=> H15DE25DM-A + OH', [1.050000e+12, 0.7, 5884.0]) # \AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING # Reaction 1476 reaction('H15DE25DM + OH <=> H15DE25DM-A + H2O', [2.530000e+05, 2.46, 729.44]) # \AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING # Reaction 1477 reaction('H15DE25DM + HO2 <=> H15DE25DM-A + H2O2', [2.920000e-01, 4.12, 12802.0]) # \AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING # Reaction 1478 reaction('H15DE25DM + CH3 <=> H15DE25DM-A + CH4', [4.420000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING # Reaction 1479 reaction('C3H5-T + B13DE2M <=> H15DE25DM-S', [7.070000e+03, 2.48, 6130.0]) # \AUTHOR: !\REF:C ZHOU ESTIMATEDG # Reaction 1480 reaction('C3H4-A + AC5H9-D <=> H15DE25DM-A', [2.840000e+04, 2.5, 8847.5]) # \AUTHOR: !\REF: C ZHOU CALCULATED AT QCISD(T)/CBS//M062X/6-311++G(D,P) LEVEL OF THEORY # Reaction 1481 reaction('H15DE25DM-S + HO2 <=> H15DE25DM-SO + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING # Reaction 1482 reaction('IC3H5CHO + IC4H7 <=> H15DE25DM-SO', [2.500000e+10, 0.0, 6329.74]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275 # Reaction 1483 reaction('C3H5-T + IC4H7CHO <=> H15DE25DM-SO', [2.500000e+10, 0.0, 15526.42]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275 # Reaction 1484 reaction('IC4H7CHO + OH => CH2CHO + C3H4-A + H2O', [5.064000e+07, 2.46, 729.44]) # \AUTHOR: !\REF: WARNING CAN YOU REFERENCE CW? !\COMMENT: WARNING # Reaction 1485 reaction('H15DE25DM-A + HO2 <=> H15DE25DM-AO + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: THE SAME AS ALLYL+HO2 # Reaction 1486 reaction('H15DE2M-T + CH2O <=> H15DE25DM-AO', [2.500000e+10, 0.0, 4786.58]) # \AUTHOR: !\REF: ESTIMATE BASED ON CURRAN IJCK 2006, 38, 250 # Reaction 1487 reaction('IC4H7 + C3H4-A <=> H15DE2M-T', [8.800000e+03, 2.48, 6130.0]) # \AUTHOR: !\REF: ESTIMATE BASED ON CURRAN IJCK 2006, 38, 250 # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RS_R_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1488 reaction('IC4H7-I1 + H <=> C3H4-A + CH4', [3.333000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !\COMMENT: # Reaction 1489 reaction('IC4H7-I1 + H <=> C3H4-P + CH4', [3.340000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 1490 reaction('IC4H7-I1 + O <=> C3H6 + HCO', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 1491 reaction('IC4H7-I1 + OH => C3H6 + HCO + H', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 1492 reaction('IC4H7-I1 + HO2 => C3H6 + HCO + OH', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 1493 reaction('IC4H7-I1 + HCO <=> IC4H8 + CO', [9.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 1494 reaction('IC4H7-I1 + CH3 <=> C3H4-P + C2H6', [1.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RS_O2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1495 reaction('IC4H7-I1 + O2 <=> CH3COCH3 + HCO', [3.100000e+31, -5.944, 5748.4]) # \AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: # Reaction 1496 reaction('IC4H7-I1 + O2 <=> TC3H6CHO + O', [5.380000e+18, -2.14, 5142.9]) # \AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: # Reaction 1497 reaction('IC4H7-I1 + O2 <=> IC3H5CHO + OH', [2.700000e+19, -2.14, 5142.9]) # \AUTHOR: !\REF: ANALOGY C2H3+O2 KLIPPENSTEIN !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RA_O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1498 reaction('IC4H7 + O2 <=> IC4H7O2', [1.090000e+10, 0.56725, 2290.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: HPL ONLY # Reaction 1499 reaction('IC4H7 + O <=> IC3H5CHO + H', [6.030000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: CURRAN ESTIMATE !\COMMENT: HPL ONLY # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RAO2_ISOMERISATION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1500 reaction('IC4H7O2 <=> IC4H6OOH-I', [1.410000e+05, 1.83586, 19820.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: # Reaction 1501 reaction('IC4H7O2 <=> CCYCCOOC-T1', [1.190000e+08, 0.80412, 28020.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: # Reaction 1502 reaction('IC4H7O2 <=> C2CYCOOC-I1', [1.070000e+08, 0.89161, 29720.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RAO2_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1503 reaction('IC4H7O2 <=> IC4H7O + O', [1.820000e+14, 0.0, 60620.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: # Reaction 1504 reaction('IC4H7O2 <=> IC3H5CHO + OH', [1.520000e+09, 1.02524, 39460.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RAO2_ISOMERISATION_PRODUCTS_DECOMP \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1505 reaction('IC4H6OOH-I <=> CVCYCCOC + OH', [6.820000e+12, -0.34545, 42140.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: # Reaction 1506 reaction('IC4H6OOH-I <=> C3H4-A + CH2O2H', [1.180000e+12, 0.91203, 51390.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: # Reaction 1507 reaction('IC4H6OOH-I <=> IC3H5CHO + OH', [2.420000e+09, 0.8739, 54090.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: # Reaction 1508 reaction('CCYCCOOC-T1 <=> CCYC2OCO', [4.560000e+11, 0.92729, 17470.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: # Reaction 1509 reaction('CCYCCOOC-T1 <=> CCYCCOOC-I2', [3.560000e+13, 0.0, 38820.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: # Reaction 1510 reaction('CCYCCOOC-I2 <=> CHOIC3H6O', [3.190000e+14, 0.0, 3000.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: # Reaction 1511 reaction('C2CYCOOC-I1 <=> IC3H5OOCH2', [4.410000e+13, -0.22618, 18500.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: # Reaction 1512 reaction('IC3H5OOCH2 <=> CH3COCH2 + CH2O', [1.410000e+10, 0.0, 1000.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: # Reaction 1513 reaction('CHOIC3H6O <=> CH3CHCHO + CH2O', [4.300000e+12, 0.0, 9780.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: # Reaction 1514 reaction('CCYC2OCO <=> CCYCCO-T1 + CH2O', [1.740000e+13, 0.0, 18150.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: # Reaction 1515 reaction('C2CYCOOC-I1 <=> CCYC2OCO', [1.210000e+13, 0.1018, 20320.0]) # \AUTHOR: !\REF: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RAO2_RAO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1516 reaction('IC4H7O2 + IC4H7O2 => IC4H7O + IC4H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: ALKANES ESTIMATED !\COMMENT: WHAT IS SOURCE OF RATE CONSTANT? # IC4H8+HO2<=>IC4H7+H2O2 DIVIDED BY 2 # Reaction 1517 reaction('IC4H7O2 + IC4H8 <=> IC4H7 + IC4H7OOH', [1.460000e-01, 4.12, 12802.0]) # \AUTHOR: !\REF: !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1518 pdep_arrhenius('IC4H8 + H <=> IC4H9', [(0.0013, 'atm'), 7.990000e+81, -23.161, 22239.0], [(0.04, 'atm'), 4.240000e+68, -18.427, 19665.0], [(1.0, 'atm'), 1.040000e+49, -11.5, 15359.0], [(10.0, 'atm'), 6.200000e+41, -8.892, 14637.0], options='duplicate') # AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 # PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/ # Reaction 1519 pdep_arrhenius('IC4H8 + H <=> IC4H9', [(0.0013, 'atm'), 1.850000e+26, -5.83, 3865.8], [(0.04, 'atm'), 2.820000e+30, -6.49, 5470.8], [(1.0, 'atm'), 3.780000e+28, -5.57, 5625.1], [(10.0, 'atm'), 1.460000e+25, -4.28, 5247.8], [(100.0, 'atm'), 4.220000e+27, -4.39, 9345.8], options='duplicate') # AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 # REF: REFIT TO ONE PARAMETER TO AVOID PROBLEMS WITH NEGATIVE K # Reaction 1520 pdep_arrhenius('IC4H8 + H <=> TC4H9', [(0.0013, 'atm'), 1.350000e+44, -10.68, 8196.4], [(0.04, 'atm'), 2.110000e+57, -14.23, 15147.0], [(1.0, 'atm'), 3.260000e+61, -14.94, 20161.0], [(10.0, 'atm'), 5.300000e+56, -13.12, 20667.0], [(100.0, 'atm'), 1.110000e+50, -10.8, 20202.0], options='duplicate') # AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 # Reaction 1521 pdep_arrhenius('IC4H8 + H <=> TC4H9', [(0.0013, 'atm'), 2.170000e+130, -32.58, 136140.0], [(0.04, 'atm'), 2.250000e+29, -5.84, 4241.9], [(1.0, 'atm'), 1.060000e+30, -5.63, 5613.4], [(10.0, 'atm'), 6.110000e+26, -4.44, 5182.3], [(100.0, 'atm'), 2.730000e+23, -3.26, 4597.0], options='duplicate') # AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 # DIVIDED BY 3 TO HAVE BETTER PREDICTION OF PROPENE IN FR # Reaction 1522 pdep_arrhenius('IC4H8 + H <=> C3H6 + CH3', [(0.0013, 'atm'), 5.130000e+08, 1.35, 2542.0], [(0.04, 'atm'), 2.630000e+10, 0.87, 3599.6], [(1.0, 'atm'), 8.900000e+11, 0.47, 5431.1], [(10.0, 'atm'), 3.080000e+22, -2.6, 12898.0], [(100.0, 'atm'), 4.400000e+22, -2.42, 16500.0], options='duplicate') # AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 # Reaction 1523 pdep_arrhenius('IC4H8 + H <=> C3H6 + CH3', [(0.0013, 'atm'), 7.700000e+02, 1.35, 2542.0], [(0.04, 'atm'), 3.940000e+04, 0.87, 3599.6], [(1.0, 'atm'), 1.340000e+06, 0.47, 5431.1], [(10.0, 'atm'), 4.130000e+04, 2.52, 3679.1], [(100.0, 'atm'), 8.370000e+02, 2.91, 3980.9], options='duplicate') # AUTHOR: !REF: MILLER AND KLIPPENSTEIN |J. PHYS. CHEM. A 2013, 117, 2718-2727 # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1524 reaction('IC4H8 + HO2 <=> TC4H9O2', [1.040000e-01, 3.45, 4338.0]) # \AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) !\COMMENT: # Reaction 1525 reaction('IC4H8 + HO2 <=> IC4H8O2H-T', [1.640000e+04, 2.43, 8300.0]) # \AUTHOR: !\ REF: VILLANO, S, M.; CARSTENSEN, H-H.; DEAN, A. M. J. PHYS. CHEM. A., 2013, 117, 6458. !\COMMENT: # Reaction 1526 pdep_arrhenius('IC4H8 + HO2 <=> TC4H8O2H-I', [(0.013, 'atm'), 6.670000e+14, -2.14, 14188.0], [(0.9869, 'atm'), 6.250000e+06, 0.64, 9073.0], [(9.869, 'atm'), 7.960000e+06, 0.82, 8771.0], [(98.69, 'atm'), 2.050000e+13, -0.82, 12919.0]) # \AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) !\COMMENT: # Reaction 1527 pdep_arrhenius('IC4H8 + HO2 <=> IC4H8O + OH', [(0.013, 'atm'), 1.180000e+04, 2.29, 11321.0], [(0.9869, 'atm'), 5.300000e+04, 2.1, 11797.0], [(9.869, 'atm'), 1.470000e+09, 0.83, 14808.0], [(98.69, 'atm'), 1.960000e+17, -1.45, 21195.0]) # \AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) !\COMMENT: # Reaction 1528 pdep_arrhenius('TC4H8O2H-I <=> IC4H8O + OH', [(0.013, 'atm'), 5.230000e+17, -2.97, 8215.0], [(0.9869, 'atm'), 4.390000e+22, -3.9, 11424.0], [(9.869, 'atm'), 4.000000e+25, -4.5, 13952.0], [(98.69, 'atm'), 1.210000e+27, -4.66, 16324.0]) # \AUTHOR: !\REF: ZADOR (J. PHYS. CHEM. A., 2011,115,10218) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1529 reaction('IC4H8 + O <=> IC3H7 + HCO', [7.450000e+06, 1.88, 183.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: # Reaction 1530 reaction('IC4H8 + O => CH2CO + CH3 + CH3', [3.050000e+06, 1.88, 183.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: # Reaction 1531 reaction('IC4H8 + O => IC3H6CO + H + H', [3.050000e+06, 1.88, 183.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1532 pdep_arrhenius('IC4H8 + OH <=> IC4H7OH + H', [(0.0013, 'atm'), 2.670000e+13, 0.05, 10611.0], [(0.01, 'atm'), 2.750000e+13, 0.05, 10623.0], [(0.013, 'atm'), 2.870000e+13, 0.04, 10634.0], [(0.025, 'atm'), 1.590000e+14, -0.16, 11125.0], [(0.1, 'atm'), 3.100000e+14, -0.22, 11407.0], [(0.1315, 'atm'), 3.780000e+14, -0.24, 11458.0], [(1.0, 'atm'), 9.150000e+07, 1.42, 10087.0], [(10.0, 'atm'), 3.660000e+05, 2.14, 10410.0], [(100.0, 'atm'), 8.190000e+02, 2.84, 10481.0]) # AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 # Reaction 1533 pdep_arrhenius('IC4H8 + OH <=> SC3H5OH + CH3', [(0.0013, 'atm'), 5.160000e+05, 1.65, 1233.0], [(0.01, 'atm'), 7.280000e+03, 2.1, 1162.0], [(0.013, 'atm'), 8.160000e+02, 2.48, 1128.0], [(0.025, 'atm'), 1.150000e+02, 2.8, 1152.0], [(0.1, 'atm'), 5.600000e+00, 3.21, 1208.0], [(0.1315, 'atm'), 3.080000e+00, 3.29, 1216.0], [(1.0, 'atm'), 4.520000e+03, 2.5, 3238.0], [(10.0, 'atm'), 9.640000e+18, -1.74, 13107.0], [(100.0, 'atm'), 1.320000e-01, 3.7, 3665.0]) # AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 # Reaction 1534 pdep_arrhenius('IC4H8 + OH <=> IC3H5OH + CH3', [(0.0013, 'atm'), 2.060000e+06, 1.65, 1233.0], [(0.01, 'atm'), 2.910000e+04, 2.1, 1162.0], [(0.013, 'atm'), 3.260000e+03, 2.48, 1128.0], [(0.025, 'atm'), 4.610000e+02, 2.8, 1152.0], [(0.1, 'atm'), 2.240000e+01, 3.21, 1208.0], [(0.1315, 'atm'), 1.230000e+01, 3.29, 1216.0], [(1.0, 'atm'), 1.810000e+04, 2.5, 3238.0], [(10.0, 'atm'), 3.860000e+19, -1.74, 13107.0], [(100.0, 'atm'), 5.280000e-01, 3.7, 3665.0]) # AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 # Reaction 1535 pdep_arrhenius('IC4H8 + OH <=> SC4H7OH-I + H', [(0.0013, 'atm'), 2.870000e+00, 2.92, 625.0], [(0.01, 'atm'), 4.840000e-01, 2.98, 704.0], [(0.013, 'atm'), 3.130000e-01, 3.04, 721.0], [(0.025, 'atm'), 9.330000e-03, 3.62, 677.0], [(0.1, 'atm'), 4.640000e-05, 4.48, 687.0], [(0.1315, 'atm'), 2.710000e-05, 4.56, 707.0], [(1.0, 'atm'), 7.650000e-07, 5.05, 874.0], [(10.0, 'atm'), 2.640000e+15, -0.8, 12728.0], [(100.0, 'atm'), 4.870000e-04, 4.32, 4020.0]) # AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 # Reaction 1536 pdep_arrhenius('IC4H8 + OH <=> CH3COCH3 + CH3', [(0.0013, 'atm'), 6.930000e+05, 1.49, -536.0], [(0.01, 'atm'), 5.940000e+03, 2.01, -560.0], [(0.013, 'atm'), 1.100000e+03, 2.22, -680.0], [(0.025, 'atm'), 1.070000e+02, 2.5, -759.0], [(0.1, 'atm'), 7.830000e-01, 3.1, -919.0], [(0.1315, 'atm'), 3.070000e-01, 3.22, -946.0], [(1.0, 'atm'), 3.160000e-04, 4.05, -1144.0], [(10.0, 'atm'), 7.590000e-06, 4.49, -680.0], [(100.0, 'atm'), 5.450000e-05, 4.22, 1141.0]) # AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 # Reaction 1537 pdep_arrhenius('IC4H8 + OH <=> IC4H8OH-IT', [(0.0013, 'atm'), 2.300000e+78, -20.7, 32402.0], [(0.01, 'atm'), 2.740000e+77, -20.0, 33874.0], [(0.013, 'atm'), 1.070000e+76, -19.58, 32874.0], [(0.025, 'atm'), 3.680000e+73, -18.79, 31361.0], [(0.1, 'atm'), 1.040000e+68, -17.01, 27909.0], [(0.1315, 'atm'), 7.230000e+66, -16.64, 27162.0], [(1.0, 'atm'), 1.950000e+59, -14.17, 23079.0], [(10.0, 'atm'), 7.580000e+53, -12.23, 22976.0], [(100.0, 'atm'), 1.430000e+48, -10.23, 23772.0], options='duplicate') # AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 # Reaction 1538 pdep_arrhenius('IC4H8 + OH <=> IC4H8OH-IT', [(0.0013, 'atm'), 6.410000e+59, -15.84, 11594.0], [(0.01, 'atm'), 7.280000e+59, -15.51, 12898.0], [(0.013, 'atm'), 2.790000e+59, -15.34, 12913.0], [(0.025, 'atm'), 2.650000e+58, -14.93, 12936.0], [(0.1, 'atm'), 1.350000e+56, -14.04, 12945.0], [(0.1315, 'atm'), 3.980000e+55, -13.85, 12887.0], [(1.0, 'atm'), 1.550000e+50, -12.04, 11493.0], [(10.0, 'atm'), 6.410000e+41, -9.35, 8921.0], [(100.0, 'atm'), 2.300000e+32, -6.31, 6088.0], options='duplicate') # AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 # Reaction 1539 pdep_arrhenius('IC4H8 + OH <=> IC4H8OH-TI', [(0.0013, 'atm'), 2.140000e+59, -15.84, 11594.0], [(0.01, 'atm'), 2.430000e+59, -15.51, 12898.0], [(0.013, 'atm'), 9.300000e+58, -15.34, 12913.0], [(0.025, 'atm'), 8.830000e+57, -14.93, 12936.0], [(0.1, 'atm'), 4.500000e+55, -14.04, 12945.0], [(0.1315, 'atm'), 1.330000e+55, -13.85, 12887.0], [(1.0, 'atm'), 5.180000e+49, -12.04, 11493.0], [(10.0, 'atm'), 2.140000e+41, -9.35, 8921.0], [(100.0, 'atm'), 7.650000e+31, -6.31, 6088.0], options='duplicate') # AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 # Reaction 1540 pdep_arrhenius('IC4H8 + OH <=> IC4H8OH-TI', [(0.0013, 'atm'), 7.680000e+77, -20.7, 32402.0], [(0.01, 'atm'), 9.130000e+76, -20.0, 33874.0], [(0.013, 'atm'), 3.550000e+75, -19.58, 32874.0], [(0.025, 'atm'), 1.230000e+73, -18.79, 31361.0], [(0.1, 'atm'), 3.450000e+67, -17.01, 27909.0], [(0.1315, 'atm'), 2.410000e+66, -16.64, 27162.0], [(1.0, 'atm'), 6.500000e+58, -14.17, 23079.0], [(10.0, 'atm'), 2.530000e+53, -12.23, 22976.0], [(100.0, 'atm'), 4.780000e+47, -10.23, 23772.0], options='duplicate') # AUTHOR: ! ANALOGY TO C3H6+OH !\COMMENT: ! KEEP TOTAL THE SAME, BRANCHING RATIO 75:25 # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \ROH_O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1541 pdep_arrhenius('IC4H8OH-IT + O2 <=> TQJC4H8OH', [(0.001, 'atm'), 1.050000e+114, -33.81, 24741.0], [(0.01, 'atm'), 2.130000e+114, -33.44, 26448.0], [(0.1, 'atm'), 1.620000e+110, -31.75, 26612.0], [(1.0, 'atm'), 6.000000e+101, -28.79, 25197.0], [(10.0, 'atm'), 5.360000e+89, -24.76, 22402.0], [(40.0, 'atm'), 1.550000e+81, -21.95, 20197.0], [(100.0, 'atm'), 1.510000e+75, -20.0, 18578.0], [(200.0, 'atm'), 3.160000e+70, -18.48, 17287.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1542 pdep_arrhenius('IC4H8OH-IT + O2 <=> IC4H7OH + HO2', [(0.001, 'atm'), 1.210000e+26, -5.09, 5755.0], [(0.01, 'atm'), 1.410000e+31, -6.55, 8781.0], [(0.1, 'atm'), 5.080000e+34, -7.53, 11702.0], [(1.0, 'atm'), 1.670000e+34, -7.27, 13418.0], [(10.0, 'atm'), 2.820000e+28, -5.41, 13318.0], [(40.0, 'atm'), 2.500000e+22, -3.52, 12314.0], [(100.0, 'atm'), 2.820000e+17, -1.99, 11286.0], [(200.0, 'atm'), 1.930000e+13, -0.71, 10340.0], options='duplicate') # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1543 pdep_arrhenius('IC4H8OH-IT + O2 <=> IC4H7OH + HO2', [(0.001, 'atm'), 2.450000e+21, -4.19, 6837.0], [(0.01, 'atm'), 1.400000e+30, -6.75, 11554.0], [(0.1, 'atm'), 9.110000e+39, -9.56, 17834.0], [(1.0, 'atm'), 5.160000e+42, -10.17, 22412.0], [(10.0, 'atm'), 6.070000e+32, -6.94, 22738.0], [(40.0, 'atm'), 3.880000e+20, -3.14, 20677.0], [(100.0, 'atm'), 3.320000e+10, -0.03, 18552.0], [(200.0, 'atm'), 1.220000e+02, 2.57, 16623.0], options='duplicate') # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1544 pdep_arrhenius('IC4H8OH-IT + O2 <=> SC4H7OH-I + HO2', [(0.001, 'atm'), 1.260000e+25, -4.69, 5755.0], [(0.01, 'atm'), 1.440000e+30, -6.15, 8785.0], [(0.1, 'atm'), 4.780000e+33, -7.11, 11695.0], [(1.0, 'atm'), 1.400000e+33, -6.84, 13395.0], [(10.0, 'atm'), 2.120000e+27, -4.96, 13277.0], [(40.0, 'atm'), 1.780000e+21, -3.07, 12265.0], [(100.0, 'atm'), 1.970000e+16, -1.53, 11234.0], [(200.0, 'atm'), 1.320000e+12, -0.25, 10285.0], options='duplicate') # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1545 pdep_arrhenius('IC4H8OH-IT + O2 <=> SC4H7OH-I + HO2', [(0.001, 'atm'), 3.220000e+23, -4.69, 5341.0], [(0.01, 'atm'), 4.800000e+28, -6.18, 8461.0], [(0.1, 'atm'), 1.710000e+32, -7.16, 11410.0], [(1.0, 'atm'), 1.530000e+32, -7.02, 13378.0], [(10.0, 'atm'), 5.550000e+29, -6.14, 15100.0], [(40.0, 'atm'), 1.720000e+26, -4.97, 15849.0], [(100.0, 'atm'), 4.460000e+21, -3.51, 15644.0], [(200.0, 'atm'), 5.060000e+16, -1.96, 14979.0], options='duplicate') # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1546 pdep_arrhenius('IC4H8OH-IT + O2 <=> TQC4H8OI', [(0.001, 'atm'), 6.360000e+104, -33.74, 22390.0], [(0.01, 'atm'), 7.960000e+103, -33.01, 22966.0], [(0.1, 'atm'), 6.990000e+96, -30.48, 20584.0], [(1.0, 'atm'), 1.040000e+88, -27.47, 16629.0], [(10.0, 'atm'), 3.130000e+96, -29.62, 20346.0], [(40.0, 'atm'), 2.790000e+105, -32.04, 24971.0], [(100.0, 'atm'), 4.640000e+109, -33.12, 27657.0], [(200.0, 'atm'), 2.060000e+111, -33.48, 29197.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1547 pdep_arrhenius('IC4H8OH-IT + O2 => CH3COCH3 + CH2O + OH', [(0.001, 'atm'), 3.030000e+37, -8.35, 6940.0], [(0.01, 'atm'), 1.070000e+42, -9.64, 9965.0], [(0.1, 'atm'), 9.220000e+43, -10.12, 12427.0], [(1.0, 'atm'), 1.140000e+42, -9.42, 13806.0], [(10.0, 'atm'), 1.800000e+38, -8.13, 15131.0], [(40.0, 'atm'), 1.610000e+34, -6.8, 15691.0], [(100.0, 'atm'), 7.000000e+29, -5.41, 15552.0], [(200.0, 'atm'), 3.740000e+25, -4.06, 15118.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1548 pdep_arrhenius('IC4H8OH-IT + O2 <=> QC4H7OHP', [(0.001, 'atm'), 1.180000e+118, -37.6, 26229.0], [(0.01, 'atm'), 1.910000e+131, -40.73, 34079.0], [(0.1, 'atm'), 5.810000e+138, -42.17, 40750.0], [(1.0, 'atm'), 5.050000e+134, -40.19, 43580.0], [(10.0, 'atm'), 2.070000e+117, -34.26, 41516.0], [(40.0, 'atm'), 1.710000e+101, -29.04, 38094.0], [(100.0, 'atm'), 1.250000e+89, -25.15, 35203.0], [(200.0, 'atm'), 2.980000e+79, -22.09, 32802.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1549 pdep_arrhenius('IC4H8OH-IT + O2 <=> CCY(CCO)COH + OH', [(0.001, 'atm'), 2.110000e+18, -2.87, 6870.0], [(0.01, 'atm'), 3.020000e+27, -5.54, 11842.0], [(0.1, 'atm'), 1.360000e+37, -8.29, 18165.0], [(1.0, 'atm'), 1.210000e+39, -8.66, 22517.0], [(10.0, 'atm'), 1.530000e+28, -5.13, 22530.0], [(40.0, 'atm'), 2.720000e+15, -1.16, 20283.0], [(100.0, 'atm'), 1.060000e+05, 2.06, 18044.0], [(200.0, 'atm'), 2.300000e-04, 4.73, 16037.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1550 pdep_arrhenius('IC4H8OH-IT + O2 <=> TQC4H7OHI', [(0.001, 'atm'), 1.760000e+53, -19.87, 9019.0], [(0.01, 'atm'), 4.680000e+67, -23.92, 11892.0], [(0.1, 'atm'), 2.070000e+91, -30.58, 17347.0], [(1.0, 'atm'), 2.840000e+100, -32.4, 20041.0], [(10.0, 'atm'), 1.160000e+115, -35.81, 27656.0], [(40.0, 'atm'), 4.870000e+123, -37.83, 33314.0], [(100.0, 'atm'), 7.950000e+124, -37.82, 35683.0], [(200.0, 'atm'), 4.580000e+122, -36.86, 36374.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1551 pdep_arrhenius('IC4H8OH-IT + O2 <=> C2CY(COC)OH + OH', [(0.001, 'atm'), 1.420000e+32, -6.95, 6210.0], [(0.01, 'atm'), 5.190000e+36, -8.24, 9233.0], [(0.1, 'atm'), 5.770000e+38, -8.76, 11715.0], [(1.0, 'atm'), 2.860000e+36, -7.95, 12823.0], [(10.0, 'atm'), 1.370000e+32, -6.51, 13646.0], [(40.0, 'atm'), 2.150000e+29, -5.56, 14541.0], [(100.0, 'atm'), 1.200000e+26, -4.51, 14778.0], [(200.0, 'atm'), 3.310000e+22, -3.37, 14606.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1552 pdep_arrhenius('TQJC4H8OH <=> IC4H7OH + HO2', [(0.001, 'atm'), 9.730000e+65, -18.5, 42975.0], [(0.01, 'atm'), 1.040000e+64, -17.25, 44419.0], [(0.1, 'atm'), 7.900000e+59, -15.59, 44504.0], [(1.0, 'atm'), 9.350000e+53, -13.49, 43566.0], [(10.0, 'atm'), 4.130000e+44, -10.39, 41279.0], [(40.0, 'atm'), 6.570000e+38, -8.49, 39745.0], [(100.0, 'atm'), 8.320000e+34, -7.23, 38675.0], [(200.0, 'atm'), 9.460000e+31, -6.28, 37849.0], options='duplicate') # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1553 pdep_arrhenius('TQJC4H8OH <=> IC4H7OH + HO2', [(0.001, 'atm'), 5.270000e+64, -18.0, 42872.0], [(0.01, 'atm'), 4.820000e+62, -16.74, 44284.0], [(0.1, 'atm'), 3.420000e+58, -15.07, 44348.0], [(1.0, 'atm'), 4.050000e+52, -12.97, 43402.0], [(10.0, 'atm'), 1.930000e+43, -9.88, 41120.0], [(40.0, 'atm'), 3.280000e+37, -7.99, 39593.0], [(100.0, 'atm'), 4.350000e+33, -6.74, 38527.0], [(200.0, 'atm'), 5.130000e+30, -5.79, 37706.0], options='duplicate') # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1554 pdep_arrhenius('TQJC4H8OH <=> TQC4H8OI', [(0.001, 'atm'), 3.780000e+50, -12.91, 31539.0], [(0.01, 'atm'), 1.420000e+45, -10.94, 30864.0], [(0.1, 'atm'), 1.500000e+40, -9.21, 29932.0], [(1.0, 'atm'), 3.120000e+35, -7.64, 28864.0], [(10.0, 'atm'), 2.730000e+29, -5.67, 27243.0], [(40.0, 'atm'), 8.880000e+25, -4.54, 26272.0], [(100.0, 'atm'), 4.600000e+23, -3.8, 25622.0], [(200.0, 'atm'), 9.080000e+21, -3.25, 25131.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1555 pdep_arrhenius('TQJC4H8OH <=> QC4H7OHP', [(0.001, 'atm'), 9.160000e+62, -18.02, 45297.0], [(0.01, 'atm'), 2.560000e+62, -17.1, 47393.0], [(0.1, 'atm'), 1.250000e+59, -15.61, 47984.0], [(1.0, 'atm'), 1.970000e+53, -13.49, 47281.0], [(10.0, 'atm'), 1.910000e+43, -10.15, 44926.0], [(40.0, 'atm'), 7.680000e+36, -8.05, 43267.0], [(100.0, 'atm'), 3.490000e+32, -6.64, 42089.0], [(200.0, 'atm'), 1.770000e+29, -5.57, 41173.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1556 pdep_arrhenius('TQJC4H8OH <=> TQC4H7OHI', [(0.001, 'atm'), 9.570000e+58, -15.99, 38293.0], [(0.01, 'atm'), 7.270000e+54, -14.25, 38593.0], [(0.1, 'atm'), 8.300000e+49, -12.44, 38031.0], [(1.0, 'atm'), 1.900000e+44, -10.51, 36905.0], [(10.0, 'atm'), 2.180000e+36, -7.9, 34865.0], [(40.0, 'atm'), 4.100000e+31, -6.36, 33581.0], [(100.0, 'atm'), 3.000000e+28, -5.35, 32704.0], [(200.0, 'atm'), 1.340000e+26, -4.59, 32035.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1557 pdep_arrhenius('TQC4H8OI => CH3COCH3 + CH2O + OH', [(0.001, 'atm'), 8.090000e+38, -9.91, 19096.0], [(0.01, 'atm'), 9.090000e+39, -9.93, 19135.0], [(0.1, 'atm'), 1.890000e+41, -10.02, 19407.0], [(1.0, 'atm'), 7.470000e+23, -4.1, 14658.0], [(10.0, 'atm'), 2.950000e+33, -6.75, 18685.0], [(40.0, 'atm'), 4.240000e+36, -7.56, 20307.0], [(100.0, 'atm'), 7.830000e+36, -7.54, 20747.0], [(200.0, 'atm'), 7.630000e+35, -7.17, 20641.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1558 pdep_arrhenius('QC4H7OHP <=> IC4H7OH + HO2', [(0.001, 'atm'), 3.290000e+57, -15.64, 28576.0], [(0.01, 'atm'), 9.650000e+58, -15.75, 29927.0], [(0.1, 'atm'), 2.190000e+50, -12.66, 28547.0], [(1.0, 'atm'), 1.670000e+49, -12.05, 29204.0], [(10.0, 'atm'), 7.080000e+40, -9.26, 27188.0], [(40.0, 'atm'), 1.320000e+30, -5.82, 24071.0], [(100.0, 'atm'), 1.150000e+30, -5.8, 24053.0], [(200.0, 'atm'), 1.120000e+30, -5.8, 24050.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1559 pdep_arrhenius('QC4H7OHP <=> CCY(CCO)COH + OH', [(0.001, 'atm'), 1.110000e+51, -12.97, 28497.0], [(0.01, 'atm'), 5.580000e+51, -12.87, 29529.0], [(0.1, 'atm'), 3.030000e+44, -10.28, 28326.0], [(1.0, 'atm'), 1.420000e+44, -9.98, 28986.0], [(10.0, 'atm'), 9.690000e+37, -7.93, 27491.0], [(40.0, 'atm'), 5.900000e+29, -5.3, 25095.0], [(100.0, 'atm'), 5.270000e+29, -5.29, 25081.0], [(200.0, 'atm'), 5.150000e+29, -5.28, 25078.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1560 pdep_arrhenius('TQC4H7OHI <=> C2CY(COC)OH + OH', [(0.001, 'atm'), 1.100000e+31, -7.21, 14640.0], [(0.01, 'atm'), 1.370000e+32, -7.24, 14716.0], [(0.1, 'atm'), 3.340000e+33, -7.35, 15127.0], [(1.0, 'atm'), 1.860000e+23, -3.68, 12864.0], [(10.0, 'atm'), 9.880000e+31, -6.23, 16040.0], [(40.0, 'atm'), 1.250000e+34, -6.78, 17056.0], [(100.0, 'atm'), 7.730000e+33, -6.67, 17176.0], [(200.0, 'atm'), 2.130000e+33, -6.45, 17170.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1561 pdep_arrhenius('TQC4H7OHI <=> SC4H7OH-I + HO2', [(0.001, 'atm'), 6.010000e+27, -7.27, 14658.0], [(0.01, 'atm'), 7.780000e+28, -7.3, 14733.0], [(0.1, 'atm'), 3.270000e+30, -7.48, 15191.0], [(1.0, 'atm'), 2.810000e+17, -2.82, 12336.0], [(10.0, 'atm'), 1.920000e+26, -5.22, 16146.0], [(40.0, 'atm'), 7.610000e+27, -5.49, 17483.0], [(100.0, 'atm'), 1.910000e+26, -4.86, 17429.0], [(200.0, 'atm'), 2.940000e+24, -4.18, 17285.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1562 pdep_arrhenius('IC4H8OH-TI + O2 <=> IQJC4H8OH', [(0.001, 'atm'), 3.340000e+111, -32.67, 25143.0], [(0.01, 'atm'), 4.840000e+107, -31.05, 25460.0], [(0.1, 'atm'), 2.410000e+100, -28.42, 24474.0], [(1.0, 'atm'), 4.550000e+89, -24.78, 22176.0], [(10.0, 'atm'), 1.140000e+76, -20.31, 18721.0], [(40.0, 'atm'), 9.250000e+66, -17.35, 16238.0], [(100.0, 'atm'), 6.200000e+60, -15.36, 14499.0], [(200.0, 'atm'), 1.300000e+56, -13.86, 13159.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1563 pdep_arrhenius('IC4H8OH-TI + O2 <=> IC3H6OHCHO + OH', [(0.001, 'atm'), 1.590000e+15, -1.63, 8947.0], [(0.01, 'atm'), 5.070000e+20, -3.24, 11938.0], [(0.1, 'atm'), 5.000000e+25, -4.66, 15251.0], [(1.0, 'atm'), 3.180000e+26, -4.79, 17388.0], [(10.0, 'atm'), 6.000000e+20, -2.95, 17297.0], [(40.0, 'atm'), 1.700000e+14, -0.91, 16099.0], [(100.0, 'atm'), 7.910000e+08, 0.73, 14913.0], [(200.0, 'atm'), 3.030000e+04, 2.08, 13854.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1564 pdep_arrhenius('IC4H8OH-TI + O2 <=> IQC4H8OT', [(0.001, 'atm'), 1.120000e+102, -32.4, 23496.0], [(0.01, 'atm'), 4.230000e+95, -30.04, 22067.0], [(0.1, 'atm'), 3.450000e+83, -26.08, 17114.0], [(1.0, 'atm'), 8.160000e+82, -25.61, 16198.0], [(10.0, 'atm'), 1.040000e+97, -29.54, 22648.0], [(40.0, 'atm'), 7.250000e+103, -31.42, 26487.0], [(100.0, 'atm'), 2.480000e+106, -32.06, 28397.0], [(200.0, 'atm'), 1.390000e+107, -32.2, 29446.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1565 pdep_arrhenius('IC4H8OH-TI + O2 => CH3COCH3 + CH2O + OH', [(0.001, 'atm'), 4.390000e+48, -11.88, 11603.0], [(0.01, 'atm'), 9.820000e+50, -12.49, 14143.0], [(0.1, 'atm'), 3.430000e+49, -11.94, 15561.0], [(1.0, 'atm'), 2.430000e+45, -10.56, 16415.0], [(10.0, 'atm'), 4.980000e+39, -8.68, 17473.0], [(40.0, 'atm'), 7.990000e+33, -6.83, 17502.0], [(100.0, 'atm'), 1.020000e+29, -5.28, 17165.0], [(200.0, 'atm'), 7.180000e+24, -3.99, 16747.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1566 pdep_arrhenius('IC4H8OH-TI + O2 <=> CH3 + C3KET21', [(0.001, 'atm'), 2.910000e+40, -9.23, 10830.0], [(0.01, 'atm'), 9.660000e+43, -10.2, 13698.0], [(0.1, 'atm'), 1.340000e+44, -10.13, 15661.0], [(1.0, 'atm'), 2.570000e+41, -9.18, 17047.0], [(10.0, 'atm'), 1.820000e+36, -7.46, 18330.0], [(40.0, 'atm'), 8.820000e+29, -5.44, 18205.0], [(100.0, 'atm'), 1.740000e+24, -3.65, 17600.0], [(200.0, 'atm'), 2.160000e+19, -2.12, 16925.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1567 pdep_arrhenius('IC4H8OH-TI + O2 <=> IQC4H7OHT', [(0.001, 'atm'), 1.030000e+115, -35.13, 25407.0], [(0.01, 'atm'), 1.100000e+129, -38.89, 32891.0], [(0.1, 'atm'), 5.150000e+135, -40.38, 38573.0], [(1.0, 'atm'), 7.270000e+129, -38.13, 39933.0], [(10.0, 'atm'), 4.500000e+112, -32.49, 37045.0], [(40.0, 'atm'), 7.720000e+97, -27.79, 33612.0], [(100.0, 'atm'), 5.170000e+86, -24.26, 30799.0], [(200.0, 'atm'), 4.700000e+77, -21.41, 28440.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1568 pdep_arrhenius('IC4H8OH-TI + O2 => IC3H5OH + CH2O + OH', [(0.001, 'atm'), 5.100000e+24, -4.31, 13009.0], [(0.01, 'atm'), 6.910000e+33, -6.97, 17935.0], [(0.1, 'atm'), 1.740000e+41, -9.03, 23613.0], [(1.0, 'atm'), 2.260000e+36, -7.32, 25633.0], [(10.0, 'atm'), 3.150000e+17, -1.4, 22782.0], [(40.0, 'atm'), 9.350000e+00, 3.71, 19114.0], [(100.0, 'atm'), 5.590000e-12, 7.46, 16156.0], [(200.0, 'atm'), 1.270000e-21, 10.41, 13733.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1569 pdep_arrhenius('IC4H8OH-TI + O2 <=> CCY(CCOC)OH + OH', [(0.001, 'atm'), 3.060000e+33, -7.24, 11476.0], [(0.01, 'atm'), 6.560000e+42, -9.92, 17197.0], [(0.1, 'atm'), 8.240000e+46, -10.95, 22090.0], [(1.0, 'atm'), 4.480000e+38, -8.22, 23019.0], [(10.0, 'atm'), 1.010000e+18, -1.77, 19496.0], [(40.0, 'atm'), 1.160000e+01, 3.44, 15637.0], [(100.0, 'atm'), 4.850000e-12, 7.23, 12599.0], [(200.0, 'atm'), 8.640000e-22, 10.21, 10126.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1570 pdep_arrhenius('IQJC4H8OH <=> IC3H6OHCHO + OH', [(0.001, 'atm'), 3.580000e+71, -20.62, 52656.0], [(0.01, 'atm'), 9.670000e+71, -20.08, 54935.0], [(0.1, 'atm'), 3.390000e+67, -18.18, 55330.0], [(1.0, 'atm'), 7.260000e+58, -15.09, 54016.0], [(10.0, 'atm'), 4.570000e+46, -11.01, 51172.0], [(40.0, 'atm'), 4.310000e+38, -8.38, 49054.0], [(100.0, 'atm'), 2.120000e+33, -6.66, 47587.0], [(200.0, 'atm'), 2.720000e+29, -5.41, 46486.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1571 pdep_arrhenius('IQJC4H8OH <=> IQC4H8OT', [(0.001, 'atm'), 1.040000e+45, -11.2, 31755.0], [(0.01, 'atm'), 2.900000e+40, -9.62, 30945.0], [(0.1, 'atm'), 4.850000e+35, -8.01, 29850.0], [(1.0, 'atm'), 2.620000e+30, -6.28, 28498.0], [(10.0, 'atm'), 3.370000e+24, -4.37, 26873.0], [(40.0, 'atm'), 9.750000e+20, -3.23, 25861.0], [(100.0, 'atm'), 5.610000e+18, -2.52, 25208.0], [(200.0, 'atm'), 1.440000e+17, -2.01, 24740.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1572 pdep_arrhenius('IQJC4H8OH <=> IQC4H7OHT', [(0.001, 'atm'), 1.360000e+50, -12.93, 36743.0], [(0.01, 'atm'), 3.360000e+45, -11.27, 36143.0], [(0.1, 'atm'), 1.130000e+40, -9.41, 34990.0], [(1.0, 'atm'), 5.930000e+33, -7.33, 33438.0], [(10.0, 'atm'), 4.240000e+26, -5.0, 31502.0], [(40.0, 'atm'), 1.970000e+22, -3.61, 30275.0], [(100.0, 'atm'), 3.430000e+19, -2.72, 29477.0], [(200.0, 'atm'), 3.690000e+17, -2.09, 28900.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1573 pdep_arrhenius('IQC4H7OHT => IC3H5OH + CH2O + OH', [(0.001, 'atm'), 4.250000e+16, -3.66, 19364.0], [(0.01, 'atm'), 2.980000e+33, -8.01, 27106.0], [(0.1, 'atm'), 3.460000e+38, -8.83, 31412.0], [(1.0, 'atm'), 7.070000e+28, -5.46, 29633.0], [(10.0, 'atm'), 2.010000e+13, -0.43, 25278.0], [(40.0, 'atm'), 1.430000e+13, -0.38, 25238.0], [(100.0, 'atm'), 1.380000e+13, -0.38, 25234.0], [(200.0, 'atm'), 1.370000e+13, -0.37, 25233.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1574 pdep_arrhenius('IQC4H7OHT <=> CCY(CCOC)OH + OH', [(0.001, 'atm'), 1.120000e+25, -5.59, 19349.0], [(0.01, 'atm'), 7.200000e+32, -7.6, 23093.0], [(0.1, 'atm'), 2.220000e+34, -7.65, 25130.0], [(1.0, 'atm'), 2.400000e+27, -5.28, 23663.0], [(10.0, 'atm'), 2.240000e+17, -2.04, 20810.0], [(40.0, 'atm'), 1.820000e+17, -2.01, 20786.0], [(100.0, 'atm'), 1.780000e+17, -2.01, 20783.0], [(200.0, 'atm'), 1.770000e+17, -2.01, 20782.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1575 pdep_arrhenius('IQC4H7OHT <=> IC4H7OOH + OH', [(0.001, 'atm'), 6.070000e+13, -4.21, 22478.0], [(0.01, 'atm'), 9.740000e+39, -10.89, 33616.0], [(0.1, 'atm'), 2.180000e+49, -12.65, 40359.0], [(1.0, 'atm'), 3.320000e+37, -8.42, 38539.0], [(10.0, 'atm'), 2.340000e+16, -1.56, 32712.0], [(40.0, 'atm'), 1.440000e+16, -1.49, 32656.0], [(100.0, 'atm'), 1.380000e+16, -1.48, 32651.0], [(200.0, 'atm'), 1.370000e+16, -1.48, 32649.0]) # AUTHOR: ! REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1576 reaction('IQC4H8OT => CH3COCH3 + CH2O + OH', [3.640000e+09, 1.3, 23700.0]) # \AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. !\COMMENT: # Reaction 1577 reaction('IQC4H8OT <=> CH3 + C3KET21', [4.950000e+10, 0.83, 27900.0]) # \AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. !\COMMENT: # Reaction 1578 reaction('IQC4H7OHT <=> CH2COHCH2OOH + CH3', [4.950000e+10, 0.83, 27900.0]) # \AUTHOR: !REF: VILLANO, L. HUYNH, H-H CARTENSEN, A M. DEAN., J. PHYS. CHEM A, 2012, 116, 5068. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \O2ROH_O2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1579 reaction('TQC4H7OHIO2 <=> TQC4H7OHIQ-I', [2.560000e+12, -0.13, 34360.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1580 reaction('TQC4H7OHIQ-I => HO2CHO + CH3COCH3 + OH', [5.819000e+05, 2.4, 22790.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1581 reaction('TQC4H7OHIQ-I <=> IC4KETIT + HO2', [1.829000e+10, 0.79, 15100.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1582 reaction('IC4KETIT => CH3COCH3 + HCO + OH', [9.500000e+15, 0.0, 42540.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1583 reaction('IC4KETIT + OH <=> TC3H6O2HCO + H2O', [6.132995e+04, 2.65419, -4586.4]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1584 reaction('IC4KETIT + HO2 <=> TC3H6O2HCO + H2O2', [1.177300e-04, 4.91966, 3684.2744]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1585 reaction('TC3H6O2HCO => CH3COCH3 + CO + OH', [1.278000e+20, -1.89, 34460.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1586 reaction('TQC4H7OHIO2 <=> TQC4H7OHIQ-P', [5.690000e+08, 0.78, 21850.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1587 reaction('TQC4H7OHIQ-P <=> IC3H5COHQ + HO2', [1.830000e+10, 0.79, 15100.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1588 reaction('TQC4H7OHIQ-P <=> CH2CQCOHQ + CH3', [5.380000e+11, 0.07, 24800.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1589 reaction('TQC4H7OHIQ-P => IC3H5Q + HOCHO + OH', [5.380000e+11, 0.07, 24800.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1590 reaction('TQC4H7OHIQ-P <=> COHQCYC(COC) + OH', [2.280000e+08, 1.29, 9890.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1591 reaction('TQC4H7OHIQ-P <=> QCYC(CCOC)OH + OH', [4.580000e+15, -1.08, 18440.0]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1592 reaction('IC3H5COHQ => HOCHO + C3H5-T + OH', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1593 reaction('CH2CQCOHQ => HOCHO + CH2CO + 2 OH', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1594 reaction('CH2CQCOHQ => HCO + CH2CO + 3 OH', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1595 reaction('IC3H5Q => CH2CO + CH3 + OH', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1596 reaction('COHQCYC(COC) => HOCHO + CH2O + C2H3 + OH', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1597 reaction('QCYC(CCOC)OH => HOCHO + CH2CO + CH3 + OH', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !\REF: C ZHOU ESTIMATED SECOND-O2 ADDITION FROM F. GOLDSMITH CALCULATION. !\COMMENT: ! ANALOGY TO O2+QOOH_2 # Reaction 1598 reaction('TQC4H7OHIO2 <=> TQC4H7OHTO2', [2.956000e+09, 0.04, 16350.0]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1599 reaction('TQC4H7OHTO2 <=> HOCOCQ(CH3)2 + OH', [1.750000e+08, 1.7, 26000.0]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1600 reaction('HOCOCQ(CH3)2 => CO + CH3COCH3 + 2 OH', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1601 reaction('IQC4H7OHTO2 <=> IQC4H7OHTQ-P', [2.063000e+07, 1.0, 21070.0]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1602 reaction('IQC4H7OHTQ-P => OH + CH2O + CH2COHCH2OOH', [1.200000e+10, 0.35, 15700.0]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1603 reaction('CH2COHCH2OOH => OH + CH2O + CH2CO + H', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1604 pdep_arrhenius('IQC4H7OHTQ-P <=> OH + IC4H6Q2-II', [(0.01, 'atm'), 2.530000e+40, -9.91, 32631.4], [(0.1, 'atm'), 2.540000e+37, -8.72, 32909.5], [(1.0, 'atm'), 1.120000e+31, -6.53, 31806.6], [(10.0, 'atm'), 1.980000e+21, -3.34, 29137.8], [(100.0, 'atm'), 1.950000e+10, 0.154, 25612.0]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1605 reaction('IC4H6Q2-II => OH + CH2O + HO2 + C3H4-A', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1606 reaction('IQC4H7OHTO2 <=> IQC4H8OTQ-I', [4.130000e+07, 1.0, 21070.0]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1607 reaction('IQC4H8OTQ-I => OH + CH2O + C3KET21', [1.200000e+10, 0.35, 15700.0]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1608 reaction('IQC4H8OTQ-I <=> CH3 + CO(CH2OOH)2', [2.740000e+13, 0.24, 29830.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1609 reaction('CO(CH2OOH)2 => 2 OH + 2 CH2O + CO', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1610 reaction('IQC4H7OHTO2 <=> CHOC(CH3)OHCH2Q + OH', [1.200000e+10, 0.35, 15700.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1611 reaction('CHOC(CH3)OHCH2Q => OH + CH2O + H + CH3COCHO', [1.590000e+20, -1.5, 42879.46]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1612 reaction('CH3COCHO + OH => 2 CO + CH3 + H2O', [6.132995e+04, 2.65419, -4586.4]) # \AUTHOR: !REF:S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 # Reaction 1613 reaction('TQC4H7OHI + O2 <=> TQC4H7OHIO2', [3.490000e+14, -0.816, -536.49]) # \AUTHOR: ! REF: MIYOSHI A., IJCK, 2012, 44, 59-74 # Reaction 1614 reaction('IQC4H7OHT + O2 <=> IQC4H7OHTO2', [6.870000e+16, -1.627, 198.7]) # \AUTHOR: ! REF: MIYOSHI A., IJCK, 2012, 44, 59-74 # =========================================================================================================== # \SUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH # =========================================================================================================== # Reaction 1615 reaction('C2CY(COC)OH + OH => IC3H6CO + OH + H2O', [2.260000e+03, 2.73, -4688.0]) # \AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: # Reaction 1616 reaction('C2CY(COC)OH + HO2 => IC3H6CO + OH + H2O2', [8.600000e+00, 3.46, 9732.326]) # \AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: # Reaction 1617 reaction('CCY(CCO)COH + OH => IC3H5CHO + OH + H2O', [5.660000e+02, 2.93, -4039.4]) # \AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: # Reaction 1618 reaction('CCY(CCO)COH + HO2 => IC3H5CHO + OH + H2O2', [1.810000e-01, 3.98, 9056.7]) # \AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: # Reaction 1619 reaction('CCY(CCO)COH + OH => PC3H4OH-2 + CH2O + H2O', [1.260000e+03, 2.97, -2660.6]) # \AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: # Reaction 1620 reaction('CCY(CCO)COH + HO2 => PC3H4OH-2 + CH2O + H2O2', [1.400000e-05, 5.26, 8267.9]) # \AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: # Reaction 1621 reaction('CCY(CCOC)OH + OH => CH2O + SC3H4OH + H2O', [5.660000e+02, 2.93, -4039.4]) # \AUTHOR: !\ C-W ZHOU, J. M. SIMMIE, AND H. J. CURRAN, PCCP, 2010, 12, 7221-7233 !\COMMENT: # Reaction 1622 reaction('CCY(CCOC)OH + HO2 => CH2O + SC3H4OH + H2O2', [1.810000e-01, 3.98, 9056.7]) # \AUTHOR: !\ J. MENDES, C-W ZHOU, AND H. J. CURRAN, JPCA, 2014, 118, 1300-1308 !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \IC4H7OH # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1623 reaction('IC4H7 + OH <=> IC4H7OH', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 1624 reaction('IC4H7O + H <=> IC4H7OH', [4.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\COMMENT: # Reaction 1625 reaction('IC4H6OH + H <=> IC4H7OH', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 1626 reaction('CH2CCH2OH + CH3 <=> IC4H7OH', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # \IC4H6OH # Reaction 1627 reaction('IC4H7OH + O2 <=> IC4H6OH + HO2', [6.000000e+13, 0.0, 39900.0]) # \AUTHOR: !\REF: Ingham,T.; Walker,R.W.; Woolford,R.E., Symp. Int. Combust. Proc. 25, 767-774 (1994) !\COMMENT: # Reaction 1628 reaction('IC4H7OH + OH <=> IC4H6OH + H2O', [1.260000e+03, 2.97, -2660.593]) # \AUTHOR: !\ REF: C ZHOU, ET AL. COMBUST & FLAME, 2011, 158, 726. !\COMMENT: ANALOGY TO ALPHA-POSITION ABSTRACTION BY OH AND HO2 FROM N-BUTANOL # Reaction 1629 reaction('IC4H7OH + HO2 <=> IC4H6OH + H2O2', [1.450000e-05, 5.26, 8267.907]) # \AUTHOR: !\ REF: C ZHOU, ET AL. IJCK, 2012, 44, 155. !\COMMENT: # Reaction 1630 reaction('IC4H6OH + H2 <=> IC4H7OH + H', [2.160000e+04, 2.38, 18990.0]) # \AUTHOR: !\REF:ANALOGY C3H5-A+X -->PRODUCTS !\COMMENT: # Reaction 1631 reaction('IC4H6OH + CH2O <=> IC4H7OH + HCO', [6.300000e+08, 1.9, 18190.0]) # \AUTHOR: !\REF:RATE CONSTANT ANALOGY TO C3H5-A+CH2O (X 5) !\COMMENT: # Reaction 1632 reaction('IC4H6OH + IC4H8 <=> IC4H7OH + IC4H7', [4.700000e+02, 3.3, 19840.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # \IC4H7O # Reaction 1633 reaction('IC4H7O + H2 <=> IC4H7OH + H', [9.050000e+06, 2.0, 17830.0]) # \AUTHOR: !\REF:(TSANG/ HAMPSON 86) X 5 !\COMMENT: # Reaction 1634 reaction('IC4H7OH + HCO <=> IC4H7O + CH2O', [3.020000e+11, 0.0, 18160.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1635 reaction('C3H4-A + CH2OH <=> IC4H6OH', [1.000000e+11, 0.0, 9200.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 1636 reaction('IC4H7O <=> IC4H6OH', [1.391000e+11, 0.0, 15600.0]) # \AUTHOR: !\REF:EA<=>8.6+7 (RING STRAIN+EABS OF PRIMARY H BY RO) !\COMMENT: # \\WARNING: OTHER IC4H7O DECOMPOSITIONS ARE IN THE IC4H8 MECAHNISM # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1637 reaction('IC4H6OH + HO2 => CH2CCH2OH + CH2O + OH', [1.446000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1638 reaction('IC4H7OH + H <=> IC4H8OH', [1.000000e+13, 0.0, 1200.0]) # \AUTHOR: !\REF:ANALOGY WITH IC4H9 -->IC4H8+H !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSCRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1639 reaction('IC4H7O + O2 <=> IC3H5CHO + HO2', [3.000000e+10, 0.0, 1649.0]) # \AUTHOR: !\REF:FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 !\COMMENT: # Reaction 1640 reaction('IC4H7O + HO2 <=> IC3H5CHO + H2O2', [3.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT: # Reaction 1641 reaction('IC4H7O + CH3 <=> IC3H5CHO + CH4', [2.400000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT: # Reaction 1642 reaction('IC4H7O + O <=> IC3H5CHO + OH', [6.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT: # Reaction 1643 reaction('IC4H7O + OH <=> IC3H5CHO + H2O', [1.810000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT: # Reaction 1644 reaction('IC4H7O + H <=> IC3H5CHO + H2', [1.990000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY CH3O+X -->CH2O+HX !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \IC4H7OH # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \IC3H6OHCHO # =========================================================================================================== # Reaction 1645 reaction('IC3H6OHCHO + OH => TC3H6OH + CO + H2O', [6.132990e+04, 2.65, -4586.4]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: # Reaction 1646 reaction('IC3H6OHCHO + H => TC3H6OH + CO + H2', [8.660000e+05, 2.3, 1426.0]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP # Reaction 1647 reaction('IC3H6OHCHO + HO2 => TC3H6OH + CO + H2O2', [1.010000e-04, 5.0, 3429.0]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP # Reaction 1648 reaction('IC3H6OHCHO + CH3 => TC3H6OH + CO + CH4', [3.940000e+00, 3.6, 4223.0]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP # =========================================================================================================== # \ENDSUBSPECIES: \IC3H6OHCHO # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \TC3H6OH # =========================================================================================================== # Reaction 1649 reaction('TC3H6OH <=> CH3COCH3 + H', [8.981000e+11, 0.271, 32990.0]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP # Reaction 1650 reaction('TC3H6OH <=> IC3H5OH + H', [4.211000e+10, 1.005, 40900.0]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP # Reaction 1651 reaction('TC3H6OH + O2 <=> CH3COCH3 + HO2', [2.230000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\COMMENT: UNCLEAR FROM BASEMECH2907_C7.INP # =========================================================================================================== # \ENDSUBSPECIES: \TC3H6OH # =========================================================================================================== # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \IC4H8 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C4H8-1\C4H8-2 # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1652 falloff_reaction('C3H5-A + CH3 (+ M) <=> C4H8-1 (+ M)', kf=[1.000000e+14, -0.32, -262.3], kf0=[3.910000e+60, -12.81, 6250.0], efficiencies='H2O:6.0 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.4)) # \AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905C917 # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # Reaction 1653 falloff_reaction('C2H5 + C2H3 (+ M) <=> C4H8-1 (+ M)', kf=[1.500000e+13, 0.0, 0.0], kf0=[1.550000e+56, -11.79, 8984.5], efficiencies='H2O:6.0 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.198, T3=2277.9, T1=60000.0, T2=5723.2)) # \AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905C917 # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # Reaction 1654 falloff_reaction('C4H71-4 + H (+ M) <=> C4H8-1 (+ M)', kf=[3.600000e+13, 0.0, 0.0], kf0=[3.010000e+48, -9.32, 5833.6], efficiencies='H2O:6.0 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.498, T3=1314.0, T1=1314.0, T2=50000.0)) # \AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905C917 # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # Reaction 1655 reaction('C4H71-3 + H <=> C4H8-1', [5.000000e+13, 0.0, 5000.0]) # \AUTHOR: !\REF: EST # Reaction 1656 falloff_reaction('C3H5-S + CH3 (+ M) <=> C4H8-2 (+ M)', kf=[5.000000e+13, 0.0, 0.0], kf0=[8.540000e+58, -11.94, 9769.8], efficiencies='H2O:6.0 C2H6:3.0 CH4:2.0 AR:0.7 CO:1.5 C2H4:3.0 C2H2:3.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.175, T3=1340.6, T1=60000.0, T2=10139.8)) # \AUTHOR: !\REF C2H3+CH3(+M)=C3H6(+M) # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # Reaction 1657 reaction('C4H8-2 <=> C3H5-A + CH3', [7.500000e+65, -15.6, 97300.0]) # \AUTHOR: !\REF: ASSUME BY THIS WORK # Reaction 1658 reaction('C4H8-2 <=> H + C4H71-3', [4.600000e+84, -20.03, 132787.0]) # \AUTHOR: !\REF C3H6=AC3H5+H IN 2009 KIEFER ET AL. X2 25TORR/5 TO 5TORR # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # *******************************************ABSTRACTION BY OH****************************************! # Reaction 1659 reaction('C4H8-1 + OH <=> C4H71-3 + H2O', [7.769000e+05, 2.2, -437.18]) # \AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549C2556 !\COMMENT: /2.6 # Reaction 1660 reaction('C4H8-1 + OH <=> C4H71-4 + H2O', [8.600000e+06, 2.03, 2623.1]) # \AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549C2556 !\COMMENT: *2 # Reaction 1661 reaction('C4H8-1 + OH <=> C4H71-2 + H2O', [3.000000e+06, 1.97, 2847.66]) # \AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549C2556 !\COMMENT: # Reaction 1662 reaction('C4H8-1 + OH <=> C4H71-1 + H2O', [6.930000e+06, 1.92, 4962.04]) # \AUTHOR: !\REF:Subith S. Vasu ET AL. J. Phys. Chem. A 2011, 115, 2549C2556 !\COMMENT: # Reaction 1663 reaction('C4H8-2 + OH <=> C4H71-3 + H2O', [4.460000e+06, 2.072, 1050.8]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+OH<=>C3H5-A+H2O *2/2 # Reaction 1664 reaction('C4H8-2 + OH <=> C4H72-2 + H2O', [6.000000e+06, 1.97, 2845.9]) # \AUTHOR: !\REF: ANALOGY WITH C4H8-1 *2 # **************************************** ABSTRACTION BY HO2******************************************! # Reaction 1665 reaction('C4H8-1 + HO2 <=> C4H71-3 + H2O2', [7.820000e-01, 3.97, 11702.0]) # \AUTHOR: !\REF:Judit Zador,Stephen J. Klippenstein,and James A. Miller J. Phys. Chem. A 2011, 115, 10218C10225 !\COMMENT: *2 # Reaction 1666 reaction('C4H8-2 + HO2 <=> C4H71-3 + H2O2', [6.900000e-01, 4.0, 12103.0]) # \AUTHOR: !\REF:Judit Zador,Stephen J. Klippenstein,and James A. Miller J. Phys. Chem. A 2011, 115, 10218C10225 !\COMMENT: *2 # Reaction 1667 reaction('C4H8-1 + HO2 <=> C4H71-4 + H2O2', [4.080000e+01, 3.59, 17160.0]) # \AUTHOR: !\REF:ANALOGY WITH C4H10+HO2<=>PC4H9+H2O2 # Reaction 1668 reaction('C4H8-1 + HO2 <=> C4H71-1 + H2O2', [9.570000e+02, 3.059, 20798.6]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+HO2 # Reaction 1669 reaction('C4H8-1 + HO2 <=> C4H71-2 + H2O2', [1.560000e+04, 2.82, 24427.9]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+HO2 # Reaction 1670 reaction('C4H8-2 + HO2 <=> C4H72-2 + H2O2', [3.120000e+04, 2.82, 24427.9]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+HO2 *2 # Reaction 1671 reaction('C4H8-1 + H <=> C4H71-4 + H2', [3.840000e+04, 2.87, 6611.0]) # \AUTHOR: !\REF:KPS, TST/RRHO+HRS # Reaction 1672 reaction('C4H8-1 + H <=> C4H71-3 + H2', [2.420000e+03, 3.05, 1995.0]) # \AUTHOR: !\REF:KPS, TST/RRHO+HRS # Reaction 1673 reaction('C4H8-1 + H <=> C4H71-2 + H2', [2.370000e+04, 2.85, 8917.0]) # \AUTHOR: !\REF:KPS, TST/RRHO+HRS # Reaction 1674 reaction('C4H8-1 + H <=> C4H71-1 + H2', [2.630000e+04, 2.83, 12050.0], options='duplicate') # \AUTHOR: !\REF:KPS, TST/RRHO+HRS # Reaction 1675 reaction('C4H8-1 + H <=> C4H71-1 + H2', [2.230000e+04, 2.85, 11710.0], options='duplicate') # \AUTHOR: !\REF:KPS, TST/RRHO+HRS # Reaction 1676 reaction('C4H8-2 + H <=> C4H71-3 + H2', [5.620000e+02, 3.5, 1627.0]) # \AUTHOR: !\REF:KPS, TST/RRHO+HRS !*2 Ea-1 # Reaction 1677 reaction('C4H8-2 + H <=> C4H72-2 + H2', [8.470000e+04, 2.76, 9304.0]) # \AUTHOR: !\REF:KPS, TST/RRHO+HRS # Reaction 1678 reaction('C4H8-1 + O <=> C4H71-3 + OH', [1.750000e+11, 0.7, 5884.0]) # \AUTHOR: !\REF:IN ARAMCO # Reaction 1679 reaction('C4H8-2 + O <=> C4H71-3 + OH', [2.190000e+11, 0.81, 7550.0]) # \AUTHOR: !\REF:IN ARAMCO # Reaction 1680 reaction('C4H8-1 + O <=> C4H71-1 + OH', [1.200000e+11, 0.7, 8959.1]) # \AUTHOR: !\REF: ANALOGY WITH C2H4+O # Reaction 1681 reaction('C4H8-1 + O <=> C4H71-2 + OH', [6.030000e+10, 0.7, 7632.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4+O # Reaction 1682 reaction('C4H8-2 + O <=> C4H72-2 + OH', [1.206000e+11, 0.7, 7632.0]) # \AUTHOR: !\REF: ANALOGY WITH C2H4+O !*2 # Reaction 1683 reaction('C4H8-1 + O <=> C4H71-4 + OH', [1.130000e+14, 0.0, 7850.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H10+O<=>PC4H9+OH # Reaction 1684 reaction('C4H8-1 + O2 <=> C4H71-3 + HO2', [1.000000e+14, 0.0, 37190.0]) # \AUTHOR: !\REF:IN ARAMCO !*5 # Reaction 1685 reaction('C4H8-2 + O2 <=> C4H71-3 + HO2', [2.000000e+14, 0.0, 39390.0]) # \AUTHOR: !\REF:IN ARAMCO !*5 # Reaction 1686 reaction('C4H8-1 + O2 <=> C4H71-1 + HO2', [2.000000e+13, 0.0, 62270.0]) # \AUTHOR: !\REF: ANALOGY WITH C3H6+O2 # Reaction 1687 reaction('C4H8-1 + O2 <=> C4H71-2 + HO2', [1.000000e+13, 0.0, 58770.0]) # \AUTHOR: !\REF: ANALOGY WITH C3H6+O2 # Reaction 1688 reaction('C4H8-2 + O2 <=> C4H72-2 + HO2', [2.000000e+13, 0.0, 58770.0]) # \AUTHOR: !\REF: ANALOGY WITH C3H6+O2 !*2 # Reaction 1689 reaction('C4H8-1 + O2 <=> C4H71-4 + HO2', [6.000000e+13, 0.0, 52340.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 # Reaction 1690 reaction('C4H8-1 + CH3 <=> C4H71-3 + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF:IN ARAMCO (TSANG '91) # Reaction 1691 reaction('C4H8-1 + CH3 <=> C4H71-4 + CH4', [4.520000e-01, 3.65, 7154.0]) # \AUTHOR: !\REF:IN ARAMCO (TSANG '91) # Reaction 1692 reaction('C4H8-2 + CH3 <=> C4H71-3 + CH4', [7.140000e+00, 3.57, 7642.0]) # \AUTHOR: !\REF:IN ARAMCO (TSANG '91) # Reaction 1693 reaction('C4H8-1 + CH3 <=> C4H71-1 + CH4', [1.348000e+00, 3.5, 12850.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 # Reaction 1694 reaction('C4H8-1 + CH3 <=> C4H71-2 + CH4', [8.400000e-01, 3.5, 11660.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 # Reaction 1695 reaction('C4H8-2 + CH3 <=> C4H72-2 + CH4', [1.680000e+00, 3.5, 11660.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 !*2 # Reaction 1696 reaction('C4H8-1 + CH3O2 <=> C4H71-3 + CH3O2H', [2.700000e+04, 0.7, 5884.0]) # \AUTHOR: !\REF:IN ARAMCO (TSANG '91) # Reaction 1697 reaction('C4H8-1 + CH3O2 <=> C4H71-4 + CH3O2H', [2.380000e+03, 2.55, 16490.0]) # \AUTHOR: !\REF:IN ARAMCO (TSANG '91) # Reaction 1698 reaction('C4H8-1 + CH3O <=> C4H71-3 + CH3OH', [4.000000e+01, 2.9, 8609.0]) # \AUTHOR: !\REF:IN ARAMCO (TSANG '91) # Reaction 1699 reaction('C4H8-1 + CH3O <=> C4H71-4 + CH3OH', [2.170000e+11, 0.0, 6458.0]) # \AUTHOR: !\REF:IN ARAMCO (TSANG '91) # Reaction 1700 reaction('C4H8-2 + CH3O <=> C4H71-3 + CH3OH', [1.800000e+01, 2.95, 11990.0]) # \AUTHOR: !\REF:IN ARAMCO (ESTIMATE) # Reaction 1701 reaction('C4H8-1 + CH3CO3 <=> C4H71-3 + CH3CO3H', [1.000000e+11, 0.0, 8000.0]) # \AUTHOR: !\REF:IN ARAMCO (DECHAUX, J.C., OXID. COMM. 2, 95 (1981)) # Reaction 1702 reaction('C4H8-1 + C3H5-A <=> C4H71-3 + C3H6', [7.900000e+10, 0.0, 12400.0]) # \AUTHOR: !\REF:IN ARAMCO (DECHAUX, J.C., OXID. COMM. 2, 95 (1981)) # Reaction 1703 reaction('C4H8-1 + C2H5O2 <=> C4H71-3 + C2H5O2H', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) # Reaction 1704 reaction('C4H8-1 + NC3H7O2 <=> C4H71-3 + NC3H7O2H', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) # Reaction 1705 reaction('C4H8-1 + IC3H7O2 <=> C4H71-3 + IC3H7O2H', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) # Reaction 1706 reaction('C4H8-1 + PC4H9O2 <=> C4H71-3 + PC4H9O2H', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) # Reaction 1707 reaction('C4H8-1 + SC4H9O2 <=> C4H71-3 + SC4H9O2H', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975).) # Reaction 1708 reaction('C4H8-2 + NC3H7O2 <=> C4H71-3 + NC3H7O2H', [3.200000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) # Reaction 1709 reaction('C4H8-2 + IC3H7O2 <=> C4H71-3 + IC3H7O2H', [3.200000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) # Reaction 1710 reaction('C4H8-2 + PC4H9O2 <=> C4H71-3 + PC4H9O2H', [3.200000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) # Reaction 1711 reaction('C4H8-2 + SC4H9O2 <=> C4H71-3 + SC4H9O2H', [3.200000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (!TWICE RATE OF C3H6+HO2) # Reaction 1712 reaction('C4H71-3 + C2H5 <=> C4H8-1 + C2H4', [2.590000e+12, 0.0, -131.0]) # \AUTHOR: !\REF:IN ARAMCO (ESTIMATE) # Reaction 1713 reaction('C4H71-3 + CH3O <=> C4H8-1 + CH2O', [2.410000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:IN ARAMCO (ESTIMATE) # Reaction 1714 reaction('IC4H9O2 + C4H8-1 <=> IC4H9O2H + C4H71-3', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) # Reaction 1715 reaction('TC4H9O2 + C4H8-1 <=> TC4H9O2H + C4H71-3', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) # Reaction 1716 reaction('IC4H9O2 + C4H8-2 <=> IC4H9O2H + C4H71-3', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) # Reaction 1717 reaction('TC4H9O2 + C4H8-2 <=> TC4H9O2H + C4H71-3', [1.400000e+12, 0.0, 14900.0]) # \AUTHOR: !\REF:IN ARAMCO (WESTBROOK ESTIMATE) # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1718 reaction('C4H71-1 <=> C4H6-1 + H', [8.950000e+08, 1.14, 35636.458]) # \AUTHOR: !\REF:YANG CALCULATIONS # Reaction 1719 reaction('C4H71-1 <=> C2H5 + C2H2', [2.850000e+12, 0.68, 33178.291]) # \AUTHOR: !\REF:YANG CALCULATIONS # Reaction 1720 reaction('C4H71-2 <=> C4H6-1 + H', [9.790000e+08, 1.2, 38080.714]) # \AUTHOR: !\REF:YANG CALCULATIONS # Reaction 1721 reaction('C4H71-2 <=> C4H612 + H', [1.990000e+08, 1.56, 37683.274]) # \AUTHOR: !\REF:YANG CALCULATIONS # Reaction 1722 reaction('C4H71-2 <=> C3H4-A + CH3', [1.230000e+10, 1.19, 32915.981]) # \AUTHOR: !\REF:YANG CALCULATIONS # Reaction 1723 reaction('C4H71-3 <=> C4H612 + H', [3.950000e+11, 0.93, 61611.149]) # \AUTHOR: !\REF:YANG CALCULATIONS # Reaction 1724 reaction('C4H71-3 <=> C4H6 + H', [8.530000e+07, 1.95, 47490.106]) # \AUTHOR: !\REF:YANG CALCULATIONS # Reaction 1725 reaction('C4H71-4 <=> C2H4 + C2H3', [2.840000e+10, 0.99, 38998.8]) # \AUTHOR: !\REF:YANG CALCULATIONS # Reaction 1726 reaction('C4H71-4 <=> C4H6 + H', [1.320000e+05, 2.28, 33245.856]) # \AUTHOR: !\REF:YANG CALCULATIONS # Reaction 1727 reaction('C4H72-2 <=> C4H6-2 + H', [7.870000e+09, 1.16, 36173.002]) # \AUTHOR: !\REF:YANG CALCULATIONS # Reaction 1728 reaction('C4H72-2 <=> C4H612 + H', [9.540000e+07, 1.81, 38992.838]) # \AUTHOR: !\REF:YANG CALCULATIONS # Reaction 1729 reaction('C4H72-2 <=> C3H4-P + CH3', [6.300000e+11, 0.93, 34754.141]) # \AUTHOR: !\REF:YANG CALCULATIONS # Reaction 1730 reaction('C4H71-3 <=> C4H71-4', [5.620000e-12, 7.19, 36200.822]) # \AUTHOR: !\REF:YANG CALCULATIONS # Reaction 1731 reaction('C4H71-3 <=> C4H72-2', [6.760000e-23, 10.21, 41574.211]) # \AUTHOR: !\REF:YANG CALCULATIONS # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1732 pdep_arrhenius('C4H71-3 + HO2 <=> C4H71-3OOH', [(0.01, 'atm'), 2.050000e+01, 1.24, -22589.0], [(0.1, 'atm'), 3.690000e+06, 0.08, -18331.0], [(1.0, 'atm'), 2.020000e+13, -1.45, -11709.0], [(2.0, 'atm'), 1.490000e+15, -1.87, -9604.0], [(5.0, 'atm'), 1.850000e+17, -2.31, -6991.0], [(10.0, 'atm'), 2.880000e+18, -2.55, -5260.0], [(30.0, 'atm'), 3.450000e+19, -2.71, -3140.0], [(50.0, 'atm'), 5.330000e+19, -2.7, -2438.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS # Reaction 1733 pdep_arrhenius('C4H71-3 + HO2 <=> C4H71-O + OH', [(0.01, 'atm'), 6.900000e+20, -2.68, 229.0], [(0.1, 'atm'), 4.500000e+22, -3.18, 1760.0], [(1.0, 'atm'), 8.610000e+27, -4.63, 6415.0], [(2.0, 'atm'), 1.920000e+30, -5.28, 8578.0], [(5.0, 'atm'), 5.460000e+33, -6.22, 11879.0], [(10.0, 'atm'), 2.980000e+36, -6.97, 14600.0], [(30.0, 'atm'), 5.580000e+40, -8.14, 19040.0], [(50.0, 'atm'), 4.440000e+42, -8.67, 21071.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS *3 # Reaction 1734 pdep_arrhenius('C4H71-3 + HO2 <=> C2H3COCH3 + H2O', [(0.01, 'atm'), 5.160000e+14, -1.74, 1910.0], [(0.1, 'atm'), 1.620000e+16, -2.16, 3167.0], [(1.0, 'atm'), 9.730000e+20, -3.47, 7339.0], [(2.0, 'atm'), 1.700000e+23, -4.09, 9378.0], [(5.0, 'atm'), 4.330000e+26, -5.02, 12574.0], [(10.0, 'atm'), 2.590000e+29, -5.78, 15275.0], [(30.0, 'atm'), 7.850000e+33, -7.01, 19801.0], [(50.0, 'atm'), 8.840000e+35, -7.58, 21918.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS # Reaction 1735 pdep_arrhenius('C4H71-3OOH <=> C4H71-O + OH', [(0.01, 'atm'), 4.410000e+35, -7.37, 39745.0], [(0.1, 'atm'), 6.640000e+37, -7.6, 44224.0], [(1.0, 'atm'), 7.090000e+37, -7.24, 47692.0], [(2.0, 'atm'), 1.920000e+37, -6.97, 48350.0], [(5.0, 'atm'), 1.200000e+36, -6.51, 48849.0], [(10.0, 'atm'), 7.170000e+34, -6.08, 48933.0], [(30.0, 'atm'), 3.690000e+32, -5.32, 48614.0], [(50.0, 'atm'), 3.040000e+31, -4.97, 48341.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS # Reaction 1736 pdep_arrhenius('C4H71-3OOH <=> C2H3COCH3 + H2O', [(0.01, 'atm'), 3.580000e+23, -4.64, 38121.0], [(0.1, 'atm'), 2.850000e+27, -5.36, 43407.0], [(1.0, 'atm'), 2.630000e+29, -5.53, 48042.0], [(2.0, 'atm'), 2.830000e+29, -5.43, 49101.0], [(5.0, 'atm'), 1.040000e+29, -5.18, 50137.0], [(10.0, 'atm'), 2.120000e+28, -4.89, 50610.0], [(30.0, 'atm'), 5.390000e+26, -4.33, 50818.0], [(50.0, 'atm'), 7.760000e+25, -4.04, 50737.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS # Reaction 1737 reaction('C4H71-O <=> C2H3 + CH3CHO', [8.520000e+25, -3.61, 27863.4]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1738 reaction('C4H71-O <=> AC3H5OCH2', [1.350000e+18, -1.73, 17386.5]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1739 reaction('C4H71-O <=> CH2CH2COCH3', [1.670000e+21, -2.74, 20337.7]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1740 reaction('C4H71-O <=> C2H3COCH3 + H', [2.570000e+20, -2.06, 22040.1]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1741 reaction('C4H71-O <=> C2H4 + CH3CO', [4.750000e+08, 1.14, 20922.5]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1742 reaction('AC3H5OCH2 <=> C3H5-A + CH2O', [8.810000e+14, -0.326, 31553.1]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1743 reaction('AC3H5OCH2 <=> CH2CH2COCH3', [2.510000e+20, -2.63, 29288.4]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1744 reaction('AC3H5OCH2 <=> C2H3COCH3 + H', [3.980000e+18, -1.62, 30129.8]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1745 reaction('AC3H5OCH2 <=> C3H6 + HCO', [3.730000e+14, -0.726, 32008.3]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1746 reaction('CH2CH2COCH3 <=> C2H3 + CH3CHO', [1.930000e+19, -1.94, 48440.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1747 reaction('CH2CH2COCH3 <=> C2H3COCH3 + H', [4.520000e+12, 0.214, 34570.5]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1748 reaction('CH2CH2COCH3 <=> C2H4 + CH3CO', [1.590000e+13, 0.063, 24086.3]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1749 reaction('C2H3 + CH3CHO <=> C2H4 + CH3CO', [1.650000e+01, 3.17, 9399.8]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1750 pdep_arrhenius('C4H71-3 + HO2 <=> C4H72-1OOH', [(0.01, 'atm'), 1.000000e+07, -0.33, -17896.0], [(0.1, 'atm'), 1.150000e+11, -1.16, -14831.0], [(1.0, 'atm'), 2.950000e+16, -2.33, -9451.0], [(2.0, 'atm'), 7.680000e+17, -2.62, -7705.0], [(5.0, 'atm'), 2.210000e+19, -2.89, -5556.0], [(10.0, 'atm'), 1.140000e+20, -2.99, -4159.0], [(30.0, 'atm'), 2.800000e+20, -2.96, -2503.0], [(50.0, 'atm'), 2.400000e+20, -2.88, -1971.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS # Reaction 1751 pdep_arrhenius('C4H71-3 + HO2 <=> C4H7O2-1 + OH', [(0.01, 'atm'), 6.810000e+20, -2.68, 217.0], [(0.1, 'atm'), 2.250000e+22, -3.1, 1516.0], [(1.0, 'atm'), 2.750000e+27, -4.49, 6067.0], [(2.0, 'atm'), 6.270000e+29, -5.14, 8273.0], [(5.0, 'atm'), 1.960000e+33, -6.09, 11661.0], [(10.0, 'atm'), 1.160000e+36, -6.85, 14456.0], [(30.0, 'atm'), 2.510000e+40, -8.04, 19009.0], [(50.0, 'atm'), 2.180000e+42, -8.58, 21090.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS *3 # Reaction 1752 pdep_arrhenius('C4H71-3 + HO2 <=> SC3H5CHO + H2O', [(0.01, 'atm'), 1.620000e+14, -1.6, 1519.0], [(0.1, 'atm'), 3.190000e+15, -1.96, 2620.0], [(1.0, 'atm'), 1.690000e+20, -3.26, 6800.0], [(2.0, 'atm'), 3.390000e+22, -3.89, 8918.0], [(5.0, 'atm'), 1.090000e+26, -4.85, 12249.0], [(10.0, 'atm'), 7.810000e+28, -5.63, 15058.0], [(30.0, 'atm'), 3.140000e+33, -6.89, 19743.0], [(50.0, 'atm'), 4.070000e+35, -7.48, 21927.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS # Reaction 1753 pdep_arrhenius('C4H72-1OOH <=> C4H7O2-1 + OH', [(0.01, 'atm'), 5.070000e+35, -7.39, 39733.0], [(0.1, 'atm'), 7.690000e+37, -7.63, 43994.0], [(1.0, 'atm'), 2.760000e+37, -7.14, 47024.0], [(2.0, 'atm'), 4.320000e+36, -6.81, 47507.0], [(5.0, 'atm'), 1.210000e+35, -6.24, 47760.0], [(10.0, 'atm'), 3.920000e+33, -5.74, 47658.0], [(30.0, 'atm'), 8.620000e+30, -4.88, 47084.0], [(50.0, 'atm'), 5.290000e+29, -4.5, 46721.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS # Reaction 1754 pdep_arrhenius('C4H72-1OOH <=> SC3H5CHO + H2O', [(0.01, 'atm'), 1.150000e+24, -4.78, 38584.0], [(0.1, 'atm'), 9.650000e+27, -5.51, 43561.0], [(1.0, 'atm'), 2.330000e+29, -5.53, 47626.0], [(2.0, 'atm'), 1.290000e+29, -5.35, 48469.0], [(5.0, 'atm'), 1.810000e+28, -4.98, 49208.0], [(10.0, 'atm'), 1.760000e+27, -4.61, 49458.0], [(30.0, 'atm'), 1.590000e+25, -3.91, 49357.0], [(50.0, 'atm'), 1.580000e+24, -3.58, 49164.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: !QRRK ANALYSIS BY CHEMDIS # Reaction 1755 reaction('C4H7O2-1 <=> C3H5-S + CH2O', [8.520000e+25, -3.61, 27863.4]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1756 reaction('C4H7O2-1 <=> SC3H5OCH2-1', [1.350000e+18, -1.73, 17386.5]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1757 reaction('C4H7O2-1 <=> C3H6CHO-2', [1.670000e+21, -2.74, 20337.7]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1758 reaction('C4H7O2-1 <=> SC3H5CHO + H', [2.570000e+20, -2.06, 22040.1]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1759 reaction('C4H7O2-1 <=> C3H6 + HCO', [4.750000e+08, 1.14, 20922.5]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1760 reaction('SC3H5OCH2-1 <=> C3H5-S + CH2O', [8.810000e+14, -0.326, 31553.1]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1761 reaction('SC3H5OCH2-1 <=> C3H6CHO-2', [2.510000e+20, -2.63, 29288.4]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1762 reaction('SC3H5OCH2-1 <=> SC3H5CHO + H', [3.980000e+18, -1.62, 30129.8]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1763 reaction('SC3H5OCH2-1 <=> C3H6 + HCO', [3.730000e+14, -0.726, 32008.3]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1764 reaction('C3H6CHO-2 <=> C3H5-S + CH2O', [1.930000e+19, -1.94, 48440.0]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1765 reaction('C3H6CHO-2 <=> SC3H5CHO + H', [4.520000e+12, 0.214, 34570.5]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1766 reaction('C3H6CHO-2 <=> C3H6 + HCO', [1.590000e+13, 0.063, 24086.3]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # Reaction 1767 reaction('C3H5-S + CH2O <=> C3H6 + HCO', [1.650000e+01, 3.17, 9399.8]) # \AUTHOR: !\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RA_RO2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1768 pdep_arrhenius('C4H71-3 + CH3O2 <=> C4H71-3OOCH3', [(0.01, 'atm'), 1.030000e+01, 1.24, -22589.0], [(0.1, 'atm'), 1.850000e+06, 0.08, -18331.0], [(1.0, 'atm'), 1.010000e+13, -1.45, -11709.0], [(2.0, 'atm'), 7.450000e+14, -1.87, -9604.0], [(5.0, 'atm'), 9.250000e+16, -2.31, -6991.0], [(10.0, 'atm'), 1.440000e+18, -2.55, -5260.0], [(30.0, 'atm'), 1.730000e+19, -2.71, -3140.0], [(50.0, 'atm'), 2.670000e+19, -2.7, -2438.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 # Reaction 1769 pdep_arrhenius('C4H71-3 + CH3O2 <=> C4H71-O + CH3O', [(0.01, 'atm'), 3.450000e+20, -2.68, 229.0], [(0.1, 'atm'), 2.250000e+22, -3.18, 1760.0], [(1.0, 'atm'), 4.310000e+27, -4.63, 6415.0], [(2.0, 'atm'), 9.600000e+29, -5.28, 8578.0], [(5.0, 'atm'), 2.730000e+33, -6.22, 11879.0], [(10.0, 'atm'), 1.490000e+36, -6.97, 14600.0], [(30.0, 'atm'), 2.790000e+40, -8.14, 19040.0], [(50.0, 'atm'), 2.220000e+42, -8.67, 21071.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 # Reaction 1770 pdep_arrhenius('C4H71-3OOCH3 <=> C4H71-O + CH3O', [(0.01, 'atm'), 2.210000e+35, -7.37, 39745.0], [(0.1, 'atm'), 3.320000e+37, -7.6, 44224.0], [(1.0, 'atm'), 3.550000e+37, -7.24, 47692.0], [(2.0, 'atm'), 9.600000e+36, -6.97, 48350.0], [(5.0, 'atm'), 6.000000e+35, -6.51, 48849.0], [(10.0, 'atm'), 3.590000e+34, -6.08, 48933.0], [(30.0, 'atm'), 1.850000e+32, -5.32, 48614.0], [(50.0, 'atm'), 1.520000e+31, -4.97, 48341.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 # Reaction 1771 pdep_arrhenius('C4H71-3 + CH3O2 <=> C4H72-1OOCH3', [(0.01, 'atm'), 5.000000e+06, -0.33, -17896.0], [(0.1, 'atm'), 5.750000e+10, -1.16, -14831.0], [(1.0, 'atm'), 1.480000e+16, -2.33, -9451.0], [(2.0, 'atm'), 3.840000e+17, -2.62, -7705.0], [(5.0, 'atm'), 1.110000e+19, -2.89, -5556.0], [(10.0, 'atm'), 5.700000e+19, -2.99, -4159.0], [(30.0, 'atm'), 1.400000e+20, -2.96, -2503.0], [(50.0, 'atm'), 1.200000e+20, -2.88, -1971.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 # Reaction 1772 pdep_arrhenius('C4H71-3 + CH3O2 <=> C4H7O2-1 + CH3O', [(0.01, 'atm'), 3.410000e+20, -2.68, 217.0], [(0.1, 'atm'), 1.130000e+22, -3.1, 1516.0], [(1.0, 'atm'), 1.380000e+27, -4.49, 6067.0], [(2.0, 'atm'), 3.140000e+29, -5.14, 8273.0], [(5.0, 'atm'), 9.800000e+32, -6.09, 11661.0], [(10.0, 'atm'), 5.800000e+35, -6.85, 14456.0], [(30.0, 'atm'), 1.260000e+40, -8.04, 19009.0], [(50.0, 'atm'), 1.090000e+42, -8.58, 21090.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 # Reaction 1773 pdep_arrhenius('C4H72-1OOCH3 <=> C4H7O2-1 + CH3O', [(0.01, 'atm'), 2.540000e+35, -7.39, 39733.0], [(0.1, 'atm'), 3.850000e+37, -7.63, 43994.0], [(1.0, 'atm'), 1.380000e+37, -7.14, 47024.0], [(2.0, 'atm'), 2.160000e+36, -6.81, 47507.0], [(5.0, 'atm'), 6.050000e+34, -6.24, 47760.0], [(10.0, 'atm'), 1.960000e+33, -5.74, 47658.0], [(30.0, 'atm'), 4.310000e+30, -4.88, 47084.0], [(50.0, 'atm'), 2.650000e+29, -4.5, 46721.0]) # \AUTHOR: !\REF: ANALOGY WITH C4H71-3+HO2 /2 # Reaction 1774 reaction('C4H71-3 + C2H5O2 <=> C4H71-O + C2H5O', [3.800000e+12, 0.0, -1200.0]) # \AUTHOR: !\REF:ANALOGY TO CH3O2+CH3 # Reaction 1775 reaction('IC3H7O2 + C4H71-3 <=> IC3H7O + C4H71-O', [3.800000e+12, 0.0, -1200.0]) # \AUTHOR: !\REF:ANALOGY TO CH3O2+CH3 # Reaction 1776 reaction('NC3H7O2 + C4H71-3 <=> NC3H7O + C4H71-O', [3.800000e+12, 0.0, -1200.0]) # \AUTHOR: !\REF:ANALOGY TO CH3O2+CH3 # Reaction 1777 reaction('C4H71-O <=> C2H3CHO + CH3', [7.940000e+14, 0.0, 19000.0]) # \AUTHOR: !\REF:ANALOGY TO BATT'S RATE FOR S-BUTOXY DECOMPOSITION # Reaction 1778 reaction('C4H71-3 + O <=> C2H3CHO + CH3', [6.030000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:IN ARAMCO (ESTIMATE) # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RA_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1779 reaction('C4H71-3 + O2 <=> C4H6 + HO2', [1.070000e+00, 3.71, 9322.0]) # \AUTHOR: !\REF: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 !\COMMENT:!*2 # Reaction 1780 reaction('H + C4H71-3 <=> C4H6 + H2', [3.160000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) # Reaction 1781 reaction('C2H5 + C4H71-3 <=> C4H6 + C2H6', [3.980000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:EDELSON AND ALLARA, 1980 # Reaction 1782 reaction('C2H3 + C4H71-3 <=> C2H4 + C4H6', [3.980000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:EDELSON AND ALLARA, 1980 # Reaction 1783 reaction('C3H5-A + C4H71-3 <=> C3H6 + C4H6', [6.310000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:EDELSON AND ALLARA, 1980 # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1784 reaction('C4H71-3 + C4H71-3 <=> C8H141-5,3-4', [4.110000e+16, -1.26, 1560.62]) # \AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 # Reaction 1785 reaction('C4H71-3 + C4H71-3 <=> C8H141-5,3', [4.110000e+16, -1.26, 1560.62]) # \AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 # Reaction 1786 reaction('C4H71-3 + C4H71-3 <=> C8H142-6', [4.110000e+16, -1.26, 1560.62]) # \AUTHOR: !\REF: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 # Reaction 1787 reaction('C8H141-5,3-4 + OH <=> C8H131-5,3-4,TA + H2O', [2.500000e+06, 2.0, -2629.06]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1788 reaction('C8H141-5,3 + OH <=> C8H131-5,3,TA + H2O', [1.300000e+06, 2.0, -2629.06]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1789 reaction('C8H141-5,3 + OH <=> C8H131-5,3,SA + H2O', [3.200000e+06, 2.0, -1434.03]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1790 reaction('C8H141-5,3 + OH <=> C8H131-5,3,PA + H2O', [3.000000e+06, 2.0, -239.01]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1791 reaction('C8H142-6 + OH <=> C8H132-6,SA + H2O', [6.300000e+06, 2.0, -1434.03]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1792 reaction('C8H142-6 + OH <=> C8H132-6,PA + H2O', [6.000000e+06, 2.0, -239.01]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1793 reaction('C8H141-5,3-4 + HO2 <=> C8H131-5,3-4,TA + H2O2', [3.200000e+04, 2.6, 10755.26]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1794 reaction('C8H141-5,3 + HO2 <=> C8H131-5,3,TA + H2O2', [1.600000e+04, 2.6, 10755.26]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1795 reaction('C8H141-5,3 + HO2 <=> C8H131-5,3,SA + H2O2', [6.300000e+03, 2.6, 12428.3]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1796 reaction('C8H141-5,3 + HO2 <=> C8H131-5,3,PA + H2O2', [9.500000e+03, 2.6, 13862.33]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1797 reaction('C8H142-6 + HO2 <=> C8H132-6,SA + H2O2', [1.300000e+04, 2.6, 12428.3]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1798 reaction('C8H142-6 + HO2 <=> C8H132-6,PA + H2O2', [1.900000e+04, 2.6, 13862.33]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1799 reaction('C8H141-5,3-4 + H <=> C8H131-5,3-4,TA + H2', [5.000000e+04, 2.5, -2868.07]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1800 reaction('C8H141-5,3 + H <=> C8H131-5,3,TA + H2', [2.500000e+04, 2.5, -2868.07]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1801 reaction('C8H141-5,3 + H <=> C8H131-5,3,SA + H2', [5.000000e+04, 2.5, -1673.04]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1802 reaction('C8H141-5,3 + H <=> C8H131-5,3,PA + H2', [1.900000e+05, 2.5, 2390.06]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1803 reaction('C8H142-6 + H <=> C8H132-6,SA + H2', [1.000000e+05, 2.5, -1673.04]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1804 reaction('C8H142-6 + H <=> C8H132-6,PA + H2', [3.800000e+05, 2.5, 2390.06]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1805 reaction('C8H141-5,3-4 + O <=> C8H131-5,3-4,TA + OH', [6.300000e+10, 0.7, 1195.03]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1806 reaction('C8H141-5,3 + O <=> C8H131-5,3,TA + OH', [3.200000e+10, 0.7, 1195.03]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1807 reaction('C8H141-5,3 + O <=> C8H131-5,3,SA + OH', [8.000000e+10, 0.7, 3107.07]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1808 reaction('C8H141-5,3 + O <=> C8H131-5,3,PA + OH', [6.300000e+10, 0.7, 5975.14]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1809 reaction('C8H142-6 + O <=> C8H132-6,SA + OH', [1.600000e+11, 0.7, 3107.07]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1810 reaction('C8H142-6 + O <=> C8H132-6,PA + OH', [1.300000e+11, 0.7, 5975.14]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1811 reaction('C8H141-5,3-4 + CH3 <=> C8H131-5,3-4,TA + CH4', [1.600000e+12, 0.0, 5258.13]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1812 reaction('C8H141-5,3 + CH3 <=> C8H131-5,3,TA + CH4', [7.900000e+11, 0.0, 5258.13]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1813 reaction('C8H141-5,3 + CH3 <=> C8H131-5,3,SA + CH4', [1.600000e+12, 0.0, 6931.17]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1814 reaction('C8H141-5,3 + CH3 <=> C8H131-5,3,PA + CH4', [1.500000e-01, 3.5, 5736.14]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1815 reaction('C8H142-6 + CH3 <=> C8H132-6,SA + CH4', [3.200000e+12, 0.0, 6931.17]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1816 reaction('C8H142-6 + CH3 <=> C8H132-6,PA + CH4', [3.000000e-01, 3.5, 5736.14]) # \AUTHOR: !\REF: HENRY'S SLIDES # Reaction 1817 reaction('C8H141-5,3-4 + O2 <=> C8H131-5,3-4,TA + HO2', [1.600000e+13, 0.0, 35420.0]) # \AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY !\COMMENT: !ESTIMATED BY THE AVERAGE DIFFERENCE BETWEEN PRIMARY&SECONDARY ALKANE ABSTRACTION # Reaction 1818 reaction('C8H141-5,3 + O2 <=> C8H131-5,3,TA + HO2', [8.000000e+12, 0.0, 35420.0]) # \AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY !\COMMENT: !ESTIMATED BY THE AVERAGE DIFFERENCE BETWEEN PRIMARY&SECONDARY ALKANE ABSTRACTION # Reaction 1819 reaction('C8H141-5,3 + O2 <=> C8H131-5,3,SA + HO2', [2.000000e+13, 0.0, 37190.0]) # \AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY # Reaction 1820 reaction('C8H141-5,3 + O2 <=> C8H131-5,3,PA + HO2', [2.000000e+13, 0.0, 39390.0]) # \AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY # Reaction 1821 reaction('C8H142-6 + O2 <=> C8H132-6,SA + HO2', [4.000000e+13, 0.0, 37190.0]) # \AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY # Reaction 1822 reaction('C8H142-6 + O2 <=> C8H132-6,PA + HO2', [4.000000e+13, 0.0, 39390.0]) # \AUTHOR: !\REF: C4H8-1, C4H8-2 AND LLNL ANALOGY # Reaction 1823 reaction('C6H101-3,3 + C2H3 <=> C8H131-5,3-4,TA', [4.400000e+04, 2.48, 6130.0]) # \AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250C275, 2006 # Reaction 1824 reaction('B13DE2M + C3H5-S <=> C8H131-5,3,TA', [4.400000e+04, 2.48, 6130.0]) # \AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250C275, 2006 # Reaction 1825 reaction('C6H10D24 + C2H3 <=> C8H131-5,3,SA', [8.800000e+03, 2.48, 6130.0]) # \AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250C275, 2006 # Reaction 1826 reaction('C4H6 + C4H71-3 <=> C8H131-5,3,PA', [1.300000e+03, 2.48, 8520.0]) # \AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250C275, 2006 # Reaction 1827 reaction('C5H81-3 + C3H5-S <=> C8H132-6,SA', [8.800000e+03, 2.48, 6130.0]) # \AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250C275, 2006 # Reaction 1828 reaction('C4H6 + C4H71-3 <=> C8H132-6,PA', [1.300000e+03, 2.48, 8520.0]) # \AUTHOR: !\REF: H. J. CURRAN INC. INT J CHEM KINET 38: 250C275, 2006 # Reaction 1829 reaction('C6H101-3,3 <=> C2H3 + C4H72-2', [2.500000e+15, 0.0, 99500.0]) # \AUTHOR: !\REF: ANALOGY TO KUIWEN'S MECH # Reaction 1830 reaction('C6H10D24 <=> C3H5-S + C3H5-S', [2.500000e+15, 0.0, 99500.0]) # \AUTHOR: !\REF: ANALOGY TO KUIWEN'S MECH # Reaction 1831 reaction('C8H131-5,3-4,TA + HO2 <=> C8H131-5,3-4,TAO + OH', [1.640000e+04, 2.74, 1144.38]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH# # Reaction 1832 reaction('C8H131-5,3,TA + HO2 <=> C8H131-5,3,TAO + OH', [1.640000e+04, 2.74, 1144.38]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH# # Reaction 1833 reaction('C8H131-5,3,SA + HO2 <=> C8H131-5,3,SAO + OH', [1.640000e+04, 2.74, 1144.38]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH# # Reaction 1834 reaction('C8H131-5,3,PA + HO2 <=> C8H131-5,3,PAO + OH', [1.640000e+04, 2.74, 1144.38]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH# # Reaction 1835 reaction('C8H132-6,SA + HO2 <=> C8H132-6,SAO + OH', [1.640000e+04, 2.74, 1144.38]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH# # Reaction 1836 reaction('C8H132-6,PA + HO2 <=> C8H132-6,PAO + OH', [1.640000e+04, 2.74, 1144.38]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH J. PHYS. CHEM. A 2012, 116, 3325.3346 #ALLYL+HO2=ALLYLOXY+OH# # Reaction 1837 reaction('C4H71-3 + C2H3COCH3 <=> C8H131-5,3-4,TAO', [2.500000e+10, 0.0, 10090.0]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. # Reaction 1838 reaction('C4H71-3 + C2H3COCH3 <=> C8H131-5,3,TAO', [2.500000e+10, 0.0, 10090.0]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. # Reaction 1839 reaction('C4H71-3 + SC3H5CHO <=> C8H131-5,3,SAO', [3.330000e+10, 0.0, 6397.0]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. # Reaction 1840 reaction('C7H111-5,3,6P + CH2O <=> C8H131-5,3,PAO', [1.000000e+11, 0.0, 3496.0]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. # Reaction 1841 reaction('C4H71-3 + SC3H5CHO <=> C8H132-6,SAO', [3.330000e+10, 0.0, 6397.0]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. # Reaction 1842 reaction('C7H111-5,1P + CH2O <=> C8H132-6,PAO', [1.000000e+11, 0.0, 3496.0]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. # Reaction 1843 reaction('CC5H9-A + C2H2 <=> C7H111-5,3,6P', [1.320000e+04, 2.48, 6130.0]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. # Reaction 1844 reaction('C5H92-5 + C2H2 <=> C7H111-5,1P', [1.320000e+04, 2.48, 6130.0]) # \AUTHOR: !\REF: H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RP_O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1845 reaction('C4H71-4 + O2 <=> C4H6 + HO2', [1.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF: !JET SURF 2.0, ADD 2505 KWZ # Reaction 1846 reaction('C4H71-4 + O2 <=> C4H71-4O2', [6.865000e+16, -1.627, 198.7]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1847 reaction('C4H71-4 + HO2 <=> C4H7O1-4 + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1848 reaction('CH3O2 + C4H71-4 <=> CH3O + C4H7O1-4', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1849 reaction('C4H71-4O2 + H2 <=> C4H71-4OOH + H', [3.010000e+13, 0.0, 26030.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1850 reaction('C4H71-4O2 + HO2 <=> C4H71-4OOH + O2', [1.750000e+10, 0.0, -3275.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1851 reaction('C4H71-4O2 + H2O2 <=> C4H71-4OOH + HO2', [2.400000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1852 reaction('C4H71-4O2 + CH4 <=> C4H71-4OOH + CH3', [1.120000e+13, 0.0, 24640.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1853 reaction('C4H71-4O2 + CH3OH <=> C4H71-4OOH + CH2OH', [6.300000e+12, 0.0, 19360.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1854 reaction('C4H71-4O2 + CH2O <=> C4H71-4OOH + HCO', [5.600000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1855 reaction('C4H71-4O2 + C2H6 <=> C4H71-4OOH + C2H5', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1856 reaction('C4H71-4O2 + CH3CHO <=> C4H71-4OOH + CH3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1857 reaction('C4H71-4O2 + C2H4 <=> C4H71-4OOH + C2H3', [1.130000e+13, 0.0, 30430.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1858 reaction('C4H71-4O2 + C3H6 <=> C4H71-4OOH + C3H5-A', [5.350000e-02, 4.207, 13288.1]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1859 reaction('C4H71-4O2 + C2H5CHO <=> C4H71-4OOH + C2H5CO', [2.000000e+11, 0.0, 9500.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1860 reaction('C4H71-4O2 + C2H3CHO <=> C4H71-4OOH + C2H3CO', [2.800000e+12, 0.0, 13600.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1861 reaction('C4H71-4O2 + C3H8 <=> C4H71-4OOH + NC3H7', [1.700000e+13, 0.0, 20460.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1862 reaction('C4H71-4O2 + C3H8 <=> C4H71-4OOH + IC3H7', [2.000000e+12, 0.0, 17000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1863 reaction('C4H71-4O2 + CH3 <=> C4H7O1-4 + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1864 reaction('C4H71-4O2 + C2H5 <=> C4H7O1-4 + C2H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1865 reaction('C4H71-4O2 + IC3H7 <=> C4H7O1-4 + IC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1866 reaction('C4H71-4O2 + NC3H7 <=> C4H7O1-4 + NC3H7O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1867 reaction('C4H71-4O2 + C3H5-A <=> C4H7O1-4 + C3H5O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1868 reaction('C4H71-4O2 + PC4H9 <=> C4H7O1-4 + PC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1869 reaction('C4H71-4O2 + SC4H9 <=> C4H7O1-4 + SC4H9O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1870 reaction('C4H71-4O2 + C4H71-3 <=> C4H7O1-4 + C4H71-O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1871 reaction('C4H71-4OOH <=> C4H7O1-4 + OH', [1.500000e+16, 0.0, 42500.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1872 reaction('C4H71-4O2 + CH3O2 => C4H7O1-4 + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1873 reaction('C4H71-4O2 + CH3CO3 => C4H7O1-4 + CH3CO2 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1874 reaction('C4H71-4O2 + C2H5O2 => C4H7O1-4 + C2H5O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1875 reaction('C4H71-4O2 + NC3H7O2 => C4H7O1-4 + NC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1876 reaction('C4H71-4O2 + IC3H7O2 => C4H7O1-4 + IC3H7O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1877 reaction('C4H71-4O2 + C4H71-4O2 => C4H7O1-4 + C4H7O1-4 + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1878 reaction('C4H71-4O2 + SC4H9O2 => C4H7O1-4 + SC4H9O + O2', [1.400000e+16, -1.61, 1860.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1879 reaction('C4H71-4O2 <=> C4H61-3OOH4', [4.009000e+08, 1.1, 30100.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1880 reaction('C4H61-3OOH4 <=> C2H3CHOCH2 + OH', [1.710000e+09, 1.06, 10900.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1881 reaction('C4H61-3OOH4 <=> C4H6O25 + OH', [1.720000e+08, 0.76, 11100.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1882 reaction('C2H3CHOCH2 + H => C2H3 + CH2CO + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1883 reaction('C2H3CHOCH2 + O => C2H3 + CH2CO + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1884 reaction('C2H3CHOCH2 + OH => C2H3 + CH2CO + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1885 reaction('C2H3CHOCH2 + HO2 => C2H3 + CH2CO + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1886 reaction('C2H3CHOCH2 + CH3 => C2H3 + CH2CO + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1887 reaction('C2H3CHOCH2 + CH3O2 => C2H3 + CH2CO + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1888 reaction('C4H6O25 + H <=> CH2CHCHCHO + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1889 reaction('C4H6O25 + O <=> CH2CHCHCHO + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1890 reaction('C4H6O25 + OH <=> CH2CHCHCHO + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1891 reaction('C4H6O25 + HO2 <=> CH2CHCHCHO + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1892 reaction('C4H6O25 + CH3 <=> CH2CHCHCHO + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1893 reaction('C4H6O25 + CH3O2 <=> CH2CHCHCHO + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 1894 reaction('C4H61-3OOH4 + HO2 <=> C4H6O1-3OOH4 + OH', [4.100000e+03, 2.74, 1144.4]) # \AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM # Reaction 1895 reaction('C4H61-3OOH4 + HO2 <=> C4H6O2-1OOH4 + OH', [4.100000e+03, 2.74, 1144.4]) # \AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM # Reaction 1896 reaction('C4H6O1-3OOH4 <=> C2H3CHO + CH2O + OH', [6.700000e+39, -8.38, 22782.0]) # \AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM # Reaction 1897 reaction('C4H6O1-3OOH4 <=> C2H3 + HO2CH2CHO', [2.670000e+34, -6.63, 22672.0]) # \AUTHOR: !\REF:ANALOGY TO C4H71-3+HO2 ADDITION,FOLLOWED BY WDM # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RSP_O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1898 reaction('C4H71-1 + O2 <=> C4H71-1O2', [4.070000e+27, -4.67, 5222.0]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A # Reaction 1899 reaction('C4H71-1O2 <=> C3H6CHO-3 + O', [1.220000e+29, -4.71, 42340.0]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A # Reaction 1900 reaction('C4H71-1O2 <=> C2H5CHCO + OH', [1.550000e+24, -3.87, 49850.0]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A # 16_03 !C2H3CHO+CH3<=>C4H7O1-1 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2 # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RSV_O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1901 reaction('C4H71-2 + O2 <=> C4H71-2O2', [4.070000e+27, -4.67, 5222.0]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A # Reaction 1902 reaction('C4H71-2O2 <=> C2H5COCH2 + O', [1.220000e+29, -4.71, 42340.0]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A # 16_03 !CH2CO+C2H5<=>C4H7O1-2 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2 # Reaction 1903 reaction('C4H72-2 + O2 <=> C4H72-2O2', [4.070000e+27, -4.67, 5222.0]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A # Reaction 1904 reaction('C4H72-2O2 <=> CH3CHCOCH3 + O', [1.220000e+29, -4.71, 42340.0]) # \AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A # 16_03 !CH3CHCO+CH3<=>C4H7O2-2 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2 # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ___________________________________________________________________________________________________________ # *******************************************H ADDITION*********************************************! # Reaction 1905 pdep_arrhenius('C4H8-1 + H <=> C2H4 + C2H5', [(0.001, 'atm'), 2.550000e+06, 1.93, 5564.0], [(0.01, 'atm'), 5.560000e+06, 1.83, 5802.0], [(0.1, 'atm'), 1.210000e+09, 1.18, 7472.0], [(1.0, 'atm'), 9.470000e+16, -1.03, 13413.0], [(10.0, 'atm'), 4.500000e+28, -4.24, 23618.0], [(100.0, 'atm'), 7.020000e+32, -5.22, 31754.0], options='duplicate') # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1906 pdep_arrhenius('C4H8-1 + H <=> C2H4 + C2H5', [(0.001, 'atm'), 3.450000e+07, 1.81, 2263.0], [(0.01, 'atm'), 8.060000e+07, 1.71, 2522.0], [(0.1, 'atm'), 1.180000e+10, 1.1, 4077.0], [(1.0, 'atm'), 6.020000e+15, -0.49, 8452.0], [(10.0, 'atm'), 7.580000e+21, -2.14, 14245.0], [(100.0, 'atm'), 2.290000e+21, -1.87, 17243.0], options='duplicate') # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1907 pdep_arrhenius('C4H8-1 + H <=> C3H6 + CH3', [(0.001, 'atm'), 7.830000e+09, 1.17, 1442.0], [(0.01, 'atm'), 3.390000e+10, 1.0, 1895.0], [(0.1, 'atm'), 3.700000e+13, 0.14, 4127.0], [(1.0, 'atm'), 4.570000e+19, -1.54, 9061.0], [(10.0, 'atm'), 8.570000e+23, -2.66, 14140.0], [(100.0, 'atm'), 1.320000e+20, -1.46, 15383.0], options='duplicate') # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1908 pdep_arrhenius('C4H8-1 + H <=> C3H6 + CH3', [(0.001, 'atm'), 1.800000e+06, 1.76, 5900.0], [(0.01, 'atm'), 3.460000e+06, 1.68, 6100.0], [(0.1, 'atm'), 4.020000e+08, 1.1, 7574.0], [(1.0, 'atm'), 1.210000e+16, -0.99, 13175.0], [(10.0, 'atm'), 7.140000e+27, -4.23, 23319.0], [(100.0, 'atm'), 1.000000e+33, -5.49, 31922.0], options='duplicate') # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1909 pdep_arrhenius('C4H8-1 + H <=> PC4H9', [(0.001, 'atm'), 1.350000e+15, -2.81, 1570.0], [(0.01, 'atm'), 5.200000e+16, -2.97, 1992.0], [(0.1, 'atm'), 1.910000e+21, -3.97, 4636.0], [(1.0, 'atm'), 1.900000e+31, -6.46, 11968.0], [(10.0, 'atm'), 2.100000e+40, -8.6, 21058.0], [(100.0, 'atm'), 1.440000e+37, -7.21, 24896.0], options='duplicate') # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1910 pdep_arrhenius('C4H8-1 + H <=> PC4H9', [(0.001, 'atm'), 4.330000e+20, -4.16, -263.0], [(0.01, 'atm'), 1.780000e+22, -4.33, 186.0], [(0.1, 'atm'), 1.980000e+26, -5.18, 2518.0], [(1.0, 'atm'), 3.780000e+32, -6.63, 7265.0], [(10.0, 'atm'), 8.790000e+34, -6.91, 10952.0], [(100.0, 'atm'), 7.800000e+28, -4.79, 10355.0], options='duplicate') # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1911 pdep_arrhenius('C4H8-1 + H <=> SC4H9', [(0.001, 'atm'), 4.070000e+22, -4.51, -771.0], [(0.01, 'atm'), 3.900000e+24, -4.78, -34.0], [(0.1, 'atm'), 2.030000e+29, -5.81, 2970.0], [(1.0, 'atm'), 3.530000e+34, -6.95, 7525.0], [(10.0, 'atm'), 1.190000e+34, -6.42, 9810.0], [(100.0, 'atm'), 1.370000e+26, -3.79, 8012.0], options='duplicate') # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1912 pdep_arrhenius('C4H8-1 + H <=> SC4H9', [(0.001, 'atm'), 3.520000e+12, -2.15, 1466.0], [(0.01, 'atm'), 1.020000e+14, -2.28, 1799.0], [(0.1, 'atm'), 1.160000e+18, -3.13, 4049.0], [(1.0, 'atm'), 5.220000e+27, -5.53, 10963.0], [(10.0, 'atm'), 4.330000e+37, -7.92, 20354.0], [(100.0, 'atm'), 2.220000e+36, -7.06, 25203.0], options='duplicate') # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1913 pdep_arrhenius('C4H8-2 + H <=> C2H4 + C2H5', [(0.001, 'atm'), 8.960000e+06, 1.86, 6209.0], [(0.01, 'atm'), 1.920000e+07, 1.77, 6443.0], [(0.1, 'atm'), 3.970000e+09, 1.11, 8097.0], [(1.0, 'atm'), 3.010000e+17, -1.09, 14023.0], [(10.0, 'atm'), 1.880000e+29, -4.33, 24297.0], [(100.0, 'atm'), 5.150000e+33, -5.39, 32601.0]) # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1914 pdep_arrhenius('C4H8-2 + H <=> C3H6 + CH3', [(0.001, 'atm'), 6.390000e+09, 1.29, 1834.0], [(0.01, 'atm'), 2.600000e+10, 1.12, 2267.0], [(0.1, 'atm'), 2.480000e+13, 0.29, 4456.0], [(1.0, 'atm'), 2.910000e+19, -1.39, 9365.0], [(10.0, 'atm'), 6.130000e+23, -2.53, 14463.0], [(100.0, 'atm'), 1.230000e+20, -1.35, 15762.0]) # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1915 pdep_arrhenius('C4H8-2 + H <=> PC4H9', [(0.001, 'atm'), 3.900000e+14, -2.55, 1729.0], [(0.01, 'atm'), 1.410000e+16, -2.71, 2133.0], [(0.1, 'atm'), 4.310000e+20, -3.69, 4719.0], [(1.0, 'atm'), 4.030000e+30, -6.17, 12020.0], [(10.0, 'atm'), 5.190000e+39, -8.33, 21137.0], [(100.0, 'atm'), 5.170000e+36, -6.98, 25063.0]) # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1916 pdep_arrhenius('C4H8-2 + H <=> SC4H9', [(0.001, 'atm'), 8.340000e+21, -4.21, -602.0], [(0.01, 'atm'), 6.790000e+23, -4.46, 82.0], [(0.1, 'atm'), 2.850000e+28, -5.47, 3003.0], [(1.0, 'atm'), 5.450000e+33, -6.61, 7559.0], [(10.0, 'atm'), 2.330000e+33, -6.11, 9893.0], [(100.0, 'atm'), 3.270000e+25, -3.51, 8145.0]) # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1917 pdep_arrhenius('C4H8-1 + H <=> C4H8-2 + H', [(0.001, 'atm'), 2.980000e+07, 1.86, 3575.0], [(0.01, 'atm'), 6.110000e+07, 1.77, 3794.0], [(0.1, 'atm'), 4.780000e+09, 1.24, 5152.0], [(1.0, 'atm'), 1.020000e+15, -0.25, 9233.0], [(10.0, 'atm'), 6.510000e+20, -1.82, 14806.0], [(100.0, 'atm'), 4.440000e+19, -1.37, 17409.0], options='duplicate') # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1918 pdep_arrhenius('C4H8-1 + H <=> C4H8-2 + H', [(0.001, 'atm'), 1.550000e+04, 2.32, 7049.0], [(0.01, 'atm'), 2.360000e+04, 2.27, 7177.0], [(0.1, 'atm'), 6.600000e+05, 1.86, 8201.0], [(1.0, 'atm'), 1.150000e+12, 0.11, 12789.0], [(10.0, 'atm'), 8.800000e+23, -3.17, 22546.0], [(100.0, 'atm'), 3.720000e+31, -5.16, 32234.0], options='duplicate') # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1919 pdep_arrhenius('SC4H9 <=> PC4H9', [(0.001, 'atm'), 9.600000e+37, -11.04, 38840.0], [(0.01, 'atm'), 6.050000e+40, -11.26, 39461.0], [(0.1, 'atm'), 1.640000e+47, -12.49, 43112.0], [(1.0, 'atm'), 6.530000e+55, -14.27, 50351.0], [(10.0, 'atm'), 2.130000e+56, -13.71, 54866.0], [(100.0, 'atm'), 6.020000e+45, -10.07, 53399.0]) # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1920 pdep_arrhenius('PC4H9 <=> C2H4 + C2H5', [(0.001, 'atm'), 3.440000e+34, -8.1, 28397.0], [(0.01, 'atm'), 1.110000e+39, -9.05, 31891.0], [(0.1, 'atm'), 7.740000e+42, -9.78, 35771.0], [(1.0, 'atm'), 7.470000e+43, -9.67, 38722.0], [(10.0, 'atm'), 2.060000e+39, -7.97, 38955.0], [(100.0, 'atm'), 1.480000e+29, -4.71, 35950.0]) # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1921 pdep_arrhenius('PC4H9 <=> C3H6 + CH3', [(0.001, 'atm'), 3.710000e+25, -5.81, 34965.0], [(0.01, 'atm'), 1.850000e+27, -6.01, 35481.0], [(0.1, 'atm'), 2.460000e+32, -7.16, 38637.0], [(1.0, 'atm'), 2.050000e+42, -9.61, 46415.0], [(10.0, 'atm'), 4.980000e+48, -10.97, 54456.0], [(100.0, 'atm'), 2.230000e+42, -8.68, 56601.0]) # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1922 pdep_arrhenius('SC4H9 <=> C2H4 + C2H5', [(0.001, 'atm'), 8.300000e+25, -5.75, 39343.0], [(0.01, 'atm'), 4.120000e+27, -5.94, 39859.0], [(0.1, 'atm'), 5.570000e+32, -7.1, 43029.0], [(1.0, 'atm'), 4.540000e+42, -9.54, 50839.0], [(10.0, 'atm'), 1.060000e+49, -10.9, 58899.0], [(100.0, 'atm'), 9.940000e+42, -8.7, 61203.0]) # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # Reaction 1923 pdep_arrhenius('SC4H9 <=> C3H6 + CH3', [(0.001, 'atm'), 2.890000e+40, -9.76, 33601.0], [(0.01, 'atm'), 1.800000e+44, -10.5, 37007.0], [(0.1, 'atm'), 2.510000e+46, -10.73, 40237.0], [(1.0, 'atm'), 4.740000e+44, -9.85, 41841.0], [(10.0, 'atm'), 3.790000e+37, -7.44, 40604.0], [(100.0, 'atm'), 4.790000e+26, -4.01, 36898.0]) # \AUTHOR: !\REF: !\COMMENT: QRRK/MSC ANALYSIS WITH CHEMDIS # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\OH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1924 reaction('C4H71-1OH + H <=> PC4H8OH-1', [4.267950e+12, 0.49275069, 4444.5766]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1925 reaction('NC3H7CHO + H <=> PC4H8OH-1', [9.800000e+10, 1.1920556, 8785.5658]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1926 reaction('C2H3OH + C2H5 <=> PC4H8OH-1', [3.000000e+06, 1.8344228, 7337.9231]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1927 reaction('C4H8-1 + OH <=> PC4H8OH-2', [2.100000e+06, 1.8058436, -3292.334]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 !\COMMENT !*2*0.75 # Reaction 1928 reaction('C4H71-1OH + H <=> PC4H8OH-2', [1.600000e+10, 1.114033, 4389.2377]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1929 reaction('C4H72-1OH + H <=> PC4H8OH-2', [2.700000e+11, -0.13433162, 1584.6588]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1930 reaction('C3H6 + CH2OH <=> PC4H8OH-3', [7.000000e+03, 2.4268073, 7063.5143]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1931 reaction('C4H71-4OH + H <=> PC4H8OH-3', [1.500000e+11, 0.88281162, 2750.6294]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1932 reaction('SC4H8OH-1 <=> PC4H8OH-3', [2.900000e+08, 1.3771432, 37865.971]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1933 reaction('C3H6 + CH2OH <=> PC4H8OH-4', [7.000000e+03, 2.4268073, 7063.5143]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1934 reaction('C4H71-4OH + H <=> PC4H8OH-4', [1.500000e+11, 0.88281162, 2750.6294]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1935 reaction('SC4H8OH-1 <=> PC4H8OH-4', [2.900000e+08, 1.3771432, 37865.971]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1936 reaction('NC3H7CHO + H <=> PC4H9O', [4.700000e+09, 1.4346938, 4357.8901]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1937 reaction('NC3H7 + CH2O <=> PC4H9O', [5.000000e+03, 2.4251635, 3238.8952]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1938 reaction('C4H71-2OH + H <=> SC4H8OH-2', [1.400000e+08, 1.5155021, 218.84142]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1939 reaction('C2H5COCH3 + H <=> SC4H8OH-2', [7.000000e+07, 1.8013421, 13223.122]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1940 reaction('C4H8-1 + OH <=> SC4H8OH-1', [7.000000e+05, 1.8018819, -3290.2438]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 !\COMMENT !*2*0.25 # Reaction 1941 reaction('C2H3OH + C2H5 <=> SC4H8OH-1', [6.400000e+06, 1.6708958, 10270.243]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1942 reaction('C4H8-2 + OH <=> SC4H8OH-3', [1.400000e+06, 1.8018819, -3290.2438]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 !\COMMENT !*2*0.25*2 # Reaction 1943 reaction('SC3H5OH + CH3 <=> SC4H8OH-3', [6.400000e+06, 1.6708958, 10270.243]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1944 reaction('C2H5COCH3 + H <=> SC4H9O', [2.700000e+07, 1.7563257, 6206.1519]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1945 reaction('C2H5CHO + CH3 <=> SC4H9O', [1.200000e+04, 2.2838256, 7978.1023]) # \AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519C526 # Reaction 1946 reaction('C4H71-4OH + OH <=> C4H64,2-1OH + H2O', [2.020000e+06, 2.2, -437.2]) # \AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH # Reaction 1947 reaction('C4H71-4OH + HO2 <=> C4H64,2-1OH + H2O2', [3.910000e-01, 3.97, 11702.0]) # \AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \PC4H8OH-2_O2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 1948 reaction('PC4H8OH-2 + O2 <=> PC4H8OH-2O2', [3.600000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1949 reaction('PC4H8OH-2O2 <=> SQC4H8OP', [2.910000e+12, -0.226, 22300.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1950 reaction('PC4H8OH-2O2 <=> C4H72-1OH + HO2', [3.640000e+14, -0.711, 32710.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1951 reaction('PC4H8OH-2O2 <=> C4H71-1OH + HO2', [2.440000e+13, -0.253, 32590.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1952 reaction('SQC4H8OP => C2H5CHO + CH2O + OH', [5.360000e+12, -0.08, 10790.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 1953 reaction('PC4H8OH-2O2 <=> NC4KET21OH + OH', [1.490000e+09, 0.109, 41390.0]) # \AUTHOR: !\REF: !DIFFERENT FROM IC4H8 SYSTEM (ANALOGY WITH SC4H8OH-1 SYSTEM) # Reaction 1954 reaction('C4H72-1OH + OH <=> C4H64,2-1OH + H2O', [2.020000e+06, 2.2, -436.92]) # \AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) # Reaction 1955 reaction('C4H72-1OH + OH <=> C4H63,1-1OH + H2O', [2.690000e+06, 2.2, -436.92]) # \AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) # Reaction 1956 reaction('C4H72-1OH + HO2 <=> C4H64,2-1OH + H2O2', [1.725000e-01, 4.0, 12103.0]) # \AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) # Reaction 1957 reaction('C4H72-1OH + HO2 <=> C4H63,1-1OH + H2O2', [2.300000e-01, 4.0, 12103.0]) # \AUTHOR: !\REF: !ANALOGY WITH C4H8-2+OH (CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) # Reaction 1958 reaction('C4H71-1OH + OH <=> C4H63,1-1OH + H2O', [2.020000e+06, 2.2, -437.2]) # \AUTHOR: !\REF: !ANALOGY WITH C4H8-1+OH # Reaction 1959 reaction('C4H71-1OH + HO2 <=> C4H63,1-1OH + H2O2', [3.910000e-01, 3.97, 11702.0]) # \AUTHOR: !\REF: !ANALOGY WITH C4H8-1+OH # Reaction 1960 reaction('C4H64,2-1OH <=> C4H6 + OH', [7.035000e+16, -1.012, 36070.0]) # \AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028C2055 # Reaction 1961 reaction('C4H63,1-1OH <=> C4H5OH-13 + H', [7.722000e+12, 0.488, 43940.0]) # \AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028C2055 # Reaction 1962 reaction('C4H5OH-13 <=> C4H5-N + OH', [5.610000e+21, -1.612, 106000.0]) # \AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028C2055 # Reaction 1963 reaction('C4H5OH-13 <=> C2H3 + CH2CHO', [2.816000e+24, -2.381, 90130.0]) # \AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028C2055 # Reaction 1964 reaction('NC4KET21OH + OH <=> C2H4COCH2OH + H2O', [8.450000e+11, 0.0, -228.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1965 reaction('NC4KET21OH + HO2 <=> C2H4COCH2OH + H2O2', [2.000000e+11, 0.0, 8698.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1966 reaction('NC4KET21OH + O <=> C2H4COCH2OH + OH', [3.070000e+13, 0.0, 3400.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1967 reaction('NC4KET21OH + H <=> C2H4COCH2OH + H2', [4.460000e+06, 2.0, 3200.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1968 reaction('NC4KET21OH + O2 <=> C2H4COCH2OH + HO2', [1.550000e+13, 0.0, 41970.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1969 reaction('NC4KET21OH + CH3 <=> C2H4COCH2OH + CH4', [1.740000e+00, 3.46, 3680.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1970 reaction('NC4KET21OH + CH3O <=> C2H4COCH2OH + CH3OH', [1.450000e+11, 0.0, 2771.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1971 reaction('NC4KET21OH + CH3O2 <=> C2H4COCH2OH + CH3O2H', [2.000000e+12, 0.0, 15250.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1972 reaction('NC4KET21OH + C2H3 <=> C2H4COCH2OH + C2H4', [3.000000e+11, 0.0, 3400.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1973 reaction('NC4KET21OH + C2H5 <=> C2H4COCH2OH + C2H6', [3.000000e+10, 0.0, 8600.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 1974 reaction('C2H4COCH2OH <=> CH3CHCO + CH2OH', [9.440000e+29, -4.93, 38330.0]) # \AUTHOR: !\REF:ANALOGY WITH SC4H9<=>C3H6+CH3 # Reaction 1975 reaction('PC4H8OH-2O2 <=> SQC4H7OHP-4', [1.439000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF:SHARMA # Reaction 1976 reaction('SQC4H7OHP-4 <=> CY(CCCO)COH + OH', [2.440000e+09, 0.78, 18000.0]) # \AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) # Reaction 1977 reaction('SQC4H7OHP-4 => OH + HOCH2CHO + C2H4', [3.080000e+08, 1.5, 23500.0]) # \AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) # Reaction 1978 reaction('CY(CCCO)COH + H => C2H4 + HOCH2CO + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1979 reaction('CY(CCCO)COH + O => C2H4 + HOCH2CO + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1980 reaction('CY(CCCO)COH + OH => C2H4 + HOCH2CO + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1981 reaction('CY(CCCO)COH + HO2 => C2H4 + HOCH2CO + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1982 reaction('CY(CCCO)COH + CH3 => C2H4 + HOCH2CO + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1983 reaction('CY(CCCO)COH + CH3O2 => C2H4 + HOCH2CO + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1984 reaction('CY(CCCO)COH + H => CH2O + CH2CCH2OH + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1985 reaction('CY(CCCO)COH + O => CH2O + CH2CCH2OH + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1986 reaction('CY(CCCO)COH + OH => CH2O + CH2CCH2OH + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1987 reaction('CY(CCCO)COH + HO2 => CH2O + CH2CCH2OH + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1988 reaction('CY(CCCO)COH + CH3 => CH2O + CH2CCH2OH + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1989 reaction('CY(CCCO)COH + CH3O2 => CH2O + CH2CCH2OH + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 1990 reaction('HOCH2CO <=> CH2OH + CO', [1.070000e+12, 0.63, 16900.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CO<=>CH3+CO # Reaction 1991 reaction('SQC4H7OHP-4 + O2 <=> SQC4H7OHP-4O2', [3.433000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 1992 reaction('SQC4H7OHP-4O2 <=> C4H6OHOOH1-4-3 + HO2', [1.440000e+07, 1.38, 28900.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 1993 reaction('SQC4H7OHP-4O2 <=> NC4KET24OH-1 + OH', [5.790000e+01, 2.9, 17000.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 1994 reaction('C4H6OHOOH1-4-3 => C2H3CHO + CH2OH + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 1995 reaction('C4H6OHOOH1-4-3 => HOCH2CHO + C2H3 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 1996 reaction('NC4KET24OH-1 => CH2O + HOCH2COCH2 + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 1997 reaction('HOCH2CHO + O2 <=> HOCH2CO + HO2', [3.010000e+13, 0.0, 39150.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS # Reaction 1998 reaction('HOCH2CHO + O <=> HOCH2CO + OH', [5.940000e+12, 0.0, 1868.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS # Reaction 1999 reaction('HOCH2CHO + H <=> HOCH2CO + H2', [1.310000e+05, 2.58, 1220.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS # Reaction 2000 reaction('HOCH2CHO + OH <=> HOCH2CO + H2O', [3.370000e+12, 0.0, -619.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS # Reaction 2001 reaction('HOCH2CHO + HO2 <=> HOCH2CO + H2O2', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS # Reaction 2002 reaction('HOCH2CHO + CH3 <=> HOCH2CO + CH4', [7.080000e-04, 4.58, 1966.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS # Reaction 2003 reaction('HOCH2CHO + CH3O2 <=> HOCH2CO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS # Reaction 2004 reaction('HOCH2CHO + CH3CO3 <=> HOCH2CO + CH3CO3H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \SC4H8OH-1_O2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2005 reaction('SC4H8OH-1 + O2 <=> SC4H8OH-1O2', [3.600000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2006 reaction('SC4H8OH-1O2 <=> PQC4H8OS', [9.300000e+10, -0.036, 22890.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2007 reaction('SC4H8OH-1O2 <=> NC4KET12OH + OH', [1.490000e+09, 0.109, 41390.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2008 reaction('PQC4H8OS => C2H5CHO + CH2O + OH', [6.700000e+39, -8.38, 22782.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2009 reaction('PQC4H8OS => C2H5 + HO2CH2CHO', [2.670000e+34, -6.63, 22672.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2010 reaction('SC4H8OH-1O2 <=> C4H71-2OH + HO2', [2.440000e+13, -0.253, 32590.0]) # \AUTHOR: !\REF:DIFFERENT FROM IC4H8 SYSTEM (ANALOGY WITH PC4H8OH-2 SYSTEM) # Reaction 2011 reaction('SC4H8OH-1O2 <=> PQC4H7OHS-3', [1.360000e+07, 1.3, 18200.0]) # \AUTHOR: !\REF:SHARMA # Reaction 2012 reaction('PQC4H7OHS-3 <=> CCY(COCC)OH + OH', [2.590000e+09, 0.69, 16000.0]) # \AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) # Reaction 2013 reaction('PQC4H7OHS-3 => OH + CH2O + SC3H5OH', [1.230000e+09, 1.3, 24900.0]) # \AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) # Reaction 2014 reaction('C4H71-2OH + OH <=> C4H63,1-2OH + H2O', [2.020000e+06, 2.2, -437.2]) # \AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH # Reaction 2015 reaction('C4H71-2OH + HO2 <=> C4H63,1-2OH + H2O2', [3.910000e-01, 3.97, 11702.0]) # \AUTHOR: !\REF:ANALOGY WITH C4H8-1+OH # Reaction 2016 reaction('C4H63,1-2OH <=> C4H612 + OH', [7.035000e+16, -1.012, 36070.0]) # \AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028C2055 # Reaction 2017 reaction('NC4KET12OH + H <=> C2H5CHOHCO + H2', [1.000000e+05, 2.58, 1220.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. # Reaction 2018 reaction('NC4KET12OH + OH <=> C2H5CHOHCO + H2O', [1.700000e+12, 0.0, -619.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. # Reaction 2019 reaction('NC4KET12OH + O <=> C2H5CHOHCO + OH', [5.940000e+12, 0.0, 1868.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. # Reaction 2020 reaction('NC4KET12OH + HO2 <=> C2H5CHOHCO + H2O2', [9.500000e+03, 2.7, 11520.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. # Reaction 2021 reaction('NC4KET12OH + CH3 <=> C2H5CHOHCO + CH4', [1.420000e-03, 4.58, 1966.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. # Reaction 2022 reaction('NC4KET12OH + C2H5 <=> C2H5CHOHCO + C2H6', [7.360000e+04, 2.0, 5917.09]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. # Reaction 2023 reaction('NC4KET12OH + CH3O <=> C2H5CHOHCO + CH3OH', [1.000000e+12, 0.0, 3300.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. # Reaction 2024 reaction('NC4KET12OH + CH3O2 <=> C2H5CHOHCO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. # Reaction 2025 reaction('NC4KET12OH + O2 <=> C2H5CHOHCO + HO2', [9.030000e+13, 0.0, 43320.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. # Reaction 2026 reaction('NC4KET12OH + C2H3 <=> C2H5CHOHCO + C2H4', [3.256000e+05, 2.0, 3965.69]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. # Reaction 2027 reaction('NC4KET12OH + C2H5O <=> C2H5CHOHCO + C2H5OH', [6.030000e+11, 0.0, 3300.0]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. # Reaction 2028 reaction('C2H5CHOHCO <=> C3H6OH1-1 + CO', [5.780000e+14, 0.0, 16843.51]) # \AUTHOR: !\REF:M. PELUCCHI ET AL. COMBUSTION AND FLAME (2015) 162(2) 265C286. # Reaction 2029 reaction('C3H6OH1-1 <=> C2H5CHO + H', [8.981000e+11, 0.271, 32990.0]) # \AUTHOR: !\REF:J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. # Reaction 2030 reaction('C2H3OH + CH3 <=> C3H6OH1-1', [2.040000e+40, -8.25, 24214.0], options='duplicate') # \AUTHOR: !\REF:ANALOGY WITH C2H4+CH3<=>NC3H7 # Reaction 2031 reaction('C2H3OH + CH3 <=> C3H6OH1-1', [1.660000e+21, -3.17, 10241.0], options='duplicate') # \AUTHOR: !\REF:ANALOGY WITH C2H4+CH3<=>NC3H7 # Reaction 2032 reaction('CCY(COCC)OH + H => OH + C2H3COCH3 + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2033 reaction('CCY(COCC)OH + O => OH + C2H3COCH3 + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2034 reaction('CCY(COCC)OH + OH => OH + C2H3COCH3 + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2035 reaction('CCY(COCC)OH + HO2 => OH + C2H3COCH3 + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2036 reaction('CCY(COCC)OH + CH3 => OH + C2H3COCH3 + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2037 reaction('CCY(COCC)OH + CH3O2 => OH + C2H3COCH3 + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2038 reaction('CCY(COCC)OH + H => OH + SC3H5CHO + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2039 reaction('CCY(COCC)OH + O => OH + SC3H5CHO + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2040 reaction('CCY(COCC)OH + OH => OH + SC3H5CHO + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2041 reaction('CCY(COCC)OH + HO2 => OH + SC3H5CHO + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2042 reaction('CCY(COCC)OH + CH3 => OH + SC3H5CHO + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2043 reaction('CCY(COCC)OH + CH3O2 => OH + SC3H5CHO + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2044 reaction('CCY(COCC)OH + H => C2H3OH + CH3CO + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2045 reaction('CCY(COCC)OH + O => C2H3OH + CH3CO + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2046 reaction('CCY(COCC)OH + OH => C2H3OH + CH3CO + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2047 reaction('CCY(COCC)OH + HO2 => C2H3OH + CH3CO + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2048 reaction('CCY(COCC)OH + CH3 => C2H3OH + CH3CO + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2049 reaction('CCY(COCC)OH + CH3O2 => C2H3OH + CH3CO + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2050 reaction('CCY(COCC)OH + H => HCO + SC3H5OH + H2', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2051 reaction('CCY(COCC)OH + O => HCO + SC3H5OH + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2052 reaction('CCY(COCC)OH + OH => HCO + SC3H5OH + H2O', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2053 reaction('CCY(COCC)OH + HO2 => HCO + SC3H5OH + H2O2', [1.000000e+13, 0.0, 15000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2054 reaction('CCY(COCC)OH + CH3 => HCO + SC3H5OH + CH4', [2.000000e+11, 0.0, 10000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2055 reaction('CCY(COCC)OH + CH3O2 => HCO + SC3H5OH + CH3O2H', [1.000000e+13, 0.0, 19000.0]) # \AUTHOR: !\REF:WESTBROOK ESTIMATE # Reaction 2056 reaction('PQC4H7OHS-3 + O2 <=> PQC4H7OHS-3O2', [1.744000e+14, -0.816, -536.5]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 2057 reaction('PQC4H7OHS-3O2 <=> NC4KET13OH-2 + OH', [1.090000e+04, 2.4, 19900.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 2058 reaction('NC4KET13OH-2 => CH3CHO + HOCHCHO + OH', [1.050000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 2059 reaction('PQC4H7OHS-3O2 <=> C4H7O2-1,3OOH', [2.910000e+12, -0.226, 22300.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2060 reaction('PQC4H7OHS-3O2 <=> C4H6OHOOH1-3-4 + HO2', [3.640000e+14, -0.711, 32710.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2061 reaction('PQC4H7OHS-3O2 <=> C4H6OHOOH2-2-1 + HO2', [2.440000e+13, -0.253, 32590.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2062 reaction('C4H7O2-1,3OOH => C3KET12 + CH2O + OH', [5.360000e+12, -0.08, 10790.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2063 reaction('C4H7O2-1,3OOH => HO2CH2CHO + CH3CHO + OH', [6.700000e+39, -8.38, 22782.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2064 reaction('PQC4H7OHS-3O2 <=> NC4KET24OH-3 + OH', [1.490000e+09, 0.109, 41390.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2065 reaction('HOCHCHO + O <=> CHOCHO + OH', [1.460000e-03, 4.73, 1727.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O # Reaction 2066 reaction('HOCHCHO + OH <=> CHOCHO + H2O', [5.810000e-03, 4.28, -3560.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O # Reaction 2067 reaction('HOCHCHO + H <=> CHOCHO + H2', [9.450000e+02, 3.14, 8701.1]) # \AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O # Reaction 2068 reaction('HOCHCHO + HO2 <=> CHOCHO + H2O2', [6.470000e-07, 5.3, 10533.1]) # \AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O # Reaction 2069 reaction('HOCHCHO + CH3 <=> CHOCHO + CH4', [2.035000e+00, 3.57, 7721.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O # Reaction 2070 reaction('HOCHCHO + CH3O2 <=> CHOCHO + CH3O2H', [3.236000e-07, 5.3, 10533.1]) # \AUTHOR: !\REF:ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O # Reaction 2071 reaction('C4H6OHOOH1-3-4 => CH2O + PC3H4OH-3 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 # Reaction 2072 reaction('C4H6OHOOH2-2-1 => CH2O + PC3H4OH-1 + OH', [1.500000e+16, 0.0, 42000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 # Reaction 2073 reaction('NC4KET24OH-3 => CH2O + CH3COCHOH + OH', [1.500000e+16, 0.0, 43000.0]) # \AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 # Reaction 2074 reaction('PC3H4OH-3 <=> C2H3CHO + H', [5.690000e+52, -13.38, 45049.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2075 reaction('PC3H4OH-3 <=> C3H5O', [5.480000e+45, -11.63, 44328.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2076 reaction('PC3H4OH-3 <=> CH2CCH2OH', [2.650000e+36, -8.86, 51019.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2077 reaction('PC3H4OH-3 + O2 <=> C2H3CHO + HO2', [5.260000e+17, -1.638, 869.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2078 reaction('PC3H4OH-1 <=> CH3CHCO + H', [5.690000e+52, -13.38, 45049.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2079 reaction('PC3H4OH-1 <=> PC3H4OH-2', [2.650000e+36, -8.86, 51019.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2080 reaction('PC3H4OH-1 + O2 <=> CH3CHCO + HO2', [5.260000e+17, -1.638, 869.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2081 reaction('CH3COCHOH <=> CH3COCHO + H', [5.690000e+52, -13.38, 45049.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2082 reaction('CH3COCHOH <=> CH3COCH2O', [5.480000e+45, -11.63, 44328.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2083 reaction('CH3COCHOH + O2 <=> CH3COCHO + HO2', [5.260000e+17, -1.638, 869.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \SC4H8OH-3_O2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2084 reaction('SC4H8OH-3 + O2 <=> SC4H8OH-3O2', [3.600000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2085 reaction('SC4H8OH-3O2 <=> SQC4H8OS', [2.910000e+12, -0.226, 22300.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2086 reaction('SC4H8OH-3O2 <=> C4H71-3OH + HO2', [3.640000e+14, -0.711, 32710.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2087 reaction('SC4H8OH-3O2 <=> C4H72-2OH + HO2', [2.440000e+13, -0.253, 32590.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2088 reaction('SQC4H8OS => CH3CHO + CH3CHO + OH', [2.680000e+13, -0.08, 10790.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. !\COMMENT: !*5 # Reaction 2089 reaction('SC4H8OH-3O2 <=> NC4KET23OH + OH', [1.490000e+09, 0.109, 41390.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2090 reaction('SC4H8OH-3O2 <=> SQC4H7OHS-4', [1.439000e+07, 1.4, 20800.0]) # \AUTHOR: !\REF:SHARMA # Reaction 2091 reaction('SQC4H7OHS-4 <=> CCY(COCC)OH + OH', [2.440000e+09, 0.78, 18000.0]) # \AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) # Reaction 2092 reaction('SQC4H7OHS-4 => OH + CH3CHO + C2H3OH', [3.080000e+08, 1.5, 23500.0]) # \AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) # Reaction 2093 reaction('C4H71-3OH + OH <=> C4H63,1-3OH + H2O', [2.020000e+06, 2.2, -437.2]) # \AUTHOR: \REF:ANALOGY WITH C4H8-1+OH # Reaction 2094 reaction('C4H71-3OH + HO2 <=> C4H63,1-3OH + H2O2', [3.910000e-01, 3.97, 11702.0]) # \AUTHOR: \REF:ANALOGY WITH C4H8-1+OH # Reaction 2095 reaction('C4H72-2OH + OH <=> C4H63,1-3OH + H2O', [2.020000e+06, 2.2, -437.2]) # \AUTHOR: \REF:ANALOGY WITH C4H8-1+OH # Reaction 2096 reaction('C4H72-2OH + HO2 <=> C4H63,1-3OH + H2O2', [3.910000e-01, 3.97, 11702.0]) # \AUTHOR: \REF:ANALOGY WITH C4H8-1+OH # Reaction 2097 reaction('C4H63,1-3OH <=> C4H6 + OH', [7.035000e+16, -1.012, 36070.0]) # \AUTHOR: !\REF:S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159 (2012) 2028C2055 # Reaction 2098 reaction('NC4KET23OH + OH <=> CH3COCOHCH3 + H2O', [8.450000e+11, 0.0, -228.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2099 reaction('NC4KET23OH + HO2 <=> CH3COCOHCH3 + H2O2', [2.000000e+11, 0.0, 8698.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2100 reaction('NC4KET23OH + O <=> CH3COCOHCH3 + OH', [3.070000e+13, 0.0, 3400.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2101 reaction('NC4KET23OH + H <=> CH3COCOHCH3 + H2', [4.460000e+06, 2.0, 3200.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2102 reaction('NC4KET23OH + O2 <=> CH3COCOHCH3 + HO2', [1.550000e+13, 0.0, 41970.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2103 reaction('NC4KET23OH + CH3 <=> CH3COCOHCH3 + CH4', [1.740000e+00, 3.46, 3680.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2104 reaction('NC4KET23OH + CH3O <=> CH3COCOHCH3 + CH3OH', [1.450000e+11, 0.0, 2771.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2105 reaction('NC4KET23OH + CH3O2 <=> CH3COCOHCH3 + CH3O2H', [2.000000e+12, 0.0, 15250.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2106 reaction('NC4KET23OH + C2H3 <=> CH3COCOHCH3 + C2H4', [3.000000e+11, 0.0, 3400.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2107 reaction('NC4KET23OH + C2H5 <=> CH3COCOHCH3 + C2H6', [3.000000e+10, 0.0, 8600.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2108 reaction('CH3COHCO + CH3 <=> CH3COCOHCH3', [1.230000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2109 reaction('CH3COHCO + OH <=> SC2H4OH + CO2', [1.730000e+12, 0.0, -1010.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2110 reaction('CH3COHCO + H <=> SC2H4OH + CO', [4.400000e+12, 0.0, 1459.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H5COCH3 REACTIONS # Reaction 2111 reaction('SQC4H7OHS-4 + O2 <=> SQC4H7OHS-4O2', [3.433000e+16, -1.627, 198.7]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 2112 reaction('SQC4H7OHS-4O2 <=> NC4KET24OH-3 + OH', [5.790000e+01, 2.9, 17000.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 2113 reaction('SQC4H7OHS-4O2 <=> C4H7O2-1,3OOH', [9.300000e+10, -0.036, 22890.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2114 reaction('SQC4H7OHS-4O2 <=> C4H6OHOOH1-2-3 + HO2', [2.440000e+13, -0.253, 32590.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2115 reaction('SQC4H7OHS-4O2 <=> NC4KET13OH-2 + OH', [1.490000e+09, 0.109, 41390.0]) # \AUTHOR: !\REF: H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974. # Reaction 2116 reaction('C4H6OHOOH1-2-3 => CH2COHCHO + CH3 + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 2117 reaction('C4H6OHOOH1-2-3 => CH3CHO + SC2H2OH + OH', [1.050000e+16, 0.0, 41600.0]) # \AUTHOR: !\REF:MIYOSHI A/2 COMPARED TO R+O2 # Reaction 2118 reaction('SC2H2OH + HCO <=> CH2COHCHO', [1.810000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2119 reaction('CH2COHCHO + H <=> CH2COHCO + H2', [1.340000e+13, 0.0, 3300.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2120 reaction('CH2COHCHO + O <=> CH2COHCO + OH', [5.940000e+12, 0.0, 1868.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2121 reaction('CH2COHCHO + OH <=> CH2COHCO + H2O', [9.240000e+06, 1.5, -962.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2122 reaction('CH2COHCHO + O2 <=> CH2COHCO + HO2', [1.005000e+13, 0.0, 40700.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2123 reaction('CH2COHCHO + HO2 <=> CH2COHCO + H2O2', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2124 reaction('CH2COHCHO + CH3 <=> CH2COHCO + CH4', [2.608000e+06, 1.78, 5911.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2125 reaction('CH2COHCHO + C2H3 <=> CH2COHCO + C2H4', [1.740000e+12, 0.0, 8440.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2126 reaction('CH2COHCHO + CH3O <=> CH2COHCO + CH3OH', [1.000000e+12, 0.0, 3300.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2127 reaction('CH2COHCHO + CH3O2 <=> CH2COHCO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2128 reaction('SC2H2OH + CO <=> CH2COHCO', [1.510000e+11, 0.0, 4810.0]) # \AUTHOR: !\REF:ANALOGY WITH C2H3CHO REACTIONS # Reaction 2129 reaction('SC2H2OH <=> CH2CO + H', [5.690000e+52, -13.38, 45049.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2130 reaction('SC2H2OH <=> HCCOH + H', [5.400000e+46, -11.63, 44323.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2131 reaction('SC2H2OH <=> C2H2OH', [2.650000e+36, -8.86, 51019.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2132 reaction('SC2H2OH + O2 <=> CH2CO + HO2', [5.260000e+17, -1.638, 869.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # Reaction 2133 reaction('SC2H2OH + O2 <=> HCCOH + HO2', [5.512000e+03, 2.495, -414.0]) # \AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2134 reaction('C4H8-1 + O <=> NC3H7 + HCO', [7.450000e+06, 1.88, 183.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+O # Reaction 2135 reaction('C4H8-1 + O => CH2CO + C2H5 + H', [3.050000e+06, 1.88, 183.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+O # Reaction 2136 reaction('C4H8-1 + O => C2H5CHCO + H + H', [3.050000e+06, 1.88, 183.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+O # Reaction 2137 reaction('C4H8-2 + O <=> CH3 + C2H5CO', [7.450000e+06, 1.88, 183.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+O # Reaction 2138 reaction('C4H8-2 + O => CH2CO + C2H5 + H', [3.050000e+06, 1.88, 183.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+O # Reaction 2139 reaction('C4H8-2 + O => C2H5CHCO + H + H', [3.050000e+06, 1.88, 183.0]) # \AUTHOR: !\REF:ANALOGY WITH C3H6+O # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2140 reaction('SC4H9O2 <=> C4H8-2 + HO2', [7.250000e+09, 0.8, 29900.0], options='duplicate') # \AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) # Reaction 2141 reaction('SC4H9O2 <=> C4H8-2 + HO2', [1.700000e+10, 0.67, 30700.0], options='duplicate') # \AUTHOR: !\REF:VILLANO (FROM KUIWEN'S MECH) # Reaction 2142 pdep_arrhenius('C4H8OOH1-2 <=> C4H8-1 + HO2', [(0.01, 'atm'), 1.090000e+13, -1.38, 9113.0], [(0.1, 'atm'), 2.930000e+18, -2.6, 13142.0], [(1.0, 'atm'), 7.800000e+24, -4.05, 18999.0], [(2.0, 'atm'), 1.760000e+26, -4.32, 20657.0], [(5.0, 'atm'), 7.860000e+26, -4.35, 22246.0], [(10.0, 'atm'), 1.730000e+26, -4.06, 22736.0], [(30.0, 'atm'), 1.390000e+23, -3.04, 22032.0], [(50.0, 'atm'), 1.450000e+21, -2.43, 21227.0]) # \AUTHOR: !\REF:VILLANO !\COMMENT: QRRK # Reaction 2143 pdep_arrhenius('C4H8-1 + HO2 <=> C4H8OOH2-1', [(0.0133, 'atm'), 9.740000e+05, 0.41, 7570.0], [(1.0, 'atm'), 8.430000e+14, -1.76, 12124.0], [(10.0, 'atm'), 1.820000e+20, -3.03, 16135.0], [(100.0, 'atm'), 8.790000e+17, -2.04, 17111.0]) # \AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218C10225 # Reaction 2144 pdep_arrhenius('C4H8-1 + HO2 <=> C4H8O1-2 + OH', [(0.0133, 'atm'), 2.960000e+03, 2.45, 12199.0], [(1.0, 'atm'), 1.690000e+10, 0.51, 16606.0], [(10.0, 'atm'), 2.190000e+17, -1.48, 22209.0], [(100.0, 'atm'), 2.730000e+21, -2.51, 27857.0]) # \AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218C10225 # Reaction 2145 pdep_arrhenius('C4H8OOH2-1 <=> C4H8O1-2 + OH', [(0.0133, 'atm'), 2.750000e+22, -4.39, 12349.0], [(1.0, 'atm'), 2.440000e+29, -5.9, 17573.0], [(10.0, 'atm'), 1.520000e+30, -5.84, 19702.0], [(100.0, 'atm'), 1.930000e+20, -2.66, 16454.0]) # \AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218C10225 # Reaction 2146 pdep_arrhenius('C4H8-2 + HO2 <=> C4H8OOH2-3', [(0.0133, 'atm'), 2.530000e+12, -1.27, 10098.0], [(1.0, 'atm'), 1.340000e+11, -0.48, 8480.0], [(10.0, 'atm'), 1.930000e+17, -2.04, 12122.0], [(100.0, 'atm'), 4.450000e+19, -2.45, 14812.0]) # \AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218C10225 # Reaction 2147 pdep_arrhenius('C4H8-2 + HO2 <=> C4H8O2-3 + OH', [(0.0133, 'atm'), 7.650000e+05, 1.92622, 10745.0], [(1.0, 'atm'), 1.790000e+08, 1.25089, 12370.0], [(10.0, 'atm'), 1.750000e+15, -0.74, 17220.0], [(100.0, 'atm'), 8.370000e+20, -2.28314, 22838.0]) # \AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218C10225 # Reaction 2148 pdep_arrhenius('C4H8OOH2-3 <=> C4H8O2-3 + OH', [(0.0133, 'atm'), 3.020000e+19, -3.51, 9746.0], [(1.0, 'atm'), 6.370000e+24, -4.55, 13480.0], [(10.0, 'atm'), 1.390000e+28, -5.25, 16470.0], [(100.0, 'atm'), 1.540000e+27, -4.69, 17832.0]) # \AUTHOR: !\REF:JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218C10225 # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\RO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2149 reaction('C4H8-1 + CH3O2 <=> C4H8O1-2 + CH3O', [1.000000e+12, 0.0, 14340.0]) # \AUTHOR: !\REF:IN ARAMCO (ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479 (1975). # Reaction 2150 reaction('C4H8-2 + CH3O2 <=> C4H8O2-3 + CH3O', [5.620000e+11, 0.0, 12310.0]) # \AUTHOR: !\REF:IN ARAMCO (SEATTLE, AUGUST, 1988) # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \C4H8-1\C4H8-2 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C4H6 # \MECHCOMMENTS: KPS, 22/07/2015 TWO ABSTRACTION REACTIONS FROM C4H6 ARE DEFINED IN THE WRONG DIRECTION. THERE APPEARS TO BE MANY MANY INCONSITENCIES FOR THE DECOMPOSITION OF C4H7 AND C4H5 RADICALS: TREAT ALL OR NONE AS PRESSURE-DEPENDENT?? # \MECHWARNINGS: C4H4O IS STILL BEING USED FOR FURAN/VINYL KETENE # \MECHWARNINGS: KPS, 03/08/2015 CH3CHCHCHO HAS BEEN RENAMED SC3H5CHO BY SOMEONE IN BASEMECH_2907_C7.INP THIS CHANGE MUST BE DISCUSSED. # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2151 reaction('C4H6 <=> C4H5-I + H', [5.700000e+36, -6.27, 112353.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2152 reaction('C4H6 <=> C4H5-N + H', [5.300000e+44, -8.62, 123608.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2153 reaction('C4H6 <=> C4H4 + H2', [2.500000e+15, 0.0, 94700.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2154 reaction('H2CC + C2H4 <=> C4H6', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:WARNING NO REFERENCE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2155 reaction('C4H6 + H <=> C4H5-N + H2', [1.330000e+06, 2.53, 12240.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2156 reaction('C4H5-N + HO2 <=> C4H6 + O2', [6.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING SOURCE UNCLEAR DEFINED IN WRONG DIRECTION # Reaction 2157 reaction('C4H6 + O <=> C4H5-N + OH', [7.500000e+06, 1.9, 3740.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. # Reaction 2158 reaction('C4H6 + OH <=> C4H5-N + H2O', [6.200000e+06, 2.0, 3430.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. # Reaction 2159 reaction('C4H5-N + H2O2 <=> C4H6 + HO2', [1.210000e+10, 0.0, -596.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING SOURCE UNCLEAR DEFINED IN WRONG DIRECTION # Reaction 2160 reaction('C4H6 + CH3 <=> C4H5-N + CH4', [2.000000e+14, 0.0, 22800.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. # Reaction 2161 reaction('C4H6 + C2H3 <=> C4H5-N + C2H4', [5.000000e+13, 0.0, 22800.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. # Reaction 2162 reaction('C4H6 + C3H3 <=> C4H5-N + C3H4-A', [1.000000e+13, 0.0, 22500.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. # Reaction 2163 reaction('C4H6 + C3H5-A <=> C4H5-N + C3H6', [1.000000e+13, 0.0, 22500.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. # Reaction 2164 reaction('C4H6 + H <=> C4H5-I + H2', [6.650000e+05, 2.53, 9240.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. # Reaction 2165 reaction('C4H5-I + HO2 <=> C4H6 + O2', [6.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING SOURCE UNCLEAR DEFINED IN WRONG DIRECTION # Reaction 2166 reaction('C4H6 + O <=> C4H5-I + OH', [7.500000e+06, 1.9, 3740.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. # Reaction 2167 reaction('C4H6 + OH <=> C4H5-I + H2O', [3.100000e+06, 2.0, 430.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. # Reaction 2168 reaction('C4H5-I + H2O2 <=> C4H6 + HO2', [1.210000e+10, 0.0, -596.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING SOURCE UNCLEAR DEFINED IN WRONG DIRECTION # Reaction 2169 reaction('C4H6 + CH3 <=> C4H5-I + CH4', [1.000000e+14, 0.0, 19800.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. # Reaction 2170 reaction('C4H6 + C2H3 <=> C4H5-I + C2H4', [2.500000e+13, 0.0, 19800.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. # Reaction 2171 reaction('C4H6 + C3H3 <=> C4H5-I + C3H4-A', [5.000000e+12, 0.0, 19500.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. # Reaction 2172 reaction('C4H6 + C3H5-A <=> C4H5-I + C3H6', [5.000000e+12, 0.0, 19500.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\H \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2173 pdep_arrhenius('C4H6 + H <=> C2H4 + C2H3', [(1.0, 'atm'), 1.460000e+30, -4.34, 21647.0], [(10.0, 'atm'), 5.450000e+30, -4.51, 21877.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. # Reaction 2174 reaction('C4H6 + H <=> C3H4-P + CH3', [2.000000e+12, 0.0, 7000.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. # Reaction 2175 reaction('C4H6 + H <=> C3H4-A + CH3', [2.000000e+12, 0.0, 7000.0]) # \AUTHOR: !\REF: WARNING SOURCE UNCLEAR!\COMMENT: WARNING PROBABLY LASKIN ET AL. # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\O \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2176 reaction('C4H6 + O <=> C2H2 + C2H4O1-2', [1.000000e+08, 1.45, -860.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2177 reaction('C4H6 + O <=> SC3H5CO + H', [5.000000e+07, 1.45, -860.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: WARNING THIS PATGHWAY IS NOT IN BASEMECH_2907_C7 # Reaction 2178 reaction('C4H6 + O <=> CH2CHCHCHO + H', [4.500000e+08, 1.45, -860.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\OH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2179 reaction('C4H6 + OH <=> C2H3CHO + CH3', [1.370000e+12, 0.0, -1040.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: TEST, 0525 KWZ # Reaction 2180 reaction('C4H6 + OH <=> C3H5-A + CH2O', [1.370000e+12, 0.0, -1040.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: TEST, 0525 KWZ # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2181 reaction('C4H6 + HO2 <=> C4H6O25 + OH', [1.200000e+12, 0.0, 14000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2182 reaction('C4H6 + HO2 <=> C2H3CHOCH2 + OH', [4.800000e+12, 0.0, 14000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23 # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2183 reaction('C4H6O25 <=> C4H4O + H2', [5.300000e+12, 0.0, 48500.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2184 reaction('C2H3CHOCH2 <=> C4H6O23', [2.000000e+14, 0.0, 50600.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2185 reaction('C4H6O23 <=> SC3H5CHO', [1.950000e+13, 0.0, 49400.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2186 reaction('C4H6O23 <=> C2H4 + CH2CO', [5.750000e+15, 0.0, 69300.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2187 reaction('C4H6O23 <=> C2H2 + C2H4O1-2', [1.000000e+16, 0.0, 75800.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23 # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \FURAN # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2188 reaction('C4H4O <=> CO + C3H4-P', [1.780000e+15, 0.0, 77500.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: WARNING: SHOULD BE UPDATED BASED ON KPS FURANS WORK # Reaction 2189 reaction('C4H4O <=> C2H2 + CH2CO', [5.010000e+14, 0.0, 77500.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: WARNING: SHOULD BE UPDATED BASED ON KPS FURANS WORK # =========================================================================================================== # \ENDSUBSPECIES: FURAN # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2190 pdep_arrhenius('C2H3 + C2H2 <=> C4H4 + H', [(0.0132, 'atm'), 7.200000e+13, -0.48, 6100.0], [(0.0263, 'atm'), 5.000000e+14, -0.71, 6700.0], [(0.12, 'atm'), 4.600000e+16, -1.25, 8400.0], [(1.0, 'atm'), 2.000000e+18, -1.68, 10600.0], [(10.0, 'atm'), 4.900000e+16, -1.13, 11800.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2191 pdep_arrhenius('C2H3 + C2H2 <=> C4H5-N', [(0.0132, 'atm'), 1.100000e+31, -7.14, 5600.0], [(0.0263, 'atm'), 1.100000e+32, -7.33, 6200.0], [(0.12, 'atm'), 2.400000e+31, -6.95, 5600.0], [(1.0, 'atm'), 9.300000e+38, -8.76, 12000.0], [(10.0, 'atm'), 8.100000e+37, -8.09, 13400.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2192 pdep_arrhenius('C2H3 + C2H2 <=> C4H5-I', [(0.0132, 'atm'), 5.000000e+34, -8.42, 7900.0], [(0.0263, 'atm'), 2.100000e+36, -8.78, 9100.0], [(0.12, 'atm'), 1.000000e+37, -8.77, 9800.0], [(1.0, 'atm'), 1.600000e+46, -10.98, 18600.0], [(10.0, 'atm'), 5.100000e+53, -12.64, 28800.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2193 pdep_arrhenius('C2H3 + C2H3 <=> C4H6', [(0.0263, 'atm'), 7.000000e+57, -13.82, 17629.0], [(0.12, 'atm'), 1.500000e+52, -11.97, 16056.0], [(1.0, 'atm'), 1.500000e+42, -8.84, 12483.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: WARNING: THIS REACTION IS IN THE WRONG PLACE!! # Reaction 2194 pdep_arrhenius('C2H3 + C2H3 <=> C4H5-I + H', [(0.0263, 'atm'), 1.500000e+30, -4.95, 12958.0], [(0.12, 'atm'), 7.200000e+28, -4.49, 14273.0], [(1.0, 'atm'), 1.200000e+22, -2.44, 13654.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2195 pdep_arrhenius('C2H3 + C2H3 <=> C4H5-N + H', [(0.0263, 'atm'), 1.100000e+24, -3.28, 12395.0], [(0.12, 'atm'), 4.600000e+24, -3.38, 14650.0], [(1.0, 'atm'), 2.400000e+20, -2.04, 15361.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2196 pdep_arrhenius('C4H5-N <=> C4H5-I', [(0.0132, 'atm'), 2.400000e+60, -16.08, 47500.0], [(0.0263, 'atm'), 1.300000e+62, -16.38, 49600.0], [(0.12, 'atm'), 4.900000e+66, -17.26, 55400.0], [(1.0, 'atm'), 1.500000e+67, -16.89, 59100.0], [(10.0, 'atm'), 2.000000e+60, -14.46, 58600.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2197 pdep_arrhenius('C4H4 + H <=> C4H5-N', [(0.0132, 'atm'), 1.200000e+51, -12.57, 12300.0], [(0.0263, 'atm'), 4.200000e+50, -12.34, 12500.0], [(0.12, 'atm'), 1.100000e+50, -11.94, 13400.0], [(1.0, 'atm'), 1.300000e+51, -11.92, 16500.0], [(10.0, 'atm'), 6.200000e+45, -10.08, 15800.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2198 pdep_arrhenius('C4H4 + H <=> C4H5-I', [(0.0132, 'atm'), 6.100000e+53, -13.19, 14200.0], [(0.0263, 'atm'), 9.600000e+52, -12.85, 14300.0], [(0.12, 'atm'), 2.100000e+52, -12.44, 15500.0], [(1.0, 'atm'), 4.900000e+51, -11.92, 17700.0], [(10.0, 'atm'), 1.500000e+48, -10.58, 18800.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2199 reaction('C4H5-N + H <=> C4H5-I + H', [3.100000e+26, -3.35, 17423.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2200 reaction('C4H5-N + H <=> C4H4 + H2', [1.500000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2201 reaction('C4H5-N + OH <=> C4H4 + H2O', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2202 reaction('C4H5-N + HCO <=> C4H6 + CO', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2203 reaction('C4H5-N + HO2 => C2H3 + CH2CO + OH', [6.600000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2204 reaction('C4H5-N + O2 <=> CH2CHCHCHO + O', [3.000000e+11, 0.29, 11.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2205 reaction('C4H5-N + O2 <=> HCO + C2H3CHO', [9.200000e+16, -1.39, 1010.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2206 reaction('C4H5-N + O2 => H + CO + C2H3CHO', [5.190000e+15, -1.26, 3312.62]) # # \C2 # Reaction 2207 reaction('C4H5-I + H <=> C4H4 + H2', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2208 reaction('C4H5-I + H <=> C3H3 + CH3', [2.000000e+13, 0.0, 2000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2209 reaction('C4H5-I + OH <=> C4H4 + H2O', [4.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2210 reaction('C4H5-I + HCO <=> C4H6 + CO', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2211 reaction('C4H5-I + HO2 => C2H3 + CH2CO + OH', [6.600000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2212 reaction('C4H5-I + O2 <=> CH2CO + CH2CHO', [2.160000e+10, 0.0, 2500.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2213 reaction('C4H5-2 <=> C4H5-I', [1.500000e+67, -16.89, 59100.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2214 reaction('C4H5-2 + H <=> C4H5-I + H', [3.100000e+26, -3.35, 17423.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2215 reaction('C4H5-2 + HO2 => OH + C2H2 + CH3CO', [8.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2216 reaction('C4H5-2 + O2 <=> CH3CO + CH2CO', [2.160000e+10, 0.0, 2500.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2217 reaction('C4H5-2 + OH <=> CH2OH + C3H3', [3.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2218 reaction('C4H5-2 + O <=> CH2O + C3H3', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2219 reaction('C4H6 + C2H3 => C6H6 + H2 + H', [5.620000e+11, 0.0, 3240.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2220 reaction('C4H5-I + C2H2 <=> FULVENE + H', [9.738000e+26, -3.76, 21329.0]) # \AUTHOR: !\ 10ATM/SENOSIAIN&MILLER, J.PHYS.CHEM.A, 2007, PP. 3740-3747 !\COMMENT: # Reaction 2221 reaction('C4H5-N + C2H2 <=> FULVENE + H', [1.740000e+19, -1.86, 12384.0]) # \AUTHOR: !\ 10ATM/SENOSIAIN&MILLER, J.PHYS.CHEM.A, 2007, PP. 3740-3747 !\COMMENT: # Reaction 2222 reaction('C4H5-N + C2H2 <=> C6H6 + H', [1.600000e+16, -1.33, 5400.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2223 reaction('C4H5-N + C2H3 <=> C6H6 + H2', [1.840000e-13, 7.07, -3611.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2224 reaction('C4H5-2 + C2H <=> C3H3 + C3H3', [4.000000e+12, 0.0, 0.0]) # \AUTHOR: !\ JAM6 !\COMMENT: # Reaction 2225 reaction('C4H5-2 + C2H2 <=> C6H6 + H', [5.000000e+14, 0.0, 25000.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2226 reaction('C4H5-2 + C2H4 <=> C5H6 + CH3', [5.000000e+14, 0.0, 25000.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \C4H6 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C4H612 # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2227 reaction('C4H612 <=> C4H5-I + H', [4.200000e+15, 0.0, 92600.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2228 reaction('C4H612 <=> C4H6', [3.000000e+13, 0.0, 65000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2229 falloff_reaction('C3H3 + CH3 (+ M) <=> C4H612 (+ M)', kf=[1.500000e+12, 0.0, 0.0], kf0=[2.600000e+57, -11.94, 9770.0], efficiencies='H2O:6.0 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.175, T3=1341.0, T1=60000.0, T2=9770.0)) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2230 reaction('C4H612 + H <=> C4H5-I + H2', [1.700000e+05, 2.5, 2490.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2231 reaction('C4H612 + CH3 <=> C4H5-I + CH4', [7.000000e+13, 0.0, 18500.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2232 reaction('C4H612 + O <=> C4H5-I + OH', [1.800000e+11, 0.7, 5880.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2233 reaction('C4H612 + OH <=> C4H5-I + H2O', [3.100000e+06, 2.0, -298.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \H_CAT_ISO \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2234 reaction('C4H612 + H <=> C4H6 + H', [2.000000e+13, 0.0, 4000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2235 reaction('C4H612 + H <=> C3H4-A + CH3', [2.000000e+13, 0.0, 2000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2236 reaction('C4H612 + H <=> C3H4-P + CH3', [2.000000e+13, 0.0, 2000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2237 reaction('C4H612 + O <=> CH2CO + C2H4', [1.200000e+08, 1.65, 327.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \C4H612 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C4H6-2 # \MECHCOMMENTS: 2-BUTYNE SUBMECHANISM HAS LITTLE TO NO CHEMISTRY. 1-BUTYNE IS COMPLETELY ABSENT. KPS UPDATED MANY REACTIONS IN C4 MECHANISM AS PART OF FURANS WORK. THIS SHOULD BE INCORPORATED INTO MECHANISM WITH CWZ/YL WORK # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # Reaction 2238 reaction('C4H6-2 <=> C4H6', [3.000000e+13, 0.0, 65000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2239 reaction('C4H6-2 <=> C4H612', [3.000000e+13, 0.0, 67000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2240 reaction('C4H6-2 + H <=> C4H612 + H', [2.000000e+13, 0.0, 4000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2241 reaction('C4H6-2 + H <=> C4H5-2 + H2', [3.400000e+05, 2.5, 2490.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2242 reaction('C4H6-2 + H <=> CH3 + C3H4-P', [2.600000e+05, 2.5, 1000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2243 reaction('C4H6-2 <=> H + C4H5-2', [5.000000e+15, 0.0, 87300.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2244 reaction('C4H6-2 + CH3 <=> C4H5-2 + CH4', [1.400000e+14, 0.0, 18500.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \C4H6-2 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C4H4 # \MECHCOMMENTS: THE C3H3+HCCO REACTION IS HARD TO FIND A LOCATION FOR. DOES THIS REACTION PROCEED THROUGH 1,3,4-PENTATRIENE-1-ONE? KPS HAS CHEMISTRY IN FURANS MECHANISM. # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2245 reaction('C4H3-I + H <=> C4H4', [3.400000e+43, -9.01, 12120.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2246 reaction('C4H4 + H <=> C4H3-N + H2', [6.650000e+05, 2.53, 12240.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2247 reaction('C4H4 + OH <=> C4H3-N + H2O', [3.100000e+07, 2.0, 3430.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2248 reaction('C4H4 + H <=> C4H3-I + H2', [3.330000e+05, 2.53, 9240.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2249 reaction('C4H4 + OH <=> C4H3-I + H2O', [1.550000e+07, 2.0, 430.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2250 reaction('C4H4 + CH3 <=> C4H3-I + CH4', [5.000000e+13, 0.0, 19800.0]) # # Reaction 2251 reaction('C4H4 + CH3 <=> C4H3-N + CH4', [1.000000e+14, 0.0, 22800.0]) # # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2252 reaction('C3H3 + CH2 <=> C4H4 + H', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2253 reaction('C4H4 + O <=> C3H3 + HCO', [6.000000e+08, 1.45, -860.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2254 reaction('C4H4 + OH <=> CH2O + C3H3', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\ JAM !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2255 falloff_reaction('C2H2 + C2H (+ M) <=> C4H3-N (+ M)', kf=[8.300000e+10, 0.899, -363.0], kf0=[1.240000e+31, -4.718, 1871.0], efficiencies='H2O:6.0 C2H6:3.0 CH4:2.0 C2H4:2.5 C2H2:2.5 H2:2.0 CO2:2.0 CO:1.5', falloff=Troe(A=1.0, T3=100.0, T1=5613.0, T2=13390.0)) # \AUTHOR: !\REF: !\COMMENTS: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # Reaction 2256 falloff_reaction('C2H2 + C2H (+ M) <=> C4H3-I (+ M)', kf=[8.300000e+10, 0.899, -363.0], kf0=[1.240000e+31, -4.718, 1871.0], efficiencies='H2O:6.0 C2H6:3.0 CH4:2.0 C2H4:2.5 C2H2:2.5 H2:2.0 CO2:2.0 CO:1.5', falloff=Troe(A=1.0, T3=100.0, T1=5613.0, T2=13390.0)) # \AUTHOR: !\REF: !\COMMENTS: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # Reaction 2257 reaction('C4H2 + H <=> C4H3-N', [1.100000e+42, -8.72, 15300.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2258 reaction('C4H2 + H <=> C4H3-I', [1.100000e+30, -4.92, 10800.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2259 reaction('C4H3-N <=> C4H3-I', [4.100000e+43, -9.49, 53000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2260 reaction('C4H3-N + H <=> C4H3-I + H', [2.500000e+20, -1.67, 10800.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2261 reaction('C4H3-N + H <=> C2H2 + H2CC', [6.300000e+25, -3.34, 10014.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2262 reaction('C4H3-N + H <=> C4H4', [2.000000e+47, -10.26, 13070.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2263 reaction('C4H3-N + H <=> C4H2 + H2', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2264 reaction('C4H3-N + OH <=> C4H2 + H2O', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2265 reaction('C4H3-N + C2H3 <=> C3H3 + C3H3', [4.000000e+12, 0.0, 0.0]) # \AUTHOR: !\ JAM6 !\COMMENT: # Reaction 2266 reaction('C3H3 + CH <=> C4H3-I + H', [5.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2267 reaction('C4H3-I + H <=> C2H2 + H2CC', [2.800000e+23, -2.55, 10780.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2268 reaction('C4H3-I + H <=> C4H2 + H2', [6.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2269 reaction('C4H3-I + OH <=> C4H2 + H2O', [4.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2270 reaction('C4H3-I + O2 <=> HCCO + CH2CO', [7.860000e+16, -1.8, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2271 reaction('C4H3-I + CH2 <=> C3H4-A + C2H', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2272 reaction('C4H4 + C2H <=> L-C6H4 + H', [1.200000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: WARNING: NOT SURE ON REFERENCE # Reaction 2273 reaction('C4H3-N + C2H2 <=> L-C6H4 + H', [2.500000e+14, -0.56, 10600.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2274 reaction('C4H3-N + C2H2 <=> C-C6H4 + H', [6.900000e+46, -10.01, 30100.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2275 reaction('C4H3-N + C2H2 <=> C6H5', [9.600000e+70, -17.77, 31300.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2276 reaction('C4H3-I + CH3 <=> C5H6', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \MISCELLANEOUS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2277 reaction('C3H3 + HCCO <=> C4H4 + CO', [2.500000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \C4H4 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C4H2 # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2278 falloff_reaction('H2CC + C2H2 (+ M) <=> C4H4 (+ M)', kf=[3.500000e+05, 2.055, -2400.0], kf0=[1.400000e+60, -12.599, 7417.0], efficiencies='H2O:6.0 C2H6:3.0 CH4:2.0 C2H4:3.0 C2H2:3.0 H2:2.0 CO2:2.0 CO:1.5', falloff=Troe(A=0.98, T3=56.0, T1=580.0, T2=4164.0)) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2279 reaction('C2H2 + C2H <=> C4H2 + H', [9.600000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2280 reaction('C4H2 + OH <=> H2C4O + H', [6.600000e+12, 0.0, -410.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2281 reaction('C4H2 + OH <=> CO + C3H3', [2.580000e+19, -2.44, 3034.0]) # \AUTHOR: !\ PROC COMB INST 31 185-193 (2007) !\COMMENT: # Reaction 2282 reaction('H2C4O + H <=> C2H2 + HCCO', [5.000000e+13, 0.0, 3000.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2283 reaction('H2C4O + OH <=> CH2CO + HCCO', [1.000000e+07, 2.0, 2000.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2284 reaction('C4H2 + C2H <=> C6H2 + H', [9.600000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2285 reaction('C4H2 + C2H <=> C6H3', [4.500000e+37, -7.68, 7100.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \C4H2 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \NC3H7CHO # \MECHCOMMENTS: THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4/C5 INTERMEDIATES. MATTEO PELUCCHI ALDEHYDES MECHANISMS NEED TO BE INCORPORATED. # \MECHCOMMENTS: NAMING SCHEMES FOR PELUCCHI ALDEHYDE CHEMISTRY MAY BE DIFFERENT IN HIS MECHANISM # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # \\WARNING: MATTEO PELUCCHI CHEMISTRY SHOULD BE INCORPORATED HERE? # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # NC3H7CHO+O2<=>NC3H7CO+HO2 1.200E+005 2.500 37560.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: # NC3H7CHO+OH<=>NC3H7CO+H2O 2.000E+006 1.800 -1300.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: # NC3H7CHO+H<=>NC3H7CO+H2 4.140E+009 1.120 2320.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: # NC3H7CHO+O<=>NC3H7CO+OH 5.940E+012 0.000 1868.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: # NC3H7CHO+HO2<=>NC3H7CO+H2O2 4.090E+004 2.500 10200.0 !\AUTHOR: !\REF:HALF OF CH2O+HO2 !\COMMENT: # NC3H7CHO+CH3<=>NC3H7CO+CH4 2.890E-003 4.620 3210.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: # NC3H7CHO+CH3O<=>NC3H7CO+CH3OH 1.000E+012 0.000 3300.0 !\AUTHOR: !\REF:ANALOGY WITH ACETALDEHYDE !\COMMENT: # NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H 4.090E+004 2.500 10200.0 !\AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: # Reaction 2286 reaction('NC3H7CHO + O2 <=> NC3H7CO + HO2', [3.010000e+13, 0.0, 39150.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 2287 reaction('NC3H7CHO + O <=> NC3H7CO + OH', [5.940000e+12, 0.0, 1868.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 2288 reaction('NC3H7CHO + H <=> NC3H7CO + H2', [1.310000e+05, 2.58, 1220.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 2289 reaction('NC3H7CHO + OH <=> NC3H7CO + H2O', [3.370000e+12, 0.0, -619.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 2290 reaction('NC3H7CHO + HO2 <=> NC3H7CO + H2O2', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 2291 reaction('NC3H7CHO + CH3 <=> NC3H7CO + CH4', [7.080000e-04, 4.58, 1966.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 2292 reaction('NC3H7CHO + CH3O2 <=> NC3H7CO + CH3O2H', [3.010000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:!ANALOGY TO CH3CHO # Reaction 2293 reaction('NC3H7CHO + OH <=> C3H6CHO-3 + H2O', [5.520000e+02, 3.12, -1176.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2294 reaction('NC3H7CHO + HO2 <=> C3H6CHO-3 + H2O2', [3.440000e+12, 0.05, 17880.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2295 reaction('NC3H7CHO + CH3O2 <=> C3H6CHO-3 + CH3O2H', [3.440000e+12, 0.05, 17880.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2296 reaction('NC3H7CHO + OH <=> C3H6CHO-2 + H2O', [4.680000e+07, 1.61, -35.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2297 reaction('NC3H7CHO + HO2 <=> C3H6CHO-2 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2298 reaction('NC3H7CHO + CH3O2 <=> C3H6CHO-2 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2299 reaction('NC3H7CHO + OH <=> C3H6CHO-1 + H2O', [5.280000e+09, 0.97, 1586.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2300 reaction('NC3H7CHO + HO2 <=> C3H6CHO-1 + H2O2', [2.379000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2301 reaction('NC3H7CHO + CH3O2 <=> C3H6CHO-1 + CH3O2H', [2.379000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMP \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2302 reaction('NC3H7CO <=> NC3H7 + CO', [1.000000e+11, 0.0, 9600.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2303 reaction('C2H5CHCO + H <=> C3H6CHO-3', [5.000000e+12, 0.0, 1200.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2304 reaction('C2H3CHO + CH3 <=> C3H6CHO-3', [1.230000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2305 reaction('C3H6CHO-1 <=> C2H4 + CH2CHO', [7.400000e+11, 0.0, 21970.0]) # \AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95. !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \C2H5CHCO # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2306 reaction('C2H5CHCO + OH <=> NC3H7 + CO2', [3.730000e+12, 0.0, -1010.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2307 reaction('C2H5CHCO + H <=> NC3H7 + CO', [4.400000e+12, 0.0, 1459.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2308 reaction('C2H5CHCO + O <=> C3H6 + CO2', [3.200000e+12, 0.0, -437.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \C2H5CHCO # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \SC3H5CHO # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2309 reaction('SC3H5CHO <=> C3H6 + CO', [3.900000e+14, 0.0, 69000.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2310 reaction('SC3H5CO + H <=> SC3H5CHO', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2311 reaction('CH2CHCHCHO + H <=> SC3H5CHO', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF: PITZ ESTIMATE !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2312 reaction('SC3H5CHO + OH <=> SC3H5CO + H2O', [3.370000e+12, 0.0, -619.0]) # \AUTHOR: !\REF:BILL ADDED !\COMMENT: # Reaction 2313 reaction('SC3H5CHO + HO2 <=> SC3H5CO + H2O2', [1.000000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT: # Reaction 2314 reaction('SC3H5CHO + CH3 <=> SC3H5CO + CH4', [3.980000e+12, 0.0, 8700.0]) # \AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT: # Reaction 2315 reaction('SC3H5CHO + O <=> SC3H5CO + OH', [7.180000e+12, 0.0, 1389.0]) # \AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT: # Reaction 2316 reaction('SC3H5CHO + O2 <=> SC3H5CO + HO2', [4.000000e+13, 0.0, 37600.0]) # \AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT: # Reaction 2317 reaction('SC3H5CHO + H <=> SC3H5CO + H2', [2.600000e+12, 0.0, 2600.0]) # \AUTHOR: !\REF:ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\COMMENT: # Reaction 2318 reaction('SC3H5CHO + C2H3 <=> SC3H5CO + C2H4', [1.110000e+00, 3.5, 4682.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2319 reaction('SC3H5CHO + H <=> CH2CHCHCHO + H2', [1.700000e+05, 2.5, 2490.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2320 reaction('SC3H5CHO + O <=> CH2CHCHCHO + OH', [5.240000e+11, 0.7, 5884.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2321 reaction('SC3H5CHO + OH <=> CH2CHCHCHO + H2O', [4.460000e+06, 2.072, 1051.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2322 reaction('SC3H5CHO + CH3 <=> CH2CHCHCHO + CH4', [2.100000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2323 reaction('SC3H5CHO + C2H3 <=> CH2CHCHCHO + C2H4', [2.210000e+00, 3.5, 4682.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2324 reaction('SC3H5CHO + H <=> CH3 + C2H3CHO', [4.000000e+21, -2.39, 11180.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # Reaction 2325 reaction('SC3H5CHO + H <=> C3H6 + HCO', [4.000000e+21, -2.39, 11180.0]) # \AUTHOR: !\REF: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2326 reaction('C3H5-S + CO <=> SC3H5CO', [5.000000e+12, 0.0, 8000.0]) # \AUTHOR: !\REF:PITZ ESTIMATE !\COMMENT: # Reaction 2327 reaction('CH2CHCHCHO <=> C3H5-A + CO', [6.100000e+05, 0.92, -1120.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: SPECIES HAS BEEN RENAMED # Reaction 2328 reaction('CH2CHCHCHO + O2 <=> C2H3CHO + HOCO', [1.200000e+36, -7.25, 33600.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: SPECIES HAS BEEN RENAMED # =========================================================================================================== # \ENDSUBSPECIES: \SC3H5CHO # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \C2H3COCH3 # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2329 reaction('C2H3COCH3 + OH <=> CH3CHO + CH3CO', [1.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2330 reaction('C2H3COCH3 + OH => CH2CO + C2H3 + H2O', [5.100000e+11, 0.0, 1192.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2331 reaction('C2H3COCH3 + HO2 => CH2CHO + CH3CO + OH', [6.030000e+09, 0.0, 7949.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2332 reaction('C2H3COCH3 + HO2 => CH2CO + C2H3 + H2O2', [8.500000e+12, 0.0, 20460.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2333 reaction('C2H3COCH3 + CH3O2 => CH2CHO + CH3CO + CH3O', [3.970000e+11, 0.0, 17050.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2334 reaction('C2H3COCH3 + CH3O2 => CH2CO + C2H3 + CH3O2H', [3.010000e+12, 0.0, 17580.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \C2H3COCH3 # =========================================================================================================== # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \NC3H7CHO # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C2H5COCH3 # \MECHCOMMENTS: KPS, 22/07/2015 THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4 INTERMEDIATES. IS THERE ANY REQUIREMENT TO HAVE IT IN? # \MECHCOMMENTS: KPS HAS MORE DETAILED CHEMISTRY FOR C2H3COCH3 (METHYL VINYL KETONE) IN HIS FURANS MECHANISMS. # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # \\WARNING: REACTION CLASS MISSING? # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2335 reaction('C2H5COCH3 + OH <=> CH2CH2COCH3 + H2O', [7.550000e+09, 0.97, 1586.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: # Reaction 2336 reaction('C2H5COCH3 + HO2 <=> CH2CH2COCH3 + H2O2', [2.380000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\COMMENT: # Reaction 2337 reaction('C2H5COCH3 + O <=> CH2CH2COCH3 + OH', [2.250000e+13, 0.0, 7700.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: # Reaction 2338 reaction('C2H5COCH3 + H <=> CH2CH2COCH3 + H2', [9.160000e+06, 2.0, 7700.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: # Reaction 2339 reaction('C2H5COCH3 + O2 <=> CH2CH2COCH3 + HO2', [2.050000e+13, 0.0, 51310.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: # Reaction 2340 reaction('C2H5COCH3 + CH3 <=> CH2CH2COCH3 + CH4', [3.190000e+01, 3.17, 7172.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: # Reaction 2341 reaction('C2H5COCH3 + CH3O <=> CH2CH2COCH3 + CH3OH', [2.170000e+11, 0.0, 6460.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\COMMENT: # Reaction 2342 reaction('C2H5COCH3 + CH3O2 <=> CH2CH2COCH3 + CH3O2H', [3.010000e+12, 0.0, 19380.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\COMMENT: # Reaction 2343 reaction('C2H5COCH3 + C2H3 <=> CH2CH2COCH3 + C2H4', [5.000000e+11, 0.0, 10400.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: # Reaction 2344 reaction('C2H5COCH3 + C2H5 <=> CH2CH2COCH3 + C2H6', [5.000000e+10, 0.0, 13400.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\COMMENT: # Reaction 2345 reaction('C2H5COCH3 + OH <=> CH3CHCOCH3 + H2O', [8.450000e+11, 0.0, -228.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5COC2H5+OH<=>PRODUCTS; CURRAN 1995 !\COMMENT: # Reaction 2346 reaction('C2H5COCH3 + HO2 <=> CH3CHCOCH3 + H2O2', [2.000000e+11, 0.0, 8698.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: # Reaction 2347 reaction('C2H5COCH3 + O <=> CH3CHCOCH3 + OH', [3.070000e+13, 0.0, 3400.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: # Reaction 2348 reaction('C2H5COCH3 + H <=> CH3CHCOCH3 + H2', [4.460000e+06, 2.0, 3200.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: # Reaction 2349 reaction('C2H5COCH3 + O2 <=> CH3CHCOCH3 + HO2', [1.550000e+13, 0.0, 41970.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: # Reaction 2350 reaction('C2H5COCH3 + CH3 <=> CH3CHCOCH3 + CH4', [1.740000e+00, 3.46, 3680.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: # Reaction 2351 reaction('C2H5COCH3 + CH3O <=> CH3CHCOCH3 + CH3OH', [1.450000e+11, 0.0, 2771.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: # Reaction 2352 reaction('C2H5COCH3 + CH3O2 <=> CH3CHCOCH3 + CH3O2H', [2.000000e+12, 0.0, 15250.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: # Reaction 2353 reaction('C2H5COCH3 + C2H3 <=> CH3CHCOCH3 + C2H4', [3.000000e+11, 0.0, 3400.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: # Reaction 2354 reaction('C2H5COCH3 + C2H5 <=> CH3CHCOCH3 + C2H6', [3.000000e+10, 0.0, 8600.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: # Reaction 2355 reaction('C2H5COCH3 + OH <=> C2H5COCH2 + H2O', [5.100000e+11, 0.0, 1192.0]) # \AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\COMMENT: # Reaction 2356 reaction('C2H5COCH3 + HO2 <=> C2H5COCH2 + H2O2', [2.380000e+04, 2.55, 14690.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: # Reaction 2357 reaction('C2H5COCH3 + O <=> C2H5COCH2 + OH', [5.000000e+12, 0.0, 5962.0]) # \AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\COMMENT: # Reaction 2358 reaction('C2H5COCH3 + H <=> C2H5COCH2 + H2', [9.300000e+12, 0.0, 6357.0]) # \AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\COMMENT: # Reaction 2359 reaction('C2H5COCH3 + O2 <=> C2H5COCH2 + HO2', [2.050000e+13, 0.0, 49150.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: # Reaction 2360 reaction('C2H5COCH3 + CH3 <=> C2H5COCH2 + CH4', [1.620000e+11, 0.0, 9630.0]) # \AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\COMMENT: # Reaction 2361 reaction('C2H5COCH3 + CH3O <=> C2H5COCH2 + CH3OH', [2.170000e+11, 0.0, 4660.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: # Reaction 2362 reaction('C2H5COCH3 + CH3O2 <=> C2H5COCH2 + CH3O2H', [3.010000e+12, 0.0, 17580.0]) # \AUTHOR: !\REF:ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: # Reaction 2363 reaction('C2H5COCH3 + C2H3 <=> C2H5COCH2 + C2H4', [6.150000e+10, 0.0, 4278.0]) # \AUTHOR: !\REF:ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\COMMENT: # Reaction 2364 reaction('C2H5COCH3 + C2H5 <=> C2H5COCH2 + C2H6', [5.000000e+10, 0.0, 11600.0]) # \AUTHOR: !\REF:ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA - (6 X 0.3) KCAL/ MOL (C<=>O); CURRAN 1995 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_DECOMP \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2365 reaction('C2H3COCH3 + H <=> CH3CHCOCH3', [5.000000e+12, 0.0, 1200.0]) # \AUTHOR: !\REF:ANALOGY WITH IC3H6CHO+X -->PRODUCTS !\COMMENT: # Reaction 2366 reaction('CH3CHCO + CH3 <=> CH3CHCOCH3', [1.230000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF:ANALOGY WITH IC3H6CHO+X -->PRODUCTS !\COMMENT: # Reaction 2367 reaction('C2H5COCH2 <=> CH2CO + C2H5', [1.000000e+14, 0.0, 35000.0]) # \AUTHOR: !\REF: WKM 19/ 04/ 2010 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2368 reaction('CH3CHCOCH3 + O2 <=> CH3CHOOCOCH3', [1.000000e+11, 0.0, 0.0]) # \AUTHOR: !\REF: CURRAN AND GAFFURI, 1995 !\COMMENT: # Reaction 2369 reaction('CH3CHOOCOCH3 <=> CH2CHOOHCOCH3', [8.900000e+12, 0.0, 29700.0]) # \AUTHOR: !\REF: CURRAN AND GAFFURI, 1995 !\COMMENT: # Reaction 2370 reaction('C2H3COCH3 + HO2 <=> CH2CHOOHCOCH3', [7.000000e+10, 0.0, 7800.0]) # \AUTHOR: !\REF: CURRAN AND GAFFURI, 1995 !\COMMENT: # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \C2H5COCH3 # ---------------------------------------------------------------------------------------------------------------------------------- # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \END_KINETICS_MODULE: \C4 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \KINETICS_MODULE: \C5 # \MODCOMMENTS: # \MODWARNINGS: KPS, 22/07/2015. WHEN COMBINING JBs PENTANE MECAHNISMS WITH CWs IC4H8 MECHANISMS I NOTICED THAT BOTH AUTHORS APPEAR TO HAVE UNIQUE AND DUPLICATE # \MODWARNINGS: CHEMICAL KINETICS FOR THE SPECIES "\AC5H10". THEREFORE, I HAVE SEPERATED THE C5 ALKENES/DIENES # \MODWARNINGS: AC5H10\BC5H10\CC5H10\B13DE2M INTO SEPERATE SUBMECHANISMS. I HAVE ALSO MOVED JBs AC5H10 KINETICS INTO CWs AC5H10 MECHANISM # \MODWARNINGS: PLEASE SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" TO FIND THIS. # \MODWARNINGS: THERE ARE ALSO OTHER REASONS WHY I HAVE DONE THIS RELATED TO THE FACT # \MODWARNINGS: RELATING TO THE FACT THAT THESE ISOMERS COULD BE IMPORTANT FOR GASOLINE SURROGATES AS THEY ARE REQUIRED TO ACCURATELY PREDICT # \MODWARNINGS: THE DISTILLATION CURVE (HOW MUCH FUEL HAS EVAPORATED AT A GIVEN TEMPERATURE) OF REAL FUELS. # \MODWARNINGS: FOR THIS REASON, IT IS LIKELY THAT A REAL GASOLINE SURROGATE NEEDS AT LEAST: # \MODWARNINGS: HEPTANE/OCTANE/TOLUENE/IC4H8/C5H10/C2H5OH AND DI-ISOBUTYLENE MECHANISMS TO PREDICT BOTH THE EVAPORATION AND CHEMICAL KINETICS # \MODWARNINGS: OF REAL FUELS. # \MODWARNINGS: KPS, 22/07/2015. SOME REACTIONS HAVE BEEN INCORPORATED INTO THIS MECHANISM FROM KWs C6/C7 MECHANISM. THERE ARE SOME "FLOATING" SPECIES AND REACTIONS IN C5/C6/C7 ALKANES. # \MODWARNINGS: MODELLERS NEED TO DISCUSS. # \MODWARNINGS: SPECIES "C5H81-3" IS 1,3-PENTADIENE. THIS SPECIES IS ALREADY IN AROMATIC MECAHNISM. MODELLERS NEED TO DISCUSS. # \MODWARNINGS: JB, 06/10/2015. 2- AND 3-PENTANONE SUBMECHANISMS INCLUDED. # \MODSUBMECHS: # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \NC5H12 # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \OTHER_DECOMPOSITIONS,ETC. \A \N \EA # ___________________________________________________________________________________________________________ # \\WARNING: KPS, NEED TO DISCUSS THESE SPECIES AND REACTIONS WITH JB # Reaction 2371 reaction('C5H81-3 + OH <=> CH2O + C4H71-3', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: # Reaction 2372 reaction('C5H81-3 + OH <=> C2H3CHO + C2H5', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: # Reaction 2373 reaction('C5H81-3 + OH <=> CH3CHO + C3H5-S', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: # Reaction 2374 reaction('C4H7O1-4 <=> CH2O + C3H5-A', [1.326000e+21, -2.349, 25084.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: # 16_03 !C4H8-1+OH<=>SC4H8OH-1 6.534E+015 -1.240 -71.0 !\AUTHOR: JB !\REF: J. ZADOR, A. W. JASPER, J. A. MILLER, PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040-11053 !\COMMENT: FIRST HPL TERM IN HIGH T FIT FOR HYDROXYL ADDITION TO PROP # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \NC5H12 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C5H10-1\C5H10-2 # \MECHCOMMENTS: KPS, 22/07/2015 THERE SEVERAL REASONS WHY I HAVE ADDED THE C5-ENES AS SUBMECHANISMS # \MECHCOMMENTS: 1) SO THEY CAN BE EASILY RECOGNISED/SEPERATED FROM OXIDATION PATHWAYS # \MECHCOMMENTS: 2. THEY ARE COMPONENTS OF GASOLINES AND GOOD MODEL COMPONENTS FOR GASOLINE SURROGATES, AND SO UPDATING THEIR CHEMISTRY WITH MORE DETAIL BASED ON # \MECHCOMMENTS: CWs IC4H8 MECHANISM COULD BE WORTHWILE, AS THEY ARE REQUIRED TO ACCURATELY MODEL THE DISTILLATION CURVE OF A REAL FUEL AND CAN BE USED AS # \MECHCOMMENTS: SENSITIVITY INDUCING COMPONENT AS THEIR RON IS NOT EQUAL MON. 1-PENTENE IS ALSO A GOOD CANDIDATE FOR SURROGATE FUELS. # \MECHWARNINGS: KPS, 22/07/215 JB HAD PATHWAYS FORMING AC5H10 AND ITs DERIVATIVES IN HIS PENTANE MECHANISM # \MECHWARNINGS: THE SPECIES AC5H9-A2 APPEARS TO HAVE 4 REACTIONS IN JBs PENTANES BUT NO FORMATION PATHWAYS. # \MECHWARNINGS: CWZ APPEARS TO HAVE MUCH MORE DETAILED CHEMISTRY FOR AC5H10 SO WE NEED TO DISCUSS C5H10 ISOMERS AS SEPERATE SUBMECHANISMS # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \E_UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2375 reaction('C5H10-1 <=> C2H5 + C3H5-A', [9.864000e+21, -2.086, 75060.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # ANALOGY WITH C3H5-A+CH3 # Reaction 2376 falloff_reaction('C4H71-3 + CH3 (+ M) <=> C5H10-2 (+ M)', kf=[1.000000e+14, -0.32, -262.3], kf0=[3.910000e+60, -12.81, 6250.0], efficiencies='H2O:6.0 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.0)) # \AUTHOR: !\REF: !\COMMENTS: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \E_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # \SITE: \PRIMARY # Reaction 2377 reaction('C5H10-1 + O2 <=> C5H91-5 + HO2', [3.000000e+13, 0.0, 52290.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2378 reaction('C5H10-1 + O <=> C5H91-5 + OH', [9.800000e+05, 2.43, 4750.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2379 reaction('C5H10-1 + H <=> C5H91-5 + H2', [6.650000e+05, 2.54, 6756.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2380 reaction('C5H10-1 + OH <=> C5H91-5 + H2O', [5.270000e+09, 0.97, 1586.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2381 reaction('C5H10-1 + HO2 <=> C5H91-5 + H2O2', [2.380000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2382 reaction('C5H10-1 + CH3 <=> C5H91-5 + CH4', [4.521000e-01, 3.65, 7154.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2383 reaction('C5H10-1 + CH3O <=> C5H91-5 + CH3OH', [2.170000e+11, 0.0, 6458.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2384 reaction('C5H10-1 + CH3O2 <=> C5H91-5 + CH3O2H', [2.380000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2385 reaction('C5H10-2 + O2 <=> C5H92-5 + HO2', [3.000000e+13, 0.0, 52290.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2386 reaction('C5H10-2 + O <=> C5H92-5 + OH', [9.800000e+05, 2.43, 4750.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2387 reaction('C5H10-2 + H <=> C5H92-5 + H2', [6.651000e+05, 2.54, 6756.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2388 reaction('C5H10-2 + OH <=> C5H92-5 + H2O', [5.270000e+09, 0.97, 1586.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2389 reaction('C5H10-2 + HO2 <=> C5H92-5 + H2O2', [2.380000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2390 reaction('C5H10-2 + CH3 <=> C5H92-5 + CH4', [4.521000e-01, 3.65, 7154.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2391 reaction('C5H10-2 + CH3O <=> C5H92-5 + CH3OH', [2.170000e+11, 0.0, 6458.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2392 reaction('C5H10-2 + CH3O2 <=> C5H92-5 + CH3O2H', [2.380000e+04, 2.55, 16490.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # \SITE: \SECONDARY # Reaction 2393 reaction('C5H10-1 + O2 <=> C5H91-4 + HO2', [2.000000e+13, 0.0, 49640.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2394 reaction('C5H10-1 + O <=> C5H91-4 + OH', [5.510000e+05, 2.45, 2830.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2395 reaction('C5H10-1 + H <=> C5H91-4 + H2', [1.300000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2396 reaction('C5H10-1 + OH <=> C5H91-4 + H2O', [4.670000e+07, 1.61, -35.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2397 reaction('C5H10-1 + HO2 <=> C5H91-4 + H2O2', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2398 reaction('C5H10-1 + CH3 <=> C5H91-4 + CH4', [1.510000e+00, 3.46, 5481.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2399 reaction('C5H10-1 + CH3O <=> C5H91-4 + CH3OH', [1.450000e+11, 0.0, 4571.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2400 reaction('C5H10-1 + CH3O2 <=> C5H91-4 + CH3O2H', [9.640000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # \SITE: \ALLYLIC_PRIMARY # Reaction 2401 reaction('C5H10-2 + O2 <=> C5H91-3 + HO2', [3.300000e+12, 0.0, 39900.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2402 reaction('C5H10-2 + O <=> C5H91-3 + OH', [4.410000e+05, 2.42, 3150.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2403 reaction('C5H10-2 + H <=> C5H91-3 + H2', [1.730000e+05, 2.5, 2492.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2404 reaction('C5H10-2 + OH <=> C5H91-3 + H2O', [3.120000e+06, 2.0, -298.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2405 reaction('C5H10-2 + HO2 <=> C5H91-3 + H2O2', [9.639000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2406 reaction('C5H10-2 + CH3 <=> C5H91-3 + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2407 reaction('C5H10-2 + CH3O <=> C5H91-3 + CH3OH', [9.000000e+01, 2.95, 11990.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2408 reaction('C5H10-2 + CH3O2 <=> C5H91-3 + CH3O2H', [9.639000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # \SITE: \ALLYLIC_SECONDARY # Reaction 2409 reaction('C5H10-1 + O2 <=> C5H91-3 + HO2', [2.200000e+12, 0.0, 37220.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2410 reaction('C5H10-1 + O <=> C5H91-3 + OH', [6.600000e+05, 2.43, 1210.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2411 reaction('C5H10-1 + H <=> C5H91-3 + H2', [3.376000e+05, 2.36, 207.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2412 reaction('C5H10-1 + OH <=> C5H91-3 + H2O', [2.764000e+04, 2.64, -1919.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2413 reaction('C5H10-1 + HO2 <=> C5H91-3 + H2O2', [4.820000e+03, 2.55, 10530.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2414 reaction('C5H10-1 + CH3 <=> C5H91-3 + CH4', [3.690000e+00, 3.31, 4002.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2415 reaction('C5H10-1 + CH3O <=> C5H91-3 + CH3OH', [4.000000e+01, 2.9, 8609.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2416 reaction('C5H10-1 + CH3O2 <=> C5H91-3 + CH3O2H', [4.820000e+03, 2.55, 10530.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2417 reaction('C5H10-2 + O2 <=> C5H92-4 + HO2', [2.200000e+12, 0.0, 37220.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2418 reaction('C5H10-2 + O <=> C5H92-4 + OH', [9.900000e+05, 2.43, 1210.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2419 reaction('C5H10-2 + H <=> C5H92-4 + H2', [3.376000e+05, 2.36, 207.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2420 reaction('C5H10-2 + OH <=> C5H92-4 + H2O', [2.764000e+04, 2.64, -1919.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2421 reaction('C5H10-2 + HO2 <=> C5H92-4 + H2O2', [4.820000e+03, 2.55, 10530.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2422 reaction('C5H10-2 + CH3 <=> C5H92-4 + CH4', [3.690000e+00, 3.31, 4002.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2423 reaction('C5H10-2 + CH3O <=> C5H92-4 + CH3OH', [4.000000e+01, 2.9, 8609.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2424 reaction('C5H10-2 + CH3O2 <=> C5H92-4 + CH3O2H', [4.820000e+03, 2.55, 10530.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \E_RADICAL_BETA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2425 reaction('C4H6 + CH3 <=> C5H91-3', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2426 reaction('C5H81-3 + H <=> C5H91-3', [2.500000e+11, 0.51, 2620.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2427 reaction('C3H6 + C2H3 <=> C5H91-4', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2428 reaction('C2H4 + C3H5-A <=> C5H91-5', [1.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2429 reaction('C5H81-3 + H <=> C5H92-4', [4.240000e+11, 0.51, 1230.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2430 reaction('C2H4 + C3H5-S <=> C5H92-5', [2.000000e+11, 0.0, 7800.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \PEROXYL_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2431 reaction('C5H9O1-3 + OH <=> C5H91-3 + HO2', [6.088000e+15, -1.07, 15720.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2432 reaction('C5H9O1-3 + CH3O <=> C5H91-3 + CH3O2', [5.946000e+17, -1.65, 20480.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2433 reaction('C5H9O1-3 + C2H5O <=> C5H91-3 + C2H5O2', [3.893000e+14, -0.72, 18330.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2434 reaction('C5H9O2-4 + OH <=> C5H92-4 + HO2', [7.027000e+15, -1.24, 15890.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2435 reaction('C5H9O2-4 + CH3O <=> C5H92-4 + CH3O2', [6.863000e+17, -1.82, 20650.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2436 reaction('C5H9O2-4 + C2H5O <=> C5H92-4 + C2H5O2', [4.493000e+14, -0.89, 18490.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \ALLYLOXY_RADICAL_BETA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2437 reaction('C5H9O1-3 <=> C2H3CHO + C2H5', [3.131000e+19, -1.85, 10670.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2438 reaction('C5H9O1-3 <=> C2H5CHO + C2H3', [1.417000e+18, -1.56, 23340.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2439 reaction('C5H9O2-4 <=> SC3H5CHO + CH3', [5.983000e+15, -1.13, 9941.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2440 reaction('C5H9O2-4 <=> CH3CHO + C3H5-S', [1.073000e+22, -2.66, 29650.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \C5H10-1\C5H10-2 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \CC5H10\BC5H10 # \MECHCOMMENTS: # \MECHWARNINGS: KPS, 22/07/2015 REACTION CLASS \E_RADICAL_BETA_SCISSION IS EMPTY # \MECHWARNINGS: KPS, 22/07/2015 WHEN COMBINING JBs PENTANE WITH CWs ISO-BUTENE KPS NOTICED THAT BOTH MECAHNISMS HAVE COMMON REACTIONS # \MECHWARNINGS: FOR AC5H10 AND BOTH AUTHORS ARE USING DIFFERENT KINETIC PARAMETERS. THIS WILL HAVE TO BE DISCUSSED # \MECHWARNINGS: I HAVE COMBINED JOHNS AC5H10 REACTIONS WITH CWs AND SEPERATED THEM INTO THEIR REACTION CLASSES MEANING THAT SOME REACTIONS # \MECHWARNINGS: HAVE BEEN REMOVED FROM THIS SUBMECHANISM. EACH RATE CONSTANT IS COMMENTED # \MECHWARNINGS: SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" AT THE TOP OF THE AC5H10 SUBMECH. IT LOOKS LIKE CWs KINETICS ARE MUCH MORE DETAILED. # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \E_UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2441 reaction('BC5H10 <=> C4H72-2 + CH3', [1.217000e+23, -1.926, 101400.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2442 reaction('BC5H10 <=> IC4H7 + CH3', [2.610000e+19, -1.017, 79020.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # ANALOGY WITH C3H5-A+CH3 # Reaction 2443 falloff_reaction('C4H71-3 + CH3 (+ M) <=> CC5H10 (+ M)', kf=[1.000000e+14, -0.32, -262.3], kf0=[3.910000e+60, -12.81, 6250.0], efficiencies='H2O:6.0 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.0)) # \AUTHOR: !\REF: !\COMMENTS: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \E_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # \SITE: \PRIMARY # Reaction 2444 reaction('CC5H10 + H <=> CC5H9-A + H2', [3.900000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2445 reaction('CC5H10 + OH <=> CC5H9-A + H2O', [1.400000e+08, 1.61, -35.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2446 reaction('CC5H10 + HO2 <=> CC5H9-A + H2O2', [2.892000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2447 reaction('CC5H10 + CH3 <=> CC5H9-A + CH4', [4.530000e+00, 3.46, 5481.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2448 reaction('CC5H10 + CH3O <=> CC5H9-A + CH3OH', [4.350000e+11, 0.0, 4571.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2449 reaction('CC5H10 + CH3O2 <=> CC5H9-A + CH3O2H', [2.892000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # \SITE: \ALLYLIC_PRIMARY # Reaction 2450 reaction('BC5H10 + H <=> AC5H9-C + H2', [3.460000e+05, 2.5, 2492.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2451 reaction('BC5H10 + H <=> CC5H9-B + H2', [1.730000e+05, 2.5, 2492.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2452 reaction('BC5H10 + OH <=> AC5H9-C + H2O', [6.240000e+06, 2.0, -298.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2453 reaction('BC5H10 + OH <=> CC5H9-B + H2O', [3.120000e+06, 2.0, -298.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2454 reaction('BC5H10 + HO2 <=> AC5H9-C + H2O2', [1.928000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2455 reaction('BC5H10 + HO2 <=> CC5H9-B + H2O2', [9.639000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2456 reaction('BC5H10 + CH3 <=> AC5H9-C + CH4', [4.420000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2457 reaction('BC5H10 + CH3 <=> CC5H9-B + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2458 reaction('BC5H10 + CH3O <=> AC5H9-C + CH3OH', [1.800000e+02, 2.95, 11990.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2459 reaction('BC5H10 + CH3O <=> CC5H9-B + CH3OH', [9.000000e+01, 2.95, 11990.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2460 reaction('BC5H10 + CH3O2 <=> AC5H9-C + CH3O2H', [1.928000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2461 reaction('BC5H10 + CH3O2 <=> CC5H9-B + CH3O2H', [9.639000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # \SITE: \ALLYLIC_TERTIARY # Reaction 2462 reaction('CC5H10 + H <=> CC5H9-B + H2', [2.650000e+06, 2.2, 0.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2463 reaction('CC5H10 + OH <=> CC5H9-B + H2O', [6.140000e+02, 3.2, -3500.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2464 reaction('CC5H10 + HO2 <=> CC5H9-B + H2O2', [1.810000e+03, 2.5, 7154.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2465 reaction('CC5H10 + CH3 <=> CC5H9-B + CH4', [4.613000e+00, 3.1, 2330.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2466 reaction('CC5H10 + CH3O <=> CC5H9-B + CH3OH', [1.000000e+01, 2.85, 5231.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2467 reaction('CC5H10 + CH3O2 <=> CC5H9-B + CH3O2H', [1.810000e+03, 2.5, 7154.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \WADDINGTON \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2468 reaction('BC5H10 + OH <=> IC3H7 + CH3CHO', [2.000000e+10, 0.0, 4000.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # Reaction 2469 reaction('CC5H10 + OH <=> IC4H9 + CH2O', [2.000000e+10, 0.0, 4000.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \PEROXYL_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2470 reaction('CC5H9-B + HO2 <=> CC5H9O-B + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 2471 reaction('CC5H9-B + CH3O2 <=> CC5H9O-B + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 2472 reaction('CC5H9-B + C2H5O2 <=> CC5H9O-B + C2H5O', [9.640000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \ALLYLOXY_RADICAL_BETA_SCISSION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2473 reaction('AC5H9-D <=> AC5H9-A2', [1.113000e+12, 0.0, 31700.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING! # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \BC5H10\CC5H10 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \AC5H10 # \MECHCOMMENTS: AC5H10 SUBMECH CONTAINS B13DE2M (BUTA-1,3-DIENE-2-METHYL OR 2-METHYL-1,3-BUTADIENE AS A SUBMECH BELOW # \MECHCOMMENTS: IF SIMULATING IC4H10, AC5H10 SUBMECHANISM IN C5-MODULE IS NECESSARY ALONG WITH B13DE2M SUBMECH. # \MECHWARNINGS: KPS, 22/07/2015 WHEN COMBINING JBs PENTANE WITH CWs ISO-BUTENE KPS NOTICED THAT BOTH MECAHNISMS HAVE COMMON REACTIONS # \MECHWARNINGS: FOR AC5H10 AND BOTH AUTHORS ARE USING DIFFERENT KINETIC PARAMETERS. THIS WILL HAVE TO BE DISCUSSED # \MECHWARNINGS: I HAVE COMBINED JOHNS AC5H10 REACTIONS WITH CWs AND SEPERATED THEM INTO THEIR REACTION CLASSED. EACH RATE CONSTANT IS COMMENTED # \MECHWARNINGS: SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" AT THE TOP OF THE AC5H10 SUBMECH. IT LOOKS LIKE CWs KINETICS ARE MUCH MORE DETAILED. # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2474 reaction('AC5H10 <=> C3H5-T + C2H5', [8.922000e+24, -2.409, 100500.0]) # \AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8 # Reaction 2475 falloff_reaction('IC4H7 + CH3 (+ M) <=> AC5H10 (+ M)', kf=[1.500000e+14, -0.32, -262.3], kf0=[5.865000e+60, -12.81, 6250.0], efficiencies='H2O:6.0 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.0)) # \AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8 # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2476 reaction('AC5H10 + H <=> AC5H9-A2 + H2', [1.730000e+05, 2.5, 2492.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2477 reaction('AC5H10 + O <=> AC5H9-A2 + OH', [3.700000e+05, 2.56, -1130.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2478 reaction('AC5H10 + OH <=> AC5H9-A2 + H2O', [3.120000e+06, 2.0, -298.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2479 reaction('AC5H10 + HO2 <=> AC5H9-A2 + H2O2', [9.639000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2480 reaction('AC5H10 + CH3 <=> AC5H9-A2 + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2481 reaction('AC5H10 + CH3O2 <=> AC5H9-A2 + CH3O2H', [9.639000e+03, 2.6, 13910.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2482 reaction('AC5H10 + CH3O <=> AC5H9-A2 + CH3OH', [9.000000e+01, 2.95, 11990.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2483 reaction('AC5H10 + H <=> AC5H9-C + H2', [3.376000e+05, 2.36, 207.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2484 reaction('AC5H10 + OH <=> AC5H9-C + H2O', [2.764000e+04, 2.64, -1919.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2485 reaction('AC5H10 + HO2 <=> AC5H9-C + H2O2', [4.820000e+03, 2.55, 10530.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2486 reaction('AC5H10 + CH3 <=> AC5H9-C + CH4', [3.690000e+00, 3.31, 4002.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2487 reaction('AC5H10 + CH3O2 <=> AC5H9-C + CH3O2H', [4.820000e+03, 2.55, 10530.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2488 reaction('AC5H10 + CH3O <=> AC5H9-C + CH3OH', [4.000000e+01, 2.9, 8609.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2489 reaction('AC5H10 + H <=> AC5H9-D + H2', [1.950000e+06, 2.4, 4471.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2490 reaction('AC5H10 + OH <=> AC5H9-D + H2O', [7.010000e+07, 1.61, -35.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2491 reaction('AC5H10 + CH3 <=> AC5H9-D + CH4', [2.270000e+00, 3.46, 5481.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2492 reaction('AC5H10 + HO2 <=> AC5H9-D + H2O2', [1.450000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2493 reaction('AC5H10 + CH3O <=> AC5H9-D + CH3OH', [2.180000e+11, 0.0, 4571.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2494 reaction('AC5H10 + CH3O2 <=> AC5H9-D + CH3O2H', [1.450000e+04, 2.6, 13910.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2495 reaction('AC5H9-A2 <=> C3H4-A + C2H5', [1.983000e+20, -1.63, 59240.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2496 reaction('B13DE2M + H <=> AC5H9-C', [4.000000e+13, 0.0, 1300.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2497 reaction('C4H612 + CH3 <=> AC5H9-C', [1.760000e+04, 2.48, 6130.0]) # \AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250?275. EXTERNAL CH3 ATOM ADDITION TO PROPENE # Reaction 2498 reaction('B13DE2M + H <=> AC5H9-D', [2.500000e+11, 0.51, 2620.0]) # \AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. INTERNAL H ATOM ADDITION TO PROPENE # Reaction 2499 reaction('AC5H9-D <=> C3H5-T + C2H4', [1.220000e+12, 0.64, 29370.0]) # \AUTHOR: !\REF:CURRAN IJCK, 2006, 38, 250-275. # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # \\WARNING: DUPLICATED KINETICS # Reaction 2500 reaction('AC5H10 + OH <=> SC4H9 + CH2O', [2.000000e+10, 0.0, 4000.0]) # \AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8 # Reaction 2501 reaction('AC5H10 + O <=> SC4H9 + HCO', [7.230000e+05, 2.34, -1050.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2502 reaction('AC5H10 + O <=> IC3H7 + CH3CO', [7.230000e+05, 2.34, -1050.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2503 reaction('AC5H10 + O <=> IC4H9 + HCO', [7.230000e+05, 2.34, -1050.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_RO2 \A \N \EA # ___________________________________________________________________________________________________________ # \\WARNING: DUPLICATED REACTIONS THESE ARE NO DUPLICATES, BUT WE ALL NEED TO DISCUSS COMBINING THESE REACTIONS # Reaction 2504 reaction('AC5H9-C + HO2 <=> AC5H9O-C + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8 # Reaction 2505 reaction('AC5H9-C + CH3O2 <=> AC5H9O-C + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: KPS, THIS REACTION IS FROM CWs IC4H8 # Reaction 2506 reaction('AC5H9-C + C2H5O2 <=> AC5H9O-C + C2H5O', [9.640000e+12, 0.0, 0.0]) # \AUTHOR: KPS, THIS REACTION IS FROM JBs PENTANE # Reaction 2507 reaction('CH3CHO + C3H5-T <=> AC5H9O-C', [9.450000e+02, 2.67, 6850.0]) # \\AUTHOR: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES # Reaction 2508 reaction('AC5H9-C + HO2 <=> B2E2M1OJ + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2509 reaction('AC5H9-C + CH3O2 <=> B2E2M1OJ + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF:FROM LLNL C8-C16 N-ALKANES MECH !\COMMENT: # Reaction 2510 reaction('CH2O + C4H72-2 <=> B2E2M1OJ', [8.800000e+03, 2.48, 6100.0]) # \AUTHOR: !\REF: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !\COMMENT: # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \AC5H10 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \B13DE2M # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2511 reaction('C2H3 + C3H5-T <=> B13DE2M', [8.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 2512 reaction('H + B13DE2MJ <=> B13DE2M', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF: !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2513 reaction('B13DE2M + H <=> B13DE2MJ + H2', [3.644000e+05, 2.455, 4361.2]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 2514 reaction('B13DE2M + O2 <=> B13DE2MJ + HO2', [5.960000e+19, -1.67, 46192.1]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 2515 reaction('B13DE2M + OH <=> B13DE2MJ + H2O', [4.460000e+06, 2.072, 1050.8]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 2516 reaction('B13DE2M + HO2 <=> B13DE2MJ + H2O2', [3.070000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 2517 reaction('B13DE2M + CH3 <=> B13DE2MJ + CH4', [2.210000e+00, 3.5, 5675.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 2518 reaction('B13DE2M + CH3O2 <=> B13DE2MJ + CH3O2H', [7.680000e-02, 4.403, 13547.2]) # \AUTHOR: !\REF: !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2519 reaction('C2H3 + C3H4-A <=> B13DE2MJ', [9.450000e+02, 2.67, 6850.0]) # \AUTHOR: !\REF: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2520 reaction('B13DE2M + H <=> CC5H9-B', [4.240000e+11, 0.51, 1230.0]) # \AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. EXTERNAL H ATOM ADDITION TO PROPENE # Reaction 2521 reaction('B13DE2M + H <=> CC5H9-A', [2.500000e+11, 0.51, 2620.0]) # \AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. INTERNAL H ATOM ADDITION TO PROPENE # Reaction 2522 reaction('B12DE3M + H <=> CC5H9-B', [4.240000e+11, 0.51, 1230.0]) # \AUTHOR: !\REF:H.J. CURRAN, INT. J. CHEM. KIN. 38 (4) (2006) 250-275. EXTERNAL H ATOM ADDITION TO PROPENE # Reaction 2523 reaction('C2H3 + C3H6 <=> CC5H9-A', [9.450000e+02, 2.67, 6850.0]) # \AUTHOR: !\REF: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_RO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2524 reaction('C2H3 + CH3COCH3 <=> CC5H9O-B', [9.450000e+02, 2.67, 6850.0]) # \AUTHOR: !\REF: !J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES\COMMENT: # Reaction 2525 reaction('CC5H9-B + HO2 <=> B2E3M1OJ + OH', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 2526 reaction('CC5H9-B + CH3O2 <=> B2E3M1OJ + CH3O', [7.000000e+12, 0.0, -1000.0]) # \AUTHOR: !\REF: !\COMMENT: # Reaction 2527 reaction('CH2O + IC4H7-I1 <=> B2E3M1OJ', [8.800000e+03, 2.48, 6100.0]) # \AUTHOR: !\REF:J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \B13DE2M # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \TC4H8CHO # \MECHCOMMENTS: KPS, 22/07/2015 NOT SURE WHY THIS IS INCLUDED IN MECHANISM AS THERE ARE NO OBVIOUS FORMATION PATHWAYS # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2528 reaction('TC4H8CHO <=> IC3H5CHO + CH3', [1.000000e+13, 0.0, 26290.0]) # \AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 !\COMMENT: # Reaction 2529 reaction('TC4H8CHO <=> IC4H8 + HCO', [8.520000e+12, 0.0, 20090.0]) # \AUTHOR: !\REF:REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2530 reaction('TC4H8CHO + O2 <=> O2C4H8CHO', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2531 reaction('O2C4H8CHO <=> O2HC4H8CO', [2.160000e+11, 0.0, 15360.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # Reaction 2532 reaction('IC4H8O2H-T + CO <=> O2HC4H8CO', [1.500000e+11, 0.0, 4809.0]) # \AUTHOR: !\REF:CURRAN ESTIMATE !\COMMENT: # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \TC4H8CHO # ---------------------------------------------------------------------------------------------------------------------------------- # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \END_KINETICS_MODULE: \C5 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \KINETICS_MODULE: \C6 # \MODCOMMENTS: # \MODWARNINGS: # \MODSUBMECHS: \NC6H14 \C6H12-1 \C6H12-2 \C6H12-3 \NC5H11CHO \C6H10-15 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C6H101-5 # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2533 pdep_arrhenius('C6H101-5 <=> C3H5-A + C3H5-A', [(1.0, 'atm'), 5.070000e+47, -9.7, 72680.0], [(4.0, 'atm'), 4.220000e+39, -7.3, 69390.0], [(10.0, 'atm'), 2.120000e+35, -6.0, 67620.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2534 reaction('C6H101-5 + H <=> C6H9-A + H2', [6.752000e+05, 2.36, 207.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING # Reaction 2535 reaction('C6H101-5 + O2 <=> C6H9-A + HO2', [4.000000e+14, 0.0, 38890.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING # Reaction 2536 reaction('C6H101-5 + O <=> C6H9-A + OH', [1.320000e+06, 2.43, 1210.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING # Reaction 2537 reaction('C6H101-5 + OH <=> C6H9-A + H2O', [5.528000e+04, 2.64, -1919.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING # Reaction 2538 reaction('C6H101-5 + CH3 <=> C6H9-A + CH4', [7.380000e+00, 3.31, 4002.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2539 reaction('C4H6 + C2H3 <=> C6H9-A', [8.800000e+05, 2.5, 6130.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2540 reaction('C6H101-5 + H => C3H4-A + C3H5-A + H2', [1.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING # Reaction 2541 reaction('C6H101-5 + H <=> C3H5-A + C3H6', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \C6H101-5 # ---------------------------------------------------------------------------------------------------------------------------------- # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \COMMENTS: # \WARNINGS: # \END_KINETICS_MODULE: \C6 # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \KINETICS_MODULE: \AROMATIC # \MODCOMMENTS: # \MODWARNINGS: # \MODSUBMECHS: # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \CORE_TO_AROMATIC_LINKERS # \MECHCOMMENTS: THESE REACTIONS MAY FORM A LINK BETWEEN THE C2/C3/C4 MECHANISM AND THE AROMATIC MECHANISM. THEY ARE STANDALONE WITHIN AROMATIC MODULE, BUT ARE REQUIRED IF ADDING AROMATIC CHEMISTRY TO THE CORE MECHANISM. # \MECHCOMMENTS: PROBABLY NEED A BETTER NAME FOR THIS SUBMECH. # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \MISC \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2542 reaction('L-C6H4 + H <=> C-C6H4 + H', [1.400000e+54, -11.7, 34500.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2543 reaction('C-C6H4 + H <=> C6H5', [2.400000e+60, -13.66, 29500.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2544 reaction('L-C6H4 + H <=> C6H5', [1.700000e+78, -19.72, 31400.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2545 reaction('C6H3 + H <=> L-C6H4', [3.400000e+43, -9.01, 12120.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2546 reaction('L-C6H4 + H <=> C6H3 + H2', [1.330000e+06, 2.53, 9240.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2547 reaction('L-C6H4 + OH <=> C6H3 + H2O', [3.100000e+06, 2.0, 430.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2548 reaction('C6H2 + H <=> C6H3', [1.100000e+30, -4.92, 10800.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2549 reaction('C6H3 + H <=> C6H2 + H2', [3.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2550 reaction('C6H3 + OH <=> C6H2 + H2O', [4.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # Reaction 2551 reaction('C6H3 + H <=> C4H2 + C2H2', [2.800000e+23, -2.55, 10780.0]) # \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !\COMMENT: # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \CORE_TO_AROMATIC_LINKERS # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C6H6 # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2552 falloff_reaction('C6H5 + H (+ M) <=> C6H6 (+ M)', kf=[1.000000e+14, 0.0, 0.0], kf0=[6.600000e+75, -16.3, 7000.0], efficiencies='H2O:6.0 CH4:2.0 H2:2.0 CO2:2.0 CO:1.5', falloff=Troe(A=1.0, T3=0.1, T1=584.9, T2=6113.0)) # \AUTHOR: !\REF:WANG ET AL. C&F, 110: 173. 1994 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # Reaction 2553 reaction('FULVENE <=> C6H6', [2.950000e+31, -4.97, 88470.0]) # \AUTHOR: !\REF:PITZ2001 !\COMMENT: # Reaction 2554 reaction('FULVENE <=> C6H5 + H', [8.511000e+24, -2.505, 113330.0]) # \AUTHOR: !\REF:10ATM/MILLER&KLIPPENSTEIN, J.PHYS.CHEM.A, 2003, PP. 7783-7799 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_CAT_ISO \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2555 reaction('C6H6 + H <=> FULVENE + H', [8.430000e+32, -4.95, 51244.0]) # \AUTHOR: !\REF: 1997BUR/DVI505-514 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2556 reaction('C6H6 + H <=> C6H5 + H2', [2.500000e+14, 0.0, 16000.0]) # \AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: # Reaction 2557 reaction('C6H6 + O2 <=> C6H5 + HO2', [6.300000e+13, 0.0, 60000.0]) # \AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: # Reaction 2558 reaction('C6H6 + O <=> C6H5 + OH', [2.000000e+13, 0.0, 14700.0]) # \AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: # Reaction 2559 reaction('C6H6 + OH <=> C6H5 + H2O', [1.200000e+00, 4.1, -301.0]) # \AUTHOR: !\REF:CHEN&BOZ J. PHYS. CHEM. A 108: 4632 - 4652 2004 !\COMMENT: # Reaction 2560 reaction('C6H6 + HO2 <=> C6H5 + H2O2', [5.500000e+12, 0.0, 28900.0]) # \AUTHOR: !\REF:ESTIMATED !\COMMENT: # Reaction 2561 reaction('C6H6 + CH3 <=> C6H5 + CH4', [7.320000e+12, 0.0, 18920.0]) # \AUTHOR: !\REF:ESTIMATED !\COMMENT: # Reaction 2562 reaction('C6H5 + CH2O <=> C6H6 + HCO', [8.550000e+04, 2.19, 38.0]) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2563 reaction('C6H5 + HCO <=> C6H6 + CO', [8.550000e+04, 2.19, 38.0]) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2564 reaction('C6H5 => H + C4H2 + C2H2', [4.300000e+12, 0.62, 77294.0]) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2565 reaction('C6H6 + O <=> C6H5O + H', [2.200000e+13, 0.0, 4530.0]) # \AUTHOR: !\REF:ALZUETA ET AL. IJCK 32: 498-522 (2000) !\COMMENT: # Reaction 2566 reaction('C6H6 + OH <=> C6H5OH + H', [1.320000e+02, 3.25, 5590.0]) # \AUTHOR: !\REF:TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHI J. PHYS. CHEM. A, 2006, 110 (15), 5081-5090 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_HO2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2567 reaction('C6H5 + HO2 <=> C6H5O + OH', [5.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_O2 \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2568 reaction('C6H5 + O2 <=> C6H5O + O', [2.600000e+13, 0.0, 6120.0]) # \AUTHOR: !\REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. !\COMMENT: # Reaction 2569 reaction('C6H5 + O2 <=> O-C6H4O2 + H', [3.000000e+13, 0.0, 8980.0]) # \AUTHOR: !\REF:FRANK ET AL. SYMP (INT) COMBUST, [PROC] 1994, 25, 833. !\COMMENT: # Reaction 2570 reaction('C6H5 + O2 <=> C6H5OO', [1.860000e+13, -0.22, -711.0]) # \AUTHOR: !\REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 !\COMMENT: # Reaction 2571 reaction('C6H5OO <=> C6H5O + O', [1.270000e+15, -0.246, 38536.0]) # \AUTHOR: !\REF:DA SILVA AND BOZZELLI J PHYS CHEM 112: 3566-3575 !\COMMENT: # Reaction 2572 reaction('C6H5O + OH <=> C6H5OOH', [2.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:WKM ESTIMATED !\COMMENT: # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \C6H6 # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C6H5OH # \MECHCOMMENTS: # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2573 falloff_reaction('C6H5O + H (+ M) <=> C6H5OH (+ M)', kf=[2.000000e+14, 0.0, 0.0], kf0=[1.000000e+94, -21.84, 13880.0], falloff=Troe(A=0.043, T3=304.2, T1=60000.0, T2=5896.0)) # \AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: WKM ESTIMATED # LOW-PRESSURE-LIMIT # TROE PARAMETERS # Reaction 2574 reaction('C6H4OH + H <=> C6H5OH', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # Reaction 2575 reaction('C6H5OH <=> C5H6 + CO', [4.310000e+15, -0.61, 74115.0]) # \AUTHOR: !\REF:WKM A FACTOR *0.5 TO FIT PYROLYSIS DATA !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2576 reaction('C6H5OH + H <=> C6H5O + H2', [1.200000e+14, 0.0, 12400.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # Reaction 2577 reaction('C6H5OH + O2 <=> C6H5O + HO2', [1.000000e+13, 0.0, 38800.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # Reaction 2578 reaction('C6H5OH + O <=> C6H5O + OH', [1.300000e+13, 0.0, 2900.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # Reaction 2579 reaction('C6H5OH + OH <=> C6H5O + H2O', [1.400000e+08, 1.4, -960.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # Reaction 2580 reaction('C6H5OH + HO2 <=> C6H5O + H2O2', [1.000000e+12, 0.0, 10000.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # Reaction 2581 reaction('C6H5OH + CH3 <=> C6H5O + CH4', [1.800000e+11, 0.0, 7700.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # Reaction 2582 reaction('C6H5OH + C3H5-A <=> C6H5O + C3H6', [4.900000e+11, 0.0, 9400.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # Reaction 2583 reaction('C6H5OH + C4H5-I <=> C6H5O + C4H6', [4.900000e+11, 0.0, 9400.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # Reaction 2584 reaction('C6H5OH + C6H5 <=> C6H5O + C6H6', [4.900000e+12, 0.0, 4400.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # Reaction 2585 reaction('C6H5OH + C6H5OO <=> C6H5O + C6H5OOH', [1.330000e+11, 0.0, 14000.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # Reaction 2586 reaction('C6H5OH + H <=> C6H4OH + H2', [1.700000e+14, 0.0, 16000.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # Reaction 2587 reaction('C6H5OH + O <=> C6H4OH + OH', [2.000000e+13, 0.0, 14700.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # Reaction 2588 reaction('C6H5OH + OH <=> C6H4OH + H2O', [1.400000e+13, 0.0, 4600.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # Reaction 2589 reaction('C6H5OH + HO2 <=> C6H4OH + H2O2', [4.000000e+11, 0.0, 28900.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # Reaction 2590 reaction('C6H5OH + CH3 <=> C6H4OH + CH4', [2.000000e+12, 0.0, 15000.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_ADDITION\O \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2591 reaction('C6H5OH + O <=> OC6H4OH + H', [1.600000e+13, 0.0, 3400.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2592 reaction('C6H5O <=> CO + C5H5', [2.000000e+11, 0.0, 43900.0]) # \AUTHOR: !\REF:WKM A FACTOR REDUCED FROM 2.5E+11 TO 2.0E+11 TO FIT DATA BENZENE FLOW REACTOR DATA (LOVELL) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2593 reaction('C6H5O + H <=> CO + C5H6', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: # Reaction 2594 reaction('C6H5O + O <=> C5H5 + CO2', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: # Reaction 2595 reaction('C6H5O + O <=> OC6H4OH', [2.600000e+10, 0.47, 800.0]) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2596 reaction('C6H4OH + O2 <=> OC6H4OH + O', [2.100000e+13, 0.0, 6100.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # Reaction 2597 reaction('OC6H4OH <=> C5H4OH + CO', [7.400000e+11, 0.0, 43800.0]) # \AUTHOR: !\REF:DA COSTA ET AL. INT J CHEM KINET 35: 503-524, 2003 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_O_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2598 reaction('C6H5O + O <=> P-C6H4O2 + H', [4.250000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: # Reaction 2599 reaction('C6H5O + O <=> O-C6H4O2 + H', [8.500000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_HO2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2600 reaction('C6H5O + HO2 <=> O-OC6H5OJ + OH', [2.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:UP AND IT IS NOT SEEN IN THE EXPERIMENT !\COMMENT: # Reaction 2601 reaction('P-C6H4O2 + H <=> P-OC6H5OJ', [4.000000e+12, 0.0, 9740.0]) # \AUTHOR: !\REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 !\COMMENT: # Reaction 2602 reaction('O-C6H4O2 + H <=> O-OC6H5OJ', [4.000000e+12, 0.0, 6960.0]) # \AUTHOR: !\REF: WKM ESTIMATED FROM METHODS DESCRIBED IN CURRAN INT J CHEM KINET 38: 250-275, 2006 !\COMMENT: # =========================================================================================================== # \SUBSPECIES: O-C6H4O2\P-C6H4O2 # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2603 reaction('O-C6H4O2 <=> C5H4O + CO', [1.000000e+12, 0.0, 40000.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: # Reaction 2604 reaction('P-C6H4O2 <=> C5H4O + CO', [3.700000e+11, 0.0, 59000.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: # Reaction 2605 reaction('P-C6H3O2 + H <=> P-C6H4O2', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2606 reaction('P-C6H4O2 + H <=> P-C6H3O2 + H2', [2.000000e+12, 0.0, 8100.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: # Reaction 2607 reaction('P-C6H4O2 + O <=> P-C6H3O2 + OH', [1.400000e+13, 0.0, 14700.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: # Reaction 2608 reaction('P-C6H4O2 + OH <=> P-C6H3O2 + H2O', [1.000000e+06, 2.0, 4000.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2609 reaction('P-C6H4O2 + H <=> C5H5O + CO', [2.500000e+13, 0.0, 4700.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: # Reaction 2610 reaction('P-C6H4O2 + O => 2 CO + C2H2 + CH2CO', [3.000000e+13, 0.0, 5000.0]) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2611 reaction('P-C6H3O2 + H <=> 2 C2H2 + 2 CO', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: # Reaction 2612 reaction('P-C6H3O2 + O => C2H2 + HCCO + 2 CO', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 30: 683-697, 1998 !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \O-C6H4O2\P-C6H4O2 # =========================================================================================================== # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \C6H5OH # ---------------------------------------------------------------------------------------------------------------------------------- # ---------------------------------------------------------------------------------------------------------------------------------- # \SUBMECH: \C5H6 # \MECHCOMMENTS: C4H4O IS STILL BEING USED AS NAME FOR BOTH VINYL KETENE AND FURAN, WHICH ARE ISOMERS. KPS UPDATED MUCH OF THIS CHEMISTRY DURING FURANS MECHANISM DEVELOPMENT. INCORPORATE INTO LATES BUTENES BEFORE ALL ARE FINALISED. # \MECHWARNINGS: # ---------------------------------------------------------------------------------------------------------------------------------- # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2613 reaction('C5H6 + C2H3 <=> C6H6 + CH3', [2.100000e+67, -16.08, 42460.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2614 falloff_reaction('C5H5 + H (+ M) <=> C5H6 (+ M)', kf=[2.600000e+14, 0.0, 0.0], kf0=[4.400000e+80, -18.28, 12994.0], efficiencies='H2O:6.0 CH4:2.0 H2:2.0 CO2:2.0 CO:1.5', falloff=Troe(A=0.068, T3=400.7, T1=4136.0, T2=5502.0)) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # Reaction 2615 falloff_reaction('C5H6 (+ M) <=> C3H4-A + C2H2 (+ M)', kf=[3.800000e+17, 0.0, 104000.0], kf0=[1.000000e+98, -22.25, 126321.5], efficiencies='H2O:6.0 CH4:2.0 H2:2.0 CO2:2.0 CO:1.5', falloff=Troe(A=0.1441, T3=5.358, T1=3284.0, T2=6710000000.0)) # \AUTHOR: !\REF:MACKIE ET AL. PHYS CHEM CHEM PHYS 3 2467 2001 !\COMMENT: # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # Reaction 2616 reaction('C#CCVCCJ + H <=> C5H6', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2617 reaction('C5H6 + H <=> C5H5 + H2', [7.200000e+13, 0.0, 3500.0]) # \AUTHOR: !\REF:ROY AND FRANK, 21ST INTERNATIONAL SYMPOSIUM ON SHOCKWAVES, 1997 PPER 1560 !\COMMENT: # Reaction 2618 reaction('C5H6 + O2 <=> C5H5 + HO2', [4.000000e+13, 0.0, 37150.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2619 reaction('C5H6 + O <=> C5H5 + OH', [4.800000e+04, 2.71, 1100.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2620 reaction('C5H6 + OH <=> C5H5 + H2O', [3.080000e+06, 2.0, 0.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2621 reaction('C5H6 + HO2 <=> C5H5 + H2O2', [1.100000e+04, 2.6, 12900.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2622 reaction('C5H6 + CH3 <=> C5H5 + CH4', [1.800000e-01, 4.0, 0.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2623 reaction('C5H6 + HCO <=> C5H5 + CH2O', [1.080000e+08, 1.9, 16000.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2624 reaction('C5H6 + C2H3 <=> C5H5 + C2H4', [1.200000e-01, 4.0, 0.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2625 reaction('C5H6 + C3H5-A <=> C5H5 + C3H6', [5.500000e+10, 0.0, 5505.0]) # \AUTHOR: !\1997BUR/DVI505-514 !\COMMENT: WARNING NOTED IN MEHL MECHANISM SAYS THIS WAS DIVIDED BY 2 # Reaction 2626 reaction('C5H6 + C4H5-I <=> C5H5 + C4H6', [6.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: # Reaction 2627 reaction('C5H6 + C4H5-N <=> C5H5 + C4H6', [6.000000e+12, 0.0, 0.0]) # \AUTHOR: KPS !\REF: ADOPTED FROM MEHL AROMATIC!\COMMENT: WARNING: ADDED ON 06/08/2015 WAS MISSING FROM PREVIOUS VERSIONS OF MECHANISM # Reaction 2628 reaction('C5H6 + C6H5 <=> C5H5 + C6H6', [1.000000e-01, 4.0, 0.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2629 reaction('C5H6 + C6H5O <=> C5H5 + C6H5OH', [3.160000e+11, 0.0, 8000.0]) # \AUTHOR: !\REF:EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\COMMENT: # Reaction 2630 reaction('C5H6 + C5H5 <=> C6H6 + C4H5-N', [5.000000e+09, 0.0, 0.0]) # \AUTHOR: !\REF:ON OTHER CONDITIONS. !\COMMENT: WARNING # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2631 reaction('C5H6 + H <=> C2H2 + C3H5-A', [1.548000e+37, -6.18, 32890.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2632 reaction('C5H6 + H <=> C5H7', [2.400000e+73, -17.85, 31500.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2633 reaction('C5H6 + O <=> C5H5O + H', [8.900000e+12, -0.15, 590.0], options='duplicate') # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2634 reaction('C5H6 + O <=> C5H5O + H', [5.600000e+12, -0.06, 200.0], options='duplicate') # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2635 reaction('C5H6 + H <=> CVCCJCVC', [1.100000e+14, -0.16, 3100.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2636 reaction('C5H6 + OH <=> CVCCJCVCOH', [1.100000e+13, -0.07, 870.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2637 reaction('CVCCJCVCOH + O2 <=> HOCVCCVO + CH2CHO', [1.200000e+36, -7.25, 33600.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \C5H7 # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2638 reaction('C5H7 <=> CVCCJCVC', [3.200000e+15, 0.0, 39500.0]) # \AUTHOR: !\REF:ARENDS ET AL. J PHYS CHEM 97: 7914 1993 !\COMMENT: # Reaction 2639 reaction('CVCCJCVC <=> CVCCVCCJ', [5.400000e+11, -0.7, 60.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # \WARNING: CVCCVCCJ+H<=>CVCCVCC 2.300E+020 -1.600 3020.0 !\AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT:WARNING 1,3-PENTADIENE HAS BEEN RENAMED IN KZ VERSION. THIS REACTION HAS BEEN GIVEN PRESSURE-DE # Reaction 2640 falloff_reaction('CVCCVCCJ + H (+ M) <=> C5H81-3 (+ M)', kf=[2.000000e+14, 0.0, 0.0], kf0=[1.330000e+60, -12.0, 5967.8], efficiencies='H2O:6.0 C2H6:3.0 AR:0.7 CO:1.5 CH4:2.0 H2:2.0 CO2:2.0', falloff=Troe(A=0.02, T3=1096.6, T1=1096.6, T2=6859.5)) # \AUTHOR: KPS !\REF: THIS IS RATE CONSTANT IN MOST RECENT MEHL MECHANISM !\COMMENT: REACTION WAS MISSING FROM PREVIOUS VERSIONS OF ARAMCO # LOW-PRESSURE-LIMIT # TROE PARAMETERS # 3RD BODY COLLIDER EFFICIENCIES # Reaction 2641 reaction('CVCCJCVC + O2 <=> C2H3CHO + CH2CHO', [1.200000e+36, -7.25, 33600.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2642 reaction('CVCCJCVC + O <=> C2H3CHO + C2H3', [2.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \C5H7 # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \CVCCCVC # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL_CHEMACT \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2643 reaction('CVCCVCCJ + H <=> C4H5-N + CH3', [2.900000e+26, -2.18, 36770.0]) # \AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !\COMMENT: WARNING RATE CONSTANT HAS STRANGE REVERSE RATE CONSTANT # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2644 reaction('C5H81-3 + H <=> CVCCVCCJ + H2', [7.000000e+06, 2.0, 5000.0]) # \AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !\COMMENT: # Reaction 2645 reaction('C5H81-3 + OH <=> CVCCVCCJ + H2O', [7.000000e+06, 2.0, 0.0]) # \AUTHOR: !\REF:MARINOV ET AL. COMBUST SCI TECH 116:211 1996 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2646 reaction('C5H81-3 + H <=> C4H6 + CH3', [5.200000e+71, -16.38, 51000.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2647 reaction('CVCCVCCJ + OH <=> CVCCVCCOH', [1.500000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2648 reaction('CVCCVCCJ + O2 <=> CH2CHCHCHO + CH2O', [8.200000e+10, 0.18, 9140.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2649 reaction('CVCCVCCOH + H <=> C4H6 + CH2OH', [2.500000e+34, -6.12, 16250.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \CVCCCVC # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_OXIDATION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2650 reaction('C5H7 + O2 <=> OC5H7O', [8.900000e+24, -3.8, 20000.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2651 reaction('OC5H7O + O2 <=> OC4H6O + HOCO', [6.300000e+05, -7.25, 33600.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2652 reaction('OC4H6O + H <=> OC4H5O + H2', [2.300000e+10, 1.05, 3279.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2653 reaction('OC4H6O + OH <=> OC4H5O + H2O', [3.500000e+09, 1.18, -447.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2654 reaction('OC4H5O + O2 <=> O2CCHOOJ + C2H4', [1.600000e+45, -9.92, 20670.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2655 reaction('O2CCHOOJ <=> HOCO + CO2', [3.000000e+13, 0.0, 4000.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2656 reaction('C5H7 + H <=> C5H6 + H2', [3.600000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: # Reaction 2657 reaction('C5H7 + O <=> C5H6 + OH', [1.000000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: # Reaction 2658 reaction('C5H7 + OH <=> C5H6 + H2O', [2.400000e+13, 0.0, 0.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2659 reaction('C5H6 + HO2 <=> C5H7 + O2', [1.300000e+15, -1.07, 9530.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \C5H7 # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \HOCVCCVO # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2660 reaction('HOCVCCVO + OH <=> HOCVCCJVO + H2O', [2.690000e+10, 0.76, -340.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2661 reaction('HOCVCCVO + HO2 <=> HOCVCCJVO + H2O2', [1.000000e+12, 0.0, 11920.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2662 reaction('HOCVCCVO + CH3 <=> HOCVCCJVO + CH4', [3.980000e+12, 0.0, 8700.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2663 reaction('HOCVCCVO + O <=> HOCVCCJVO + OH', [7.180000e+12, 0.0, 1389.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2664 reaction('HOCVCCVO + O2 <=> HOCVCCJVO + HO2', [2.000000e+13, 0.0, 40700.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2665 reaction('HOCVCCVO + H <=> HOCVCCJVO + H2', [2.600000e+12, 0.0, 2600.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2666 reaction('C2H2OH + CO <=> HOCVCCJVO', [1.510000e+11, 0.0, 4810.0]) # \AUTHOR: !\REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \HOCVCCVO # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2667 reaction('C5H5 <=> C3H3 + C2H2', [1.980000e+68, -15.0, 124900.0]) # \AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !\COMMENT: # Reaction 2668 reaction('C#CCVCCJ <=> C5H5', [8.000000e+13, 0.0, 34058.3]) # \AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !\COMMENT: # Reaction 2669 reaction('C3H3 + C2H2 <=> C#CCVCCJ', [4.110000e+72, -18.2, 45400.0]) # \AUTHOR: !\REF:LIN J COMPUT CHEM 21 415-425 2000 !\COMMENT: # Reaction 2670 reaction('C#CCVCCJ + H <=> C5H6-L', [1.000000e+10, 0.0, 0.0]) # \AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) !\COMMENT: # Reaction 2671 reaction('C5H6-L + O <=> C#CCVCCJ + OH', [1.000000e+10, 0.0, 0.0]) # \AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) !\COMMENT: # Reaction 2672 reaction('C5H6-L + OH <=> C#CCVCCJ + H2O', [1.000000e+10, 0.0, 0.0]) # \AUTHOR: !\REF:LINDSTEDT C&F 99:551-561 (1994) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_OXIDATION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2673 reaction('C5H5 + HO2 <=> C5H5O + OH', [6.300000e+29, -4.69, 11650.0]) # \AUTHOR: !\REF:RISTORI ET AL. COMBUST. SCI. AND TECH 2001. VOL. 167. PP. 223-256 !\COMMENT: # Reaction 2674 reaction('C5H5 + O2 <=> C4H4O + HCO', [6.000000e+18, -2.48, 10970.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2675 reaction('C5H5 + O <=> C4H5-N + CO', [3.200000e+13, -0.17, 440.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2676 reaction('C5H5 + O <=> C5H4O + H', [5.800000e+13, -0.02, 20.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2677 reaction('C5H5 + OH <=> C5H5OH', [6.500000e+14, -0.85, -2730.0], options='duplicate') # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2678 reaction('C5H5 + OH <=> C5H5OH', [1.100000e+43, -8.76, 18730.0], options='duplicate') # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2679 reaction('C5H5 + OH <=> C5H5OH', [1.100000e+59, -13.08, 33450.0], options='duplicate') # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2680 reaction('C5H5 + OH <=> C5H4OH + H', [3.500000e+57, -12.18, 48350.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # Reaction 2681 reaction('C5H5 + OH <=> C4H6 + CO', [4.000000e+14, 0.0, 4500.0]) # \AUTHOR: !\REF:ZHONG & BOZZELI J PHYS CHEM A 102: 3537 1998 !\COMMENT: # =========================================================================================================== # \SUBSPECIES: C5H5OH # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2682 reaction('C5H4OH + H <=> C5H5OH', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2683 reaction('C5H5OH + H <=> C5H5O + H2', [4.000000e+13, 0.0, 6094.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2684 reaction('C5H5OH + O <=> C5H5O + OH', [1.000000e+13, 0.0, 4683.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2685 reaction('C5H5OH + OH <=> C5H5O + H2O', [1.000000e+13, 0.0, 1697.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2686 reaction('C5H5OH + HO2 <=> C5H5O + H2O2', [1.000000e+13, 0.0, 15800.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2687 reaction('C5H5OH + H <=> C5H4OH + H2', [3.200000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2688 reaction('C5H5OH + O <=> C5H4OH + OH', [4.700000e+11, 0.0, 0.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2689 reaction('C5H5OH + OH <=> C5H4OH + H2O', [5.500000e+12, 0.0, 1731.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2690 reaction('C5H5OH + HO2 <=> C5H4OH + H2O2', [3.600000e+03, 2.55, 10531.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2691 reaction('C5H5O <=> C5H4O + H', [2.900000e+32, -6.5, 21220.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2692 reaction('C5H5O <=> C4H5-N + CO', [1.100000e+79, -19.62, 66250.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2693 reaction('C5H5O <=> CJVCCVCCVO', [2.000000e+13, 0.0, 14338.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2694 reaction('C5H5O + O2 <=> C5H4O + HO2', [6.000000e+10, 0.0, 1600.0]) # \AUTHOR: KPS: !\REF: ADDED FROM MEHL AROMATIC !\COMMENT: WARNING WAS NOT PRESENT IN PREVIOUS VERSIONS OF GALWAY AROMATIC # =========================================================================================================== # \SUBSPECIES: CJVCCVCCVO # =========================================================================================================== # Reaction 2695 reaction('CJVCCVCCVO <=> CVCCVCCJVO', [4.300000e+11, -1.05, 4118.0]) # \AUTHOR: !\REF:ESTIMATED FROM METHODS DESCRIBED IN CURRAN'S N-HEPTANE C&F 114: 149-177 (1998) !\COMMENT: # Reaction 2696 reaction('C4H5-N + CO <=> CVCCVCCJVO', [1.510000e+11, 0.0, 4810.0]) # \AUTHOR: !\REF:WKM ANALOGY TO C2H5+CO<=>C2H5CO !\COMMENT: # Reaction 2697 reaction('CJVCCVCCVO <=> C2H2 + CJVCCVO', [3.000000e+13, 0.0, 43710.0]) # \AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !\COMMENT: # Reaction 2698 reaction('CJVCCVO <=> C2H3CO', [1.400000e+09, 0.98, 32100.0]) # \AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !\COMMENT: # Reaction 2699 reaction('C2H2 + HCO <=> CJVCCVO', [7.770000e+06, 1.41, 7755.0]) # \AUTHOR: !\REF:SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418 !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: CJVCCVCCVO # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2700 reaction('C5H4OH + H <=> C5H4O + H2', [2.100000e+13, 0.0, 54000.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: # Reaction 2701 reaction('C5H4OH + O2 <=> C5H4O + HO2', [3.000000e+13, 0.0, 5000.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 32: 498-522, 2000. !\COMMENT: # =========================================================================================================== # \SUBSPECIES: \C5H4O # =========================================================================================================== # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \UNIMOL \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2702 reaction('C5H4O => CO + C2H2 + C2H2', [5.700000e+32, -6.76, 68500.0], options='duplicate') # \AUTHOR: !\REF:WANG AND BREZINSKY J PHYS CHEM A 102: 1530 1998 !\COMMENT: # Reaction 2703 reaction('C5H4O => CO + C2H2 + C2H2', [6.200000e+41, -7.87, 98700.0], options='duplicate') # \AUTHOR: !\REF:WANG AND BREZINSKY J PHYS CHEM A 102: 1530 1998 !\COMMENT: # Reaction 2704 reaction('C5H3O + H <=> C5H4O', [1.000000e+14, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2705 reaction('C5H4O + H <=> C5H3O + H2', [2.000000e+12, 0.0, 8100.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: # Reaction 2706 reaction('C5H4O + O <=> C5H3O + OH', [1.400000e+13, 0.0, 1470.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: # Reaction 2707 reaction('C5H4O + OH <=> C5H3O + H2O', [1.100000e+08, 1.42, 1450.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2708 reaction('C5H3O => C2H2 + CO + C2H', [2.000000e+13, 0.0, 51000.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2709 reaction('C5H3O + O2 => CO2 + C2H2 + HCCO', [9.700000e+58, -13.47, 38180.0]) # \AUTHOR: !\REF:CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007 !\COMMENT: # ___________________________________________________________________________________________________________ # \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA # ___________________________________________________________________________________________________________ # Reaction 2710 reaction('C5H4O + H <=> C4H5-N + CO', [2.100000e+61, -13.27, 40810.0]) # \AUTHOR: !\REF:PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS) !\COMMENT: # Reaction 2711 reaction('C5H4O + O <=> C4H4 + CO2', [1.000000e+13, 0.0, 2000.0]) # \AUTHOR: !\REF:ALZUETA & GLARBORG IJCK 30: 683, 1998. !\COMMENT: # =========================================================================================================== # \ENDSUBSPECIES: \C5H4O # =========================================================================================================== # =========================================================================================================== # \ENDSUBSPECIES: \C5H5OH # =========================================================================================================== # =========================================================================================================== # \SUBSPECIES: \C4H4O # =========================================================================================================== # Reaction 2712 reaction('C4H4O + H <=> C3H5-A + CO', [6.600000e+13, -0.02, 2740.0], options='duplicate') # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 !\COMMENT: WARNING C4H4O IS DUPLICATE SPECIES # Reaction 2713 reaction('C4H4O + H <=> C3H5-A + CO', [5.900000e+06, 2.0, 1300.0], options='duplicate') # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 !\COMMENT: WARNING C4H4O IS DUPLICATE SPECIES # Reaction 2714 reaction('C4H4O + O <=> CH2CHO + HCCO', [3.000000e+08, 1.45, -860.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 !\COMMENT: WARNING C4H4O IS DUPLICATE SPECIES # Reaction 2715 reaction('C4H4O + OH <=> C3H5-A + CO2', [3.000000e+12, 0.0, 0.0]) # \AUTHOR: !\REF:ALZUETA ET AL. INT J CHEM KINET: 32: 498-522, 2000 !\COMMENT: WARNING C4H4O IS DUPLICATE SPECIES # Reaction 2716 reaction('C4H4O + OH => C2H2 + HCCO + H2O', [2.020000e+13, 0.0, 5933.0]) # \AUTHOR: KPS !\REF: !PITZ2001 !\COMMENT: WARNING ADDED BY KPS ON 06/08/2015 WAS MISSING FROM GALWAY VERSIONS OF AROMATICS # =========================================================================================================== # \ENDSUBSPECIES: \C4H4O # =========================================================================================================== # ---------------------------------------------------------------------------------------------------------------------------------- # \ENDSUBMECH: \C5H6 # ---------------------------------------------------------------------------------------------------------------------------------- # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \END_KINETICS_MODULE: \AROMATIC # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # \END_KINETICS_INPUT