""" Mevel, R. and Chatelain, K. and Boettcher, P. A. and Shepherd, J. E., Low temperature oxidation of n-hexane in a flow reactor. Fuel, 125, 282-293, 2014. 449 species 2860 reactions Note: This version does not contain constants for transport data as it was used for a one-dimensional plug model of a flow reactor. June 5, 2018 """ units(length='cm', time='s', quantity='mol', act_energy='cal/mol') ideal_gas(name='gas', elements="H C O N Ar", species="""OH* CH* CO2* AR NC6H14 O2 H2 CH4 C2H6 C3H8 C2H4 CO CO2 H O OH HO2 H2O H2O2 C2H2 C3H6 C4H8-1 C4H6 C5H10-1 C4H722 NC4H9CO CH2CHCHCO CjHCHCHCO CH2O CH3CHO C2H5CHO NC3H7CHO C2H3CHO CH3OH NC4H10 C3H4-a C3H4-p C5H813 C5H814 C2H5OH C2C5H10 t2C5H10 CH3COCH3 CH2CO C2H4O1,2 C4H4 NC5H12 iC4H8 Cpd iC3H7CHO isOpe iC3H5CHO but2m2d but2m1d C6H6 t2C4H8 C2C4H8 iC4H10 butyNe butyN2 CH3OCHO NC4H9CHO C5H11CHO C6H12-1 C6H12-2 C6H12-3 HexCy5O2 HexCy4O1 HexCy4O2 HexCy3O1 N2 HCO CH3 CH3O CH3O2 C2H3 C2H5 CH3CO pC4H9 CHOCHO NC3H7CO CH2OCHO CH3OCO C3ket12 C3ket13 C3ket21 C2H3COCH3 sC3H5CHO aC3H5CHO but1OOH2*O but3OOH2*O but4OOH2*O but2OOH1*O but3OOH1*O but4OOH1*O C4H8Cy1O3 C4H8Cy1O4 C4H8Cy1O2 C4H8Cy2O3 CyC5H8 CH3COCHO CHOC2H4CHO C4ald3OxO C4ald2OxO NC3H7COCH3 etCOC2H3 OC4H6 C2H5COCH3 C2H5COCO C4H5CO CHOC2H4CO C4H8CHO-5 C4H8CHO-4 C4H8CHO-3 C4H8CHO-2 C5H10CHO-6 C5H10CHO-5 C5H10CHO-4 C5H10CHO-3 C5H10CHO-2 C5H11CO C5H11-1 C5H11-2 C5H11-3 peNt3O2 peNt1O2H2j peNt1O2H4j peNt3O2H1j peNt2O2H1j peNt2O2H3j peNt2O2H5j peNt3O2H2j C5H913 C5H924 C5H914 peNt1O2H peNt2O2H peNt3O2H peNt1O2 peNt2O2 peNt1O2H3j peNt2O2H4j peNtCy4O1 peNtCy4O2 peNtCy3O1 peNt1O peNt2O peNt3O C5H9CO C5ald4OxO C5ald3OxO C5ald2OxO aCetOCH2O2 aCetOCH2O C2H5COCH2O C6H13-1 C6H13-2 C6H13-3 Hex3O2 Hex4O2H2j Hex4O2H2O2 Hex1O Hex2O Hex3O Hex1O2H4j Hex2O2H5j Hex1O2H4O2 Hex2O2H5O2 Hex1O2 Hex2O2 Hex1O2H3j Hex2O2H4j Hex1O2H3O2 Hex2O2H4O2 prCOCH3-3 etCOetO2 etCOetO prCOCH2O2 prCOCH2O prCOet-1O2 prCOet-1O C6H1126 C6H1125 NprCOetpO NprCOetpO2 C6H1116 C6H1115 C6H1114 C6H1113 Hex1O2H2j Hex2O2H3j Hex3O2H2j Hex3O2H4j Hex1O2H2O2 Hex2O2H3O2 Hex3O2H2O2 Hex3O2H4O2 Hex4O2H1j Hex4O2H1O2 Hex2O2H1j Hex2O2H1O2 Hex2O2H1*O Hex3O2H1*O C6H1124 Hex4O2H1*O Hex5O2H1*O Hex1O2H2*O Hex3O2H2*O Hex4O2H2*O Hex5O2H2*O Hex2O2H3*O Hex4O2H3*O Hex1O2H4*O Hex2O2H4*O Hex1O2H Hex2O2H Hex3O2H C6H1131 C6H1013 Hex1O2H5j Hex1O2H5O2 Hex3O2H1j Hex3O2H1O2 Hex1O2H3*O C6H12CO C6ald4OxO C6ald3OxO etCOetCO prCOmeCO C4H9COCHO C4H9COCO prCOCH3-1O NC4H9COCH2 iC4H9 iC4H7 tC4H9 iC3H7CO HO2iC4H7iO tC3H6CHO iC3H5CO isOpy but3m1dt tC4H8iO2H HO2tC4H7iO iC4H8O iC4H8OH iC4H7O iC4H6OH iC4H7OH iC4H9O2H iC4H9O iC4H8tO2H C6H5 MC6H6 C6H7C HEX1245 FULVENE C6H5O C5H5 C6H615 C6H5OH CyC5H9 CyC5H7 lC5H5 C2O but2m1d3 tC5H11 C4H91O2 C4H81OOH2j C4H81OOH3j C4H81OOH4j but1OOH2O2 but1OOH3O2 but1OOH4O2 C4H91O2H pC4H9O C4H92O2 C4H82OOH1j C4H82OOH3j C4H82OOH4j but2OOH1O2 but2OOH3O2 but2OOH4O2 C4H92O2H sC4H9O aCetOO2 aCetOO C3H6CHO-4O C5H7 NC3H7 CH C2H CH3COCH2 CH2OH HCCO C4H711 pC2H4OH CH2CHO iC3H7 C2H5CO C2H5O2 CH3O2H C2H5O2H C2H3O1,2 CH3CO2 C2H4O2H CH3CO3 CH3CO3H C2H3CO CHOCO C3H5O prOOH1-2 prOOH1-3 prOOH2-1 prOOH1-2O2 prOOH1-3O2 prOOH2-1O2 NC3H7O iC3H7O NC3H7O2H iC3H7O2H NC3H7O2 iC3H7O2 C3H6O1-3 sC4H9 C3H5-a C3H5-s C3H5-t HOC4H6 C3H3 C3H2 C3H6O1-2 C4H712 C4H5O OCHO CH2(s) C4H6O2H C3H62OH C3H5OH CH2CCH2OH aCetOCH2 C2H5COCH2 C3H61OH C3H61OH2OO C3H62OH1OO pC4H8OH-2 C4j3OOH2*O C43OO2*O CH3CHCOCH3 CH3CHCO C3H6CHO-2 C3H6CHO-3 sC4H8OH-1 C2H5CHCO CH3CHOCHO CH3CHCHO sC3H5CO iC3H6CHO C3H6CHO-4 sC4H8OH-3 iC4H5 NC4H5 aC3H5CO C2H3CHCHO iC4H3 NC4H3 C4H2 C4H H2C4O CH3CHOH H2CCCCH2 CH3CCCH2 C4H713 CH3CHCCH C4H612 C3H3O C4H714 C3H4OH C3H4O C3H4O2H C2H2OH HCCOH CH3CH2O CH3COCO meCOmeCO C2 C4H6O25 C4H6O23 iC3H6CO CH2 C NC3H7COCH2 etCOetp prCOCH3-2 prCOet-1 NprCOetp prCOCH3-1 sC4H9OH etCOet etCOets C4H4O petCOC2H3 setCOC2H3 pC2H4CHO C5H915 NprCOet prCOet-2 prCOet-3 NprCOets C4H73O2 C4H71O2 C4H63OOH4j C4H61OOH4j C3H6CHO-2O C3H6CHO-4O2 C3H6CHO-3O C3H6CHO-3O2 C3H6CHO-2O2 C4H63OOH4O2 C4H61OOH4O2 C4H54O2H3*O C4H54O2H1*O O2tC4H8iO2H O2iC4H8iO2H peNt1O2H2O2 peNt1O2H3O2 C2H5COCH2O2 peNt1O2H4O2 peNt2O2H1O2 peNt2O2H3O2 peNt2O2H4O2 peNt2O2H5O2 peNt3O2H1O2 peNt3O2H2O2 peNt2O2H1*O peNt3O2H1*O peNt4O2H1*O peNt1O2H2*O peNt3O2H2*O peNt4O2H2*O peNt5O2H2*O peNt1O2H3*O peNt2O2H3*O prCOCH3-1O2 pC4H8OH-2OO NC4H9COCH2O NC4H9COCH2O2 sC4H8OH-1OO sC4H8OH-3OO""", reactions='all', initial_state=state(temperature=300.0, pressure=OneAtm)) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- species(name='OH*', atoms='O:1 H:1', thermo=(NASA([300.00, 1200.00], [ 3.64731694E+00, 1.25257954E-04, -1.57633414E-06, 2.35110477E-09, -8.59505189E-13, 5.00201598E+04, 1.31534766E+00]), NASA([1200.00, 5000.00], [ 2.88272162E+00, 1.01398847E-03, -2.27695660E-07, 2.17486548E-11, -5.12777544E-16, 5.03010210E+04, 5.59529841E+00])), note='SDT18') species(name='CH*', atoms='H:1 C:1', thermo=(NASA([300.00, 1200.00], [ 3.26787506E+00, 1.59455142E-03, -4.00091436E-06, 4.65503017E-09, -1.60491694E-12, 1.03930175E+05, 3.04708316E+00]), NASA([1200.00, 5000.00], [ 2.19619188E+00, 2.34043357E-03, -7.05849639E-07, 9.00825919E-11, -3.85558568E-15, 1.04350881E+05, 9.17731364E+00])), note='SDT18') species(name='CO2*', atoms='O:2 C:1', thermo=(NASA([200.00, 1000.00], [ 2.64173280E+00, 6.75305590E-03, -1.48535050E-06, -3.09210350E-09, 1.68979310E-12, -6.04758330E+02, 8.58279490E+00]), NASA([1000.00, 6000.00], [ 4.47000650E+00, 2.96855000E-03, -1.10147490E-06, 1.80568220E-10, -1.05220520E-14, -1.14684250E+03, -1.11971600E+00]))) species(name='AR', atoms='Ar:1', thermo=(NASA([300.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45400000E+02, 4.36600000E+00]), NASA([1000.00, 5000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, -7.45400000E+02, 4.36600000E+00]))) species(name='NC6H14', atoms='H:14 C:6', thermo=(NASA([300.00, 1200.00], [ 1.90038413E+00, 5.14640294E-02, 7.91906421E-06, -3.47484905E-08, 1.31381393E-11, -2.29428369E+04, 2.05073363E+01]), NASA([1200.00, 5000.00], [ 2.28046470E+01, 2.09800119E-02, -3.53074129E-06, -5.46609072E-10, 1.47893745E-13, -3.07498496E+04, -9.58469533E+01])), note='SDT18') 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]))) species(name='H2', atoms='H:2', thermo=(NASA([300.00, 1000.00], [ 3.29812000E+00, 8.24940000E-04, -8.14300000E-07, -9.47500000E-11, 4.13490000E-13, -1.01250000E+03, -3.29400000E+00]), NASA([1000.00, 5000.00], [ 2.99142000E+00, 7.00060000E-04, -5.63400000E-08, -9.23000000E-12, 1.58000000E-15, -8.35000000E+02, -1.35500000E+00]))) species(name='CH4', atoms='H:4 C:1', thermo=(NASA([300.00, 1200.00], [ 2.62045814E+00, 3.76147235E-03, 7.27939329E-06, -6.59009253E-09, 1.56167384E-12, -1.00081602E+04, 6.05753345E+00]), NASA([1200.00, 5000.00], [ 1.68327896E+00, 1.02375796E-02, -3.87532085E-06, 6.78603752E-10, -4.50335256E-14, -1.00897189E+04, 9.60841931E+00])), note='SDT18') species(name='C2H6', atoms='H:6 C:2', thermo=(NASA([300.00, 1200.00], [ 1.59004225E+00, 1.47238456E-02, 7.10969437E-06, -1.31224038E-08, 4.40700730E-12, -1.12535376E+04, 1.38814487E+01]), NASA([1200.00, 5000.00], [ 4.82572271E+00, 1.38407971E-02, -4.55746628E-06, 6.72547289E-10, -3.59838106E-14, -1.27204606E+04, -5.24240574E+00])), note='SDT18') species(name='C3H8', atoms='H:8 C:3', thermo=(NASA([300.00, 1200.00], [ 4.63328044E-01, 3.02707210E-02, -4.98107073E-06, -8.61581294E-09, 3.81150487E-12, -1.39150305E+04, 2.11201251E+01]), NASA([1200.00, 5000.00], [ 7.53383893E+00, 1.88727422E-02, -6.27213187E-06, 9.14821315E-10, -4.78432927E-14, -1.64694698E+04, -1.78921611E+01])), note='SDT18') species(name='C2H4', atoms='H:4 C:2', thermo=(NASA([200.00, 1000.00], [ 3.95920063E+00, -7.57051373E-03, 5.70989993E-05, -6.91588352E-08, 2.69884190E-11, 5.08977598E+03, 4.09730213E+00]), NASA([1000.00, 6000.00], [ 3.99182724E+00, 1.04833908E-02, -3.71721342E-06, 5.94628366E-10, -3.53630386E-14, 4.26865851E+03, -2.69081762E-01]))) 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]))) 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]))) species(name='H', atoms='H:1', thermo=(NASA([300.00, 1000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54716000E+04, -4.60000000E-01]), NASA([1000.00, 5000.00], [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, 2.54716000E+04, -4.60000000E-01]))) species(name='O', atoms='O:1', thermo=(NASA([300.00, 1000.00], [ 2.94643000E+00, -1.63817000E-03, 2.42103000E-06, -1.60284000E-09, 3.89070000E-13, 2.91476000E+04, 2.96400000E+00]), NASA([1000.00, 5000.00], [ 2.54206000E+00, -2.75500000E-05, -3.10000000E-09, 4.55000000E-12, -4.40000000E-16, 2.92308000E+04, 4.92000000E+00]))) 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]))) 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]))) 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]))) 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]))) species(name='C2H2', atoms='H:2 C:2', thermo=(NASA([300.00, 1000.00], [ 2.01356000E+00, 1.51904500E-02, -1.61631900E-05, 9.07899000E-09, -1.91275000E-12, 2.61244000E+04, 8.80500000E+00]), NASA([1000.00, 5000.00], [ 4.43677000E+00, 5.37604000E-03, -1.91282000E-06, 3.28640000E-10, -2.15700000E-14, 2.56677000E+04, -2.80000000E+00]))) species(name='C3H6', atoms='H:6 C:3', thermo=(NASA([298.00, 1000.00], [ 1.28764269E+00, 2.25006139E-02, -4.53932009E-07, -1.09681215E-08, 4.87404921E-12, 9.61516107E+02, 1.81216778E+01]), NASA([1000.00, 3000.00], [ 1.64278374E+00, 2.54878392E-02, -1.26572609E-05, 3.05815725E-09, -2.91267032E-13, 7.07032253E+02, 1.53987922E+01]))) species(name='C4H8-1', atoms='H:8 C:4', thermo=(NASA([298.00, 1000.00], [ 6.15204393E-01, 3.72026724E-02, -1.33449440E-05, -4.57144752E-09, 3.51271156E-12, -1.71741052E+03, 2.29019794E+01]), NASA([1000.00, 3000.00], [ 2.68803264E+00, 3.39128117E-02, -1.68838433E-05, 4.08697395E-09, -3.89778146E-13, -2.34978274E+03, 1.17321815E+01]))) species(name='C4H6', atoms='H:6 C:4', thermo=(NASA([300.00, 1200.00], [ 9.38917904E+00, 6.80593068E-03, 1.89432343E-05, -2.10353333E-08, 6.39974894E-12, 9.85471633E+03, -2.28107896E+01]), NASA([1200.00, 3000.00], [ 9.84308625E+00, 1.54468179E-02, -5.71845780E-06, 1.01492747E-09, -6.87048573E-14, 9.08198499E+03, -2.79893766E+01])), note='SDT18') species(name='C5H10-1', atoms='H:10 C:5', thermo=(NASA([300.00, 1590.00], [-9.42526750E-01, 5.66699910E-02, -3.59625571E-05, 1.16092880E-08, -1.51511633E-12, -4.47877572E+03, 3.17594418E+01]), NASA([1590.00, 5000.00], [ 1.45844785E+01, 2.24082212E-02, -7.63397099E-06, 1.18199352E-09, -6.84463879E-14, -1.00946891E+04, -5.23703095E+01])), note='SDT18') species(name='C4H722', atoms='H:7 C:4', thermo=(NASA([300.00, 1000.00], [ 1.86889630E+00, 2.85152240E-02, 9.71310230E-07, -1.83366550E-08, 8.46758580E-12, 2.70134710E+04, 1.82307590E+01]), NASA([1000.00, 5000.00], [ 8.29623160E+00, 1.77462800E-02, -5.28587080E-06, 7.75196990E-10, -4.54765430E-14, 2.49809840E+04, -1.65125180E+01]))) species(name='NC4H9CO', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 1580.00], [ 2.55271929E+00, 4.86275710E-02, -2.75133874E-05, 7.29840753E-09, -6.82634886E-13, -1.14805738E+04, 1.87652896E+01]), NASA([1580.00, 5000.00], [ 1.61776721E+01, 2.08000920E-02, -7.11833346E-06, 1.10569613E-09, -6.41770370E-14, -1.66582331E+04, -5.58961954E+01])), note='SDT18') species(name='CH2CHCHCO', atoms='O:1 H:4 C:4', thermo=(NASA([300.00, 1600.00], [ 8.24155349E-02, 4.83619908E-02, -4.75702413E-05, 2.31979361E-08, -4.38431977E-12, -8.81651262E+02, 2.32447635E+01]), NASA([1600.00, 5000.00], [ 1.32915980E+01, 9.42825544E-03, -3.23350785E-06, 5.02898118E-10, -2.92123348E-14, -4.66535405E+03, -4.48155584E+01])), note='SDT18') species(name='CjHCHCHCO', atoms='O:1 H:3 C:4', thermo=(NASA([300.00, 1600.00], [ 9.36694576E-01, 4.55055046E-02, -4.80873408E-05, 2.44150642E-08, -4.72207084E-12, 2.87362617E+04, 1.99415324E+01]), NASA([1600.00, 5000.00], [ 1.34484720E+01, 6.80740030E-03, -2.34286276E-06, 3.65274928E-10, -2.12556540E-14, 2.53393813E+04, -4.38691469E+01])), note='SDT18') 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, -1.43227879E+04, 6.02798058E-01]), NASA([1000.00, 6000.00], [ 3.16952665E+00, 6.19320560E-03, -2.25056366E-06, 3.65975660E-10, -2.20149458E-14, -1.44922756E+04, 6.04207898E+00]))) 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]))) species(name='C2H5CHO', atoms='O:1 H:6 C:3', thermo=(NASA([200.00, 1000.00], [ 4.24529681E+00, 6.68296706E-03, 4.93337933E-05, -6.71986124E-08, 2.67262347E-11, -2.41473007E+04, 6.90738560E+00]), NASA([1000.00, 6000.00], [ 7.44085690E+00, 1.77301764E-02, -6.34081568E-06, 1.02040803E-09, -6.09461714E-14, -2.60055814E+04, -1.44195446E+01]))) species(name='NC3H7CHO', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1570.00], [ 1.96731131E+00, 4.13353930E-02, -2.23394701E-05, 5.36569501E-09, -3.80481362E-13, -2.71135368E+04, 1.87569058E+01]), NASA([1570.00, 5000.00], [ 1.35982761E+01, 1.81660181E-02, -6.17883483E-06, 9.56063119E-10, -5.53506009E-14, -3.15880412E+04, -4.51802380E+01])), note='SDT18') species(name='C2H3CHO', atoms='O:1 H:4 C:3', thermo=(NASA([200.00, 1000.00], [ 4.69868861E+00, 4.99965957E-03, 4.38587397E-05, -6.12883900E-08, 2.48508985E-11, -1.00875286E+04, 7.29812046E+00]), NASA([1000.00, 6000.00], [ 8.20654919E+00, 1.28492916E-02, -4.64285331E-06, 7.51738738E-10, -4.51298116E-14, -1.18838341E+04, -1.49881933E+01]))) species(name='CH3OH', atoms='O:1 H:4 C:1', thermo=(NASA([298.00, 1000.00], [ 3.66108629E+00, 3.78050479E-04, 2.45757569E-05, -2.72736479E-08, 9.35484626E-12, -2.55776356E+04, 6.96921095E+00]), NASA([1000.00, 3000.00], [ 1.20506556E+00, 1.52693588E-02, -7.35564052E-06, 1.74086533E-09, -1.63557134E-13, -2.52734175E+04, 1.77172879E+01]))) species(name='NC4H10', atoms='H:10 C:4', thermo=(NASA([300.00, 1200.00], [ 8.88105072E-01, 3.94532739E-02, -6.72304979E-06, -1.14312439E-08, 5.11318680E-12, -1.70669431E+04, 2.09389305E+01]), NASA([1200.00, 5000.00], [ 1.05261257E+01, 2.36278824E-02, -7.87636536E-06, 1.15028147E-09, -6.02565645E-14, -2.05216024E+04, -3.21395647E+01])), note='SDT18') 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]))) 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]))) species(name='C5H813', atoms='H:8 C:5', thermo=(NASA([300.00, 1000.00], [-1.75448700E+00, 5.99325100E-02, -4.98699200E-05, 2.10660500E-08, -3.00220200E-12, 7.39525500E+03, 3.25324500E+01]), NASA([1000.00, 5000.00], [ 1.11110700E+01, 2.19044400E-02, -7.95763300E-06, 1.40965800E-09, -9.55831700E-14, 3.90574200E+03, -3.34422600E+01]))) species(name='C5H814', atoms='H:8 C:5', thermo=(NASA([300.00, 1000.00], [ 4.66799750E+00, 2.09310190E-02, 3.27915370E-05, -5.08541490E-08, 1.91287370E-11, 9.01506680E+03, 6.20971300E+00]), NASA([1000.00, 4000.00], [ 9.79997190E+00, 2.47976250E-02, -9.60012760E-06, 1.80146470E-09, -1.33791990E-13, 6.76894680E+03, -2.46477230E+01]))) species(name='C2H5OH', atoms='O:1 H:6 C:2', thermo=(NASA([300.00, 1000.00], [ 4.85869570E+00, -3.74017260E-03, 6.95553780E-05, -8.86547960E-08, 3.51688350E-11, -2.99961320E+04, 4.80185450E+00]), NASA([1000.00, 5000.00], [ 6.56243650E+00, 1.52042220E-02, -5.38967950E-06, 8.62250110E-10, -5.12897870E-14, -3.15256210E+04, -9.47302020E+00]))) species(name='C2C5H10', atoms='H:10 C:5', thermo=(NASA([300.00, 1200.00], [-1.66348195E+00, 5.49353098E-02, -2.92397689E-05, 4.17929632E-09, 1.09661565E-12, -4.88960781E+03, 3.58982922E+01]), NASA([1200.00, 5000.00], [ 9.81139900E+00, 2.82315157E-02, -1.03993145E-05, 1.84921896E-09, -1.25514305E-13, -8.46871275E+03, -2.50043929E+01])), note='SDT18') species(name='t2C5H10', atoms='H:10 C:5', thermo=(NASA([300.00, 1000.00], [-2.98367100E-01, 4.42635000E-02, -9.80452600E-08, -2.90201100E-08, 1.45203800E-11, -5.62435400E+03, 2.95692400E+01]), NASA([1000.00, 5000.00], [ 9.81194200E+00, 2.82306300E-02, -1.03988200E-05, 1.84911300E-09, -1.25505200E-13, -9.07276700E+03, -2.57153100E+01]))) species(name='CH3COCH3', atoms='O:1 H:6 C:3', thermo=(NASA([200.00, 1000.00], [ 5.55638920E+00, -2.83863547E-03, 7.05722951E-05, -8.78130984E-08, 3.40290951E-11, -2.78325393E+04, 2.31960221E+00]), NASA([1000.00, 6000.00], [ 7.29796974E+00, 1.75656913E-02, -6.31678065E-06, 1.02025553E-09, -6.10903592E-14, -2.95368927E+04, -1.27591704E+01]))) species(name='CH2CO', atoms='O:1 H:2 C:2', thermo=(NASA([200.00, 1000.00], [ 2.14011650E+00, 1.80883680E-02, -1.73242160E-05, 9.27674770E-09, -1.99150110E-12, -7.04305090E+03, 1.21986990E+01]), NASA([1000.00, 6000.00], [ 5.75779010E+00, 6.34965070E-03, -2.25844070E-06, 3.62084620E-10, -2.15690300E-14, -7.97861130E+03, -6.10640370E+00]))) species(name='C2H4O1,2', atoms='O:1 H:4 C:2', thermo=(NASA([300.00, 1590.00], [-1.41246233E+00, 2.89907019E-02, -1.93084753E-05, 6.40382898E-09, -8.39028049E-13, -7.43782678E+03, 2.93870123E+01]), NASA([1590.00, 5000.00], [ 6.99455150E+00, 1.00776874E-02, -3.45243176E-06, 5.36618291E-10, -3.11599233E-14, -1.04105594E+04, -1.59857343E+01])), note='SDT18') species(name='C4H4', atoms='H:4 C:4', thermo=(NASA([300.00, 1000.00], [ 3.23389300E+00, 1.86563400E-02, 1.27032050E-06, -9.41009600E-09, 2.95611000E-12, 3.30109700E+04, 9.92267600E+00]), NASA([1000.00, 4000.00], [ 1.06977730E+01, 6.98201400E-03, -6.56774700E-07, -3.88451700E-10, 7.20094600E-14, 3.03480300E+04, -3.12843000E+01]))) species(name='NC5H12', atoms='H:12 C:5', thermo=(NASA([300.00, 1590.00], [-6.19843522E-01, 5.99868733E-02, -3.43140287E-05, 9.39963555E-09, -9.45025044E-13, -1.99065043E+04, 2.90331318E+01]), NASA([1590.00, 5000.00], [ 1.57249715E+01, 2.61097423E-02, -8.91028314E-06, 1.38114378E-09, -8.00388502E-14, -2.60565716E+04, -6.03376364E+01])), note='SDT18') species(name='iC4H8', atoms='H:8 C:4', thermo=(NASA([298.00, 1000.00], [ 1.54830321E+00, 3.32263039E-02, -7.91779321E-06, -7.60486417E-09, 4.08847846E-12, -3.92883001E+03, 1.70356113E+01]), NASA([1000.00, 3000.00], [ 2.49259256E+00, 3.40780744E-02, -1.69295755E-05, 4.08832733E-09, -3.88990590E-13, -4.32288125E+03, 1.13884489E+01]))) species(name='Cpd', 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]))) species(name='iC3H7CHO', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1000.00], [-4.33995280E+00, 6.88618940E-02, -6.97805520E-05, 4.12491420E-08, -9.91049130E-12, -2.66652020E+04, 4.70126660E+01]), NASA([1000.00, 3000.00], [ 7.11880150E+00, 2.43652170E-02, -5.04304880E-06, -5.70853020E-10, 2.09922280E-13, -2.90238700E+04, -8.60378550E+00]))) species(name='isOpe', atoms='H:8 C:5', thermo=(NASA([300.00, 1000.00], [-2.65323300E+00, 6.91995300E-02, -7.13696000E-05, 4.13711300E-08, -9.94204000E-12, 7.25260100E+03, 3.52243700E+01]), NASA([1000.00, 5000.00], [ 1.18474400E+01, 2.10774900E-02, -7.56292600E-06, 1.33407000E-09, -9.02895600E-14, 3.58295700E+03, -3.78413200E+01]))) species(name='iC3H5CHO', atoms='O:1 H:6 C:4', thermo=(NASA([300.00, 1396.00], [ 1.27542320E+00, 4.30278620E-02, -3.06219510E-05, 1.07406050E-08, -1.43644180E-12, -1.74130440E+04, 1.87348330E+01]), NASA([1396.00, 5000.00], [ 1.22252870E+01, 1.57448380E-02, -5.70317090E-06, 9.40227730E-10, -5.73820870E-14, -2.08689690E+04, -3.91730160E+01]))) species(name='but2m2d', atoms='H:10 C:5', thermo=(NASA([300.00, 1000.00], [ 3.59390910E+00, 2.43775250E-02, 3.60990890E-05, -5.54293040E-08, 2.07033350E-11, -8.75293290E+03, 1.15706300E+01]), NASA([1000.00, 4000.00], [ 8.66100430E+00, 3.00309560E-02, -1.12637750E-05, 2.06775090E-09, -1.51381850E-13, -1.10624430E+04, -1.93556280E+01]))) species(name='but2m1d', atoms='H:10 C:5', thermo=(NASA([300.00, 1000.00], [ 1.27455400E+00, 4.30410500E-02, -1.86877100E-06, -2.57857000E-08, 1.31435400E-11, -6.53438500E+03, 2.09677700E+01]), NASA([1000.00, 5000.00], [ 1.09372000E+01, 2.71853500E-02, -9.96624100E-06, 1.76822900E-09, -1.19856600E-13, -9.80582800E+03, -3.17437700E+01]))) 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]))) species(name='t2C4H8', atoms='H:8 C:4', thermo=(NASA([300.00, 1000.00], [ 6.68022530E+00, -1.01165910E-03, 6.98305980E-05, -7.98283700E-08, 2.76061060E-11, -5.02860190E+03, -4.62222830E+00]), NASA([1000.00, 5000.00], [ 8.72393340E+00, 2.05392350E-02, -7.08433380E-06, 1.17397800E-09, -7.59124600E-14, -6.92362990E+03, -2.19133700E+01]))) species(name='C2C4H8', atoms='H:8 C:4', thermo=(NASA([300.00, 1000.00], [ 3.78509250E+00, 8.57357520E-03, 5.47101340E-05, -6.82295610E-08, 2.42525560E-11, -3.91148920E+03, 1.01211790E+01]), NASA([1000.00, 5000.00], [ 7.25134810E+00, 2.25124060E-02, -7.90389130E-06, 1.31697600E-09, -8.50414130E-14, -5.99493300E+03, -1.35524640E+01]))) species(name='iC4H10', atoms='H:10 C:4', thermo=(NASA([300.00, 1200.00], [-4.02629427E-01, 4.54020927E-02, -1.55967059E-05, -5.77155693E-09, 3.78018524E-12, -1.79451049E+04, 2.50173423E+01]), NASA([1200.00, 5000.00], [ 1.08452299E+01, 2.33344753E-02, -7.77974136E-06, 1.13766055E-09, -5.96464906E-14, -2.17272154E+04, -3.58670585E+01])), note='SDT18') species(name='butyNe', atoms='H:6 C:4', thermo=(NASA([300.00, 1000.00], [-5.79840300E-01, 4.66657400E-02, -4.88037300E-05, 3.10889300E-08, -8.35096900E-12, 1.83816600E+04, 2.62640800E+01]), NASA([1000.00, 5000.00], [ 8.03870700E+00, 1.63614900E-02, -5.19505900E-06, 8.72618400E-10, -5.76172400E-14, 1.62744200E+04, -1.67720500E+01]))) species(name='butyN2', atoms='H:6 C:4', thermo=(NASA([300.00, 1000.00], [ 6.08368830E+00, 1.07546630E-03, 5.03989490E-05, -5.77397400E-08, 1.98549790E-11, 1.45804440E+04, -2.43524290E+00]), NASA([1000.00, 5000.00], [ 7.09040420E+00, 1.79672420E-02, -6.31667190E-06, 9.89312800E-10, -5.69443420E-14, 1.33331690E+04, -1.25217250E+01]))) species(name='CH3OCHO', atoms='O:2 H:4 C:2', thermo=(NASA([300.00, 1880.00], [ 2.96191250E+00, 2.11288429E-02, -8.20901338E-06, 2.03349809E-10, 3.52458834E-13, -4.41709818E+04, 1.30853620E+01]), NASA([1880.00, 5000.00], [ 8.69065033E+00, 1.15510827E-02, -4.27818721E-06, 7.02605727E-10, -4.24386325E-14, -4.64258878E+04, -1.89166486E+01])), note='SDT18') species(name='NC4H9CHO', atoms='O:1 H:10 C:5', thermo=(NASA([300.00, 1580.00], [ 1.71627015E+00, 5.35994884E-02, -3.05993588E-05, 8.20638826E-09, -7.76010533E-13, -2.99973682E+04, 2.16143226E+01]), NASA([1580.00, 5000.00], [ 1.67958473E+01, 2.25694202E-02, -7.67680491E-06, 1.18779739E-09, -6.87624290E-14, -3.56870781E+04, -6.09079607E+01])), note='SDT18') species(name='C5H11CHO', atoms='O:1 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-4.54807080E+00, 1.02914550E-01, -1.17997970E-04, 8.01862710E-08, -2.20068670E-11, -3.22690480E+04, 5.05812450E+01]), NASA([1000.00, 5000.00], [ 7.28581850E+00, 4.55903340E-02, -1.70286610E-05, 2.88473710E-09, -1.84318550E-13, -3.41363930E+04, -4.01326580E+00]))) species(name='C6H12-1', atoms='H:12 C:6', thermo=(NASA([300.00, 1590.00], [-1.21581518E+00, 6.90060346E-02, -4.42437627E-05, 1.44118535E-08, -1.89358565E-12, -7.35891633E+03, 3.47234138E+01]), NASA([1590.00, 5000.00], [ 1.78329480E+01, 2.67389267E-02, -9.10095257E-06, 1.40832145E-09, -8.15218082E-14, -1.42118756E+04, -6.83839224E+01])), note='SDT18') species(name='C6H12-2', atoms='H:12 C:6', thermo=(NASA([300.00, 1590.00], [-7.11767044E-01, 6.56426989E-02, -3.93202278E-05, 1.15765786E-08, -1.31436612E-12, -8.87749550E+03, 3.22366505E+01]), NASA([1590.00, 5000.00], [ 1.73607962E+01, 2.71646709E-02, -9.25308919E-06, 1.43260313E-09, -8.29567957E-14, -1.55559503E+04, -6.61870896E+01])), note='SDT18') species(name='C6H12-3', atoms='H:12 C:6', thermo=(NASA([300.00, 1590.00], [-1.58786060E+00, 6.92226133E-02, -4.41309321E-05, 1.43372502E-08, -1.88925077E-12, -8.65253007E+03, 3.58532548E+01]), NASA([1590.00, 5000.00], [ 1.74383890E+01, 2.72024772E-02, -9.28799165E-06, 1.44024402E-09, -8.34878402E-14, -1.55374875E+04, -6.72344234E+01])), note='SDT18') species(name='HexCy5O2', atoms='O:1 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-2.63838580E+01, 2.47303750E-01, -4.26824720E-04, 3.58094320E-07, -1.10570010E-10, -2.83562330E+04, 1.34393470E+02]), NASA([1000.00, 4000.00], [-3.95073130E+00, 6.96788080E-02, -2.85486600E-05, 4.68451000E-09, -2.44450810E-13, -2.84482370E+04, 4.81397140E+01]))) species(name='HexCy4O1', atoms='O:1 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-2.23293520E+01, 2.18976110E-01, -3.64308700E-04, 3.01197690E-07, -9.23308040E-11, -2.66356900E+04, 1.20067860E+02]), NASA([1000.00, 4000.00], [-1.66621140E+00, 6.48711780E-02, -2.59727400E-05, 4.18801660E-09, -2.15291900E-13, -2.71956990E+04, 3.82432460E+01]))) species(name='HexCy4O2', atoms='O:1 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-2.63838580E+01, 2.47303750E-01, -4.26824720E-04, 3.58094320E-07, -1.10570010E-10, -2.83562330E+04, 1.34393470E+02]), NASA([1000.00, 4000.00], [-3.95073130E+00, 6.96788080E-02, -2.85486600E-05, 4.68451000E-09, -2.44450810E-13, -2.84482370E+04, 4.81397140E+01]))) species(name='HexCy3O1', atoms='O:1 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-2.63838580E+01, 2.47303750E-01, -4.26824720E-04, 3.58094320E-07, -1.10570010E-10, -2.83562330E+04, 1.34393470E+02]), NASA([1000.00, 4000.00], [-3.95073130E+00, 6.96788080E-02, -2.85486600E-05, 4.68451000E-09, -2.44450810E-13, -2.84482370E+04, 4.81397140E+01]))) 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]))) 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]))) 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]))) species(name='CH3O', atoms='O:1 H:3 C:1', thermo=(NASA([298.00, 1000.00], [ 2.05790201E+00, 9.53454644E-03, 2.56323913E-06, -7.59370108E-09, 3.02439392E-12, 1.41480580E+03, 1.27986825E+01]), NASA([1000.00, 3000.00], [ 1.84600348E+00, 1.27916998E-02, -6.49261849E-06, 1.59518222E-09, -1.53886597E-13, 1.35518213E+03, 1.32648102E+01]))) species(name='CH3O2', atoms='O:2 H:3 C:1', thermo=(NASA([298.00, 1000.00], [ 2.98319406E+00, 8.41462643E-03, 1.08731853E-05, -1.71342331E-08, 6.44935730E-12, 3.15932734E+02, 1.26008790E+01]), NASA([1000.00, 3000.00], [ 2.64738112E+00, 1.48477436E-02, -7.61804675E-06, 1.89383796E-09, -1.84785879E-13, 1.68741990E+02, 1.30489369E+01]))) species(name='C2H3', atoms='H:3 C:2', thermo=(NASA([200.00, 1000.00], [ 3.36377642E+00, 2.65765722E-04, 2.79620704E-05, -3.72986942E-08, 1.51590176E-11, 3.44749589E+04, 7.91510092E+00]), NASA([1000.00, 6000.00], [ 4.15026763E+00, 7.54021341E-03, -2.62997847E-06, 4.15974048E-10, -2.45407509E-14, 3.38566380E+04, 1.72812235E+00]))) species(name='C2H5', atoms='H:5 C:2', thermo=(NASA([200.00, 1000.00], [ 4.24185905E+00, -3.56905235E-03, 4.82667202E-05, -5.85401009E-08, 2.25804514E-11, 1.29690344E+04, 4.44703782E+00]), NASA([1000.00, 6000.00], [ 4.32195633E+00, 1.23930542E-02, -4.39680960E-06, 7.03519917E-10, -4.18435239E-14, 1.21759475E+04, 1.71103809E-01]))) 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]))) species(name='pC4H9', atoms='H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 4.78067680E+00, 1.57317860E-02, 4.23254820E-05, -5.98880090E-08, 2.23184580E-11, 5.60542270E+03, 5.69532600E+00]), NASA([1000.00, 5000.00], [ 1.11195430E+01, 1.90903900E-02, -5.78352990E-06, 8.98735530E-10, -5.67455490E-14, 2.90194590E+03, -3.20645580E+01]))) species(name='CHOCHO', atoms='O:2 H:2 C:2', thermo=(NASA([300.00, 1000.00], [ 3.36002900E+00, 1.25597700E-02, 1.05694200E-05, -2.45037800E-08, 1.10374600E-11, -2.70873600E+04, 9.71515000E+00]), NASA([1000.00, 5000.00], [ 8.02132500E+00, 7.57293100E-03, -3.11667200E-06, 5.86455000E-10, -4.11322600E-14, -2.87500500E+04, -1.62478200E+01]))) species(name='NC3H7CO', atoms='O:1 H:7 C:4', thermo=(NASA([200.00, 1000.00], [ 4.67182109E+00, 1.85568374E-02, 3.19008707E-05, -5.45881995E-08, 2.32679788E-11, -8.57409637E+03, 9.32034297E+00]), NASA([1000.00, 6000.00], [ 1.00105295E+01, 1.98395297E-02, -7.11454833E-06, 1.14179895E-09, -6.80013431E-14, -1.08143148E+04, -2.20758020E+01]))) species(name='CH2OCHO', atoms='O:2 H:3 C:2', thermo=(NASA([300.00, 1000.00], [ 3.97632600E+00, 6.64324500E-03, 2.52930800E-05, -3.54667500E-08, 1.39312400E-11, -1.32287000E+04, 1.03745600E+01]), NASA([1000.00, 5000.00], [ 6.17810100E+00, 1.19953300E-02, -4.56314500E-06, 8.23145400E-10, -5.62929200E-14, -1.44294100E+04, -3.85848000E+00]))) species(name='CH3OCO', atoms='O:2 H:3 C:2', thermo=(NASA([300.00, 1000.00], [ 8.69937320E+00, -1.60581790E-02, 6.73421110E-05, -6.75388010E-08, 2.21108690E-11, -2.27431710E+04, -1.07987030E+01]), NASA([1000.00, 5000.00], [ 6.73129970E+00, 1.20245340E-02, -5.09758830E-06, 9.64750690E-10, -6.76238640E-14, -2.33600780E+04, -6.35649090E+00]))) species(name='C3ket12', atoms='O:3 H:6 C:3', thermo=(NASA([300.00, 1580.00], [ 1.27002128E+00, 5.16962314E-02, -4.10919817E-05, 1.65477853E-08, -2.69179300E-12, -3.63810137E+04, 2.47030648E+01]), NASA([1580.00, 5000.00], [ 1.70752141E+01, 1.31019401E-02, -4.61979258E-06, 7.32054625E-10, -4.30836740E-14, -4.17075747E+04, -5.95832726E+01])), note='SDT18') species(name='C3ket13', atoms='O:3 H:6 C:3', thermo=(NASA([300.00, 1580.00], [ 4.79157758E+00, 3.65560592E-02, -2.20577094E-05, 6.35619977E-09, -6.83146409E-13, -3.55330760E+04, 9.35903885E+00]), NASA([1580.00, 5000.00], [ 1.55485146E+01, 1.40031060E-02, -4.84145079E-06, 7.57229416E-10, -4.41639441E-14, -3.95490167E+04, -4.93575829E+01])), note='SDT18') species(name='C3ket21', atoms='O:3 H:6 C:3', thermo=(NASA([300.00, 1570.00], [ 4.68969273E+00, 3.48634766E-02, -1.77683211E-05, 3.37776310E-09, -2.49834665E-14, -3.86857591E+04, 9.40788575E+00]), NASA([1570.00, 5000.00], [ 1.56373340E+01, 1.44065785E-02, -5.08840704E-06, 8.07145426E-10, -4.75348355E-14, -4.30704696E+04, -5.13137260E+01])), note='SDT18') species(name='C2H3COCH3', atoms='O:1 H:6 C:4', thermo=(NASA([300.00, 1580.00], [ 3.63242685E-01, 4.19003008E-02, -2.76307644E-05, 9.20888902E-09, -1.24619911E-12, -1.70435782E+04, 2.59377986E+01]), NASA([1580.00, 5000.00], [ 1.25567425E+01, 1.49679260E-02, -5.20048758E-06, 8.15935202E-10, -4.76878193E-14, -2.14669859E+04, -4.01463180E+01])), note='SDT18') species(name='sC3H5CHO', atoms='O:1 H:6 C:4', thermo=(NASA([300.00, 1590.00], [ 2.63492446E-01, 4.19220370E-02, -2.78902884E-05, 9.41043978E-09, -1.28588075E-12, -1.07974903E+04, 2.77626327E+01]), NASA([1590.00, 5000.00], [ 1.22806560E+01, 1.50174033E-02, -5.17638735E-06, 8.07867725E-10, -4.70433002E-14, -1.51026434E+04, -3.72078150E+01])), note='SDT18') species(name='aC3H5CHO', atoms='O:1 H:6 C:4', thermo=(NASA([300.00, 1590.00], [ 2.63492446E-01, 4.19220370E-02, -2.78902884E-05, 9.41043978E-09, -1.28588075E-12, -1.07974903E+04, 2.77626327E+01]), NASA([1590.00, 5000.00], [ 1.22806560E+01, 1.50174033E-02, -5.17638735E-06, 8.07867725E-10, -4.70433002E-14, -1.51026434E+04, -3.72078150E+01])), note='SDT18') species(name='but1OOH2*O', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1570.00], [ 4.92084284E+00, 4.69698915E-02, -2.77049419E-05, 8.04745219E-09, -9.41563478E-13, -4.18911776E+04, 9.71496921E+00]), NASA([1570.00, 5000.00], [ 1.86225638E+01, 1.90977876E-02, -6.70788908E-06, 1.06003806E-09, -6.22633574E-14, -4.72014514E+04, -6.55543759E+01])), note='SDT18') species(name='but3OOH2*O', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1580.00], [ 6.50672752E-01, 6.36206968E-02, -4.79123001E-05, 1.83527030E-08, -2.85889955E-12, -4.29000892E+04, 2.91563588E+01]), NASA([1580.00, 5000.00], [ 1.99507395E+01, 1.79566663E-02, -6.31271619E-06, 9.98303775E-10, -5.86702568E-14, -4.95665909E+04, -7.43132533E+01])), note='SDT18') species(name='but4OOH2*O', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1580.00], [ 4.26012889E+00, 4.81364999E-02, -2.84558017E-05, 7.97079393E-09, -8.21955184E-13, -4.20664355E+04, 1.34019776E+01]), NASA([1580.00, 5000.00], [ 1.83558446E+01, 1.89841363E-02, -6.59221604E-06, 1.03392642E-09, -6.04141944E-14, -4.73873400E+04, -6.37109941E+01])), note='SDT18') species(name='but2OOH1*O', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1000.00], [-7.18914550E+00, 1.17445150E-01, -1.71466330E-04, 1.30576790E-07, -3.79276280E-11, -3.78663620E+04, 6.36281540E+01]), NASA([1000.00, 5000.00], [ 7.79598210E+00, 3.47043010E-02, -1.31545430E-05, 2.23525000E-09, -1.42158910E-13, -3.97233700E+04, -2.96633900E+00]))) species(name='but3OOH1*O', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1000.00], [-9.53647030E+00, 1.38114550E-01, -2.24914940E-04, 1.83047540E-07, -5.54193680E-11, -3.80187510E+04, 7.28875740E+01]), NASA([1000.00, 5000.00], [ 5.13436450E+00, 3.88521040E-02, -1.51526170E-05, 2.62689040E-09, -1.69429730E-13, -3.89239630E+04, 1.22540530E+01]))) species(name='but4OOH1*O', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1000.00], [-4.38752070E+00, 1.02671160E-01, -1.46535430E-04, 1.11710750E-07, -3.25876030E-11, -3.67801570E+04, 5.17822020E+01]), NASA([1000.00, 5000.00], [ 7.89498900E+00, 3.33646110E-02, -1.23108290E-05, 2.05117500E-09, -1.28580060E-13, -3.82278330E+04, -2.42967890E+00]))) species(name='C4H8Cy1O3', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1200.00], [-2.89347589E+00, 6.60888577E-02, -6.01267548E-05, 3.03248339E-08, -6.29367076E-12, -2.37653066E+04, 3.27860619E+01]), NASA([1200.00, 4000.00], [ 1.07712256E+01, 2.30663393E-02, -7.96125913E-06, 1.38133451E-09, -9.26802607E-14, -2.73157602E+04, -3.65729938E+01])), note='SDT18') species(name='C4H8Cy1O4', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1200.00], [-2.89347589E+00, 6.60888577E-02, -6.01267548E-05, 3.03248339E-08, -6.29367076E-12, -2.37653066E+04, 3.27860619E+01]), NASA([1200.00, 4000.00], [ 1.07712256E+01, 2.30663393E-02, -7.96125913E-06, 1.38133451E-09, -9.26802607E-14, -2.73157602E+04, -3.65729938E+01])), note='SDT18') species(name='C4H8Cy1O2', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1200.00], [-2.89347589E+00, 6.60888577E-02, -6.01267548E-05, 3.03248339E-08, -6.29367076E-12, -2.37653066E+04, 3.27860619E+01]), NASA([1200.00, 4000.00], [ 1.07712256E+01, 2.30663393E-02, -7.96125913E-06, 1.38133451E-09, -9.26802607E-14, -2.73157602E+04, -3.65729938E+01])), note='SDT18') species(name='C4H8Cy2O3', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1200.00], [-2.89347589E+00, 6.60888577E-02, -6.01267548E-05, 3.03248339E-08, -6.29367076E-12, -2.37653066E+04, 3.27860619E+01]), NASA([1200.00, 4000.00], [ 1.07712256E+01, 2.30663393E-02, -7.96125913E-06, 1.38133451E-09, -9.26802607E-14, -2.73157602E+04, -3.65729938E+01])), note='SDT18') species(name='CyC5H8', atoms='H:8 C:5', thermo=(NASA([300.00, 1000.00], [ 2.68980514E+00, 2.09635533E-03, 1.13034459E-04, -1.54077581E-07, 6.27623564E-11, 2.45828931E+03, 1.53075040E+01]), NASA([1000.00, 4000.00], [ 9.64282423E+00, 2.42562834E-02, -8.72089503E-06, 1.41190868E-09, -8.47267848E-14, -1.29253168E+03, -3.01225606E+01]))) species(name='CH3COCHO', atoms='O:2 H:4 C:3', thermo=(NASA([300.00, 1570.00], [ 2.01602733E+00, 2.98300968E-02, -1.62240359E-05, 3.31269451E-09, -4.26496628E-14, -3.42410519E+04, 1.86759383E+01]), NASA([1570.00, 5000.00], [ 1.18374652E+01, 1.06837413E-02, -3.76888940E-06, 5.97426033E-10, -3.51694033E-14, -3.80204381E+04, -3.53976918E+01])), note='SDT18') species(name='CHOC2H4CHO', atoms='O:2 H:6 C:4', thermo=(NASA([300.00, 1000.00], [ 3.58319880E+00, 3.67351510E-02, -1.74199950E-05, -1.18453710E-09, 2.79303490E-12, -3.83433440E+04, 1.35932380E+01]), NASA([1000.00, 5000.00], [ 9.77963040E+00, 2.10176010E-02, -7.44593440E-06, 1.23426530E-09, -7.87097530E-14, -4.00360400E+04, -1.85680070E+01]))) species(name='C4ald3OxO', atoms='O:2 H:6 C:4', thermo=(NASA([300.00, 1000.00], [-6.97045340E+00, 9.21892100E-02, -1.34948710E-04, 1.06943930E-07, -3.23190130E-11, -4.00506630E+04, 6.26523790E+01]), NASA([1000.00, 5000.00], [ 7.91192970E-01, 3.67733920E-02, -1.52711400E-05, 2.78965420E-09, -1.88134640E-13, -4.03845310E+04, 3.12992300E+01]))) species(name='C4ald2OxO', atoms='O:2 H:6 C:4', thermo=(NASA([200.00, 1000.00], [ 4.00525880E+00, 2.50888100E-02, 2.14861280E-05, -4.41406680E-08, 1.79917930E-11, -3.88683900E+04, 6.31167750E+00]), NASA([1000.00, 5000.00], [ 1.31466140E+01, 1.57127480E-02, -5.23381570E-06, 8.61985830E-10, -5.62102320E-14, -4.20561290E+04, -4.45874150E+01]))) species(name='NC3H7COCH3', atoms='O:1 H:10 C:5', thermo=(NASA([300.00, 1580.00], [ 1.39508014E+00, 5.32722717E-02, -2.95322664E-05, 7.64501758E-09, -6.95405825E-13, -3.36447888E+04, 2.29506994E+01]), NASA([1580.00, 5000.00], [ 1.61834475E+01, 2.35256142E-02, -8.09726876E-06, 1.26241678E-09, -7.34571274E-14, -3.93434383E+04, -5.83010767E+01])), note='SDT18') species(name='etCOC2H3', atoms='O:1 H:8 C:5', thermo=(NASA([300.00, 1580.00], [ 7.00183143E-01, 5.36596189E-02, -3.70240270E-05, 1.35011976E-08, -2.07000241E-12, -2.02692094E+04, 2.50351368E+01]), NASA([1580.00, 5000.00], [ 1.55910978E+01, 1.96036941E-02, -6.79780918E-06, 1.06505267E-09, -6.21837441E-14, -2.56072694E+04, -5.53366452E+01])), note='SDT18') species(name='OC4H6', atoms='O:1 H:6 C:4', thermo=(NASA([300.00, 1000.00], [ 1.45145480E+00, 3.59911590E-02, -1.45988180E-05, -6.47038980E-09, 5.15752320E-12, 1.05468790E+04, 3.34425510E+01]), NASA([1000.00, 5000.00], [ 9.80918320E+00, 1.61226710E-02, -5.13972260E-06, 7.85971550E-10, -4.71734020E-14, 8.19721250E+03, -1.02692640E+01]))) species(name='C2H5COCH3', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1660.00], [ 2.23690381E+00, 3.92461492E-02, -1.00973213E-05, -5.42429190E-09, 2.32723996E-12, -2.82208756E+04, 3.62975348E+01]), NASA([1660.00, 5000.00], [ 1.81445050E+01, 1.57530687E-02, -5.67312066E-06, 9.11651821E-10, -5.41781404E-14, -3.50288032E+04, -5.38877865E+01])), note='SDT18') species(name='C2H5COCO', atoms='O:2 H:5 C:4', thermo=(NASA([300.00, 1570.00], [ 2.87671881E+00, 3.79622529E-02, -2.42281424E-05, 7.36609520E-09, -8.42087006E-13, -1.89027265E+04, 1.70640570E+01]), NASA([1570.00, 5000.00], [ 1.47622767E+01, 1.25548552E-02, -4.35038045E-06, 6.81988021E-10, -3.98560131E-14, -2.32690783E+04, -4.76047624E+01])), note='SDT18') species(name='C4H5CO', atoms='O:1 H:5 C:5', thermo=(NASA([300.00, 1000.00], [-1.17037430E+01, 1.15615770E-01, -1.82538310E-04, 1.51947260E-07, -4.74196380E-11, 1.76511600E+04, 8.04326060E+01]), NASA([1000.00, 4000.00], [-5.17248970E+00, 4.88453450E-02, -2.14145600E-05, 3.88601230E-09, -2.42973830E-13, 1.83771790E+04, 5.90844360E+01]))) species(name='CHOC2H4CO', atoms='O:2 H:5 C:4', thermo=(NASA([300.00, 1000.00], [-6.97045340E+00, 9.21892100E-02, -1.34948710E-04, 1.06943930E-07, -3.23190130E-11, -4.00506630E+04, 6.26523790E+01]), NASA([1000.00, 5000.00], [ 7.91192970E-01, 3.67733920E-02, -1.52711400E-05, 2.78965420E-09, -1.88134640E-13, -4.03845310E+04, 3.12992300E+01]))) species(name='C4H8CHO-5', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 1000.00], [-3.49074930E+00, 8.85336960E-02, -1.12124390E-04, 7.96674930E-08, -2.21449400E-11, -5.01645940E+03, 4.49286360E+01]), NASA([1000.00, 5000.00], [ 8.46242040E+00, 3.06216070E-02, -1.01071460E-05, 1.55658470E-09, -9.23599760E-14, -6.90212280E+03, -1.02136460E+01]))) species(name='C4H8CHO-4', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 1000.00], [-2.80365960E+00, 8.46352830E-02, -1.06752700E-04, 7.66786120E-08, -2.15597670E-11, -6.13171310E+03, 4.20423220E+01]), NASA([1000.00, 5000.00], [ 7.89955450E+00, 3.10593480E-02, -1.02441760E-05, 1.57652040E-09, -9.34746990E-14, -7.73420200E+03, -6.90372960E+00]))) species(name='C4H8CHO-3', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 1000.00], [-3.51430800E+00, 8.96671470E-02, -1.17453890E-04, 8.57260000E-08, -2.42833800E-11, -6.05534310E+03, 4.49918110E+01]), NASA([1000.00, 5000.00], [ 8.09263060E+00, 3.06543050E-02, -1.00569970E-05, 1.54298300E-09, -9.13537530E-14, -7.74747640E+03, -7.85868600E+00]))) species(name='C4H8CHO-2', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 1000.00], [-3.50093460E+00, 8.82122810E-02, -1.10916690E-04, 7.89502110E-08, -2.20450810E-11, -8.25234610E+03, 4.29260970E+01]), NASA([1000.00, 5000.00], [ 7.92391990E+00, 3.19947960E-02, -1.08133670E-05, 1.69659340E-09, -1.02159870E-13, -1.00114140E+04, -9.56270520E+00]))) species(name='C5H10CHO-6', atoms='O:1 H:11 C:6', thermo=(NASA([300.00, 1580.00], [ 2.29635061E+00, 6.10691654E-02, -3.61001606E-05, 1.03308073E-08, -1.11627885E-12, -8.27859659E+03, 2.27655409E+01]), NASA([1580.00, 5000.00], [ 1.94693967E+01, 2.50500951E-02, -8.54893289E-06, 1.32554588E-09, -7.68456885E-14, -1.46932978E+04, -7.09759349E+01])), note='SDT18') species(name='C5H10CHO-5', atoms='O:1 H:11 C:6', thermo=(NASA([300.00, 1570.00], [ 4.29971605E-01, 6.36582966E-02, -3.52297057E-05, 7.82483801E-09, -2.71863239E-13, -1.00648104E+04, 3.29716029E+01]), NASA([1570.00, 5000.00], [ 2.01220196E+01, 2.38807074E-02, -8.02980002E-06, 1.23399899E-09, -7.11365854E-14, -1.74162435E+04, -7.48135001E+01])), note='SDT18') species(name='C5H10CHO-4', atoms='O:1 H:11 C:6', thermo=(NASA([300.00, 1570.00], [ 4.29971605E-01, 6.36582966E-02, -3.52297057E-05, 7.82483801E-09, -2.71863239E-13, -1.00648104E+04, 3.29716029E+01]), NASA([1570.00, 5000.00], [ 2.01220196E+01, 2.38807074E-02, -8.02980002E-06, 1.23399899E-09, -7.11365854E-14, -1.74162435E+04, -7.48135001E+01])), note='SDT18') species(name='C5H10CHO-3', atoms='O:1 H:11 C:6', thermo=(NASA([300.00, 1570.00], [ 4.29971605E-01, 6.36582966E-02, -3.52297057E-05, 7.82483801E-09, -2.71863239E-13, -1.00648104E+04, 3.29716029E+01]), NASA([1570.00, 5000.00], [ 2.01220196E+01, 2.38807074E-02, -8.02980002E-06, 1.23399899E-09, -7.11365854E-14, -1.74162435E+04, -7.48135001E+01])), note='SDT18') species(name='C5H10CHO-2', atoms='O:1 H:11 C:6', thermo=(NASA([300.00, 1590.00], [-1.15253862E+00, 7.29483372E-02, -4.90402915E-05, 1.64352045E-08, -2.18751417E-12, -1.31964208E+04, 3.63325567E+01]), NASA([1590.00, 5000.00], [ 2.02661645E+01, 2.47925821E-02, -8.55008980E-06, 1.33488963E-09, -7.77542000E-14, -2.07937326E+04, -7.93073882E+01])), note='SDT18') species(name='C5H11CO', atoms='O:1 H:11 C:6', thermo=(NASA([300.00, 1000.00], [-2.57061540E+00, 9.04743260E-02, -9.94019250E-05, 6.50480950E-08, -1.72048350E-11, -1.48624600E+04, 4.30563450E+01]), NASA([1000.00, 5000.00], [ 9.22888100E+00, 3.79910640E-02, -1.27491150E-05, 1.99427800E-09, -1.20061440E-13, -1.69580950E+04, -1.25480850E+01]))) species(name='C5H11-1', atoms='H:11 C:5', thermo=(NASA([300.00, 1590.00], [-7.70191994E-01, 6.02154751E-02, -3.92749114E-05, 1.33410099E-08, -1.87292736E-12, 4.82493157E+03, 3.19768977E+01]), NASA([1590.00, 5000.00], [ 1.53227530E+01, 2.39051599E-02, -8.14824008E-06, 1.26187323E-09, -7.30761393E-14, -9.28962662E+02, -5.49554336E+01])), note='SDT18') species(name='C5H11-2', atoms='H:11 C:5', thermo=(NASA([300.00, 1570.00], [ 5.32312861E-01, 5.07784060E-02, -2.36715140E-05, 3.30817312E-09, 3.66350277E-13, 3.40328380E+03, 2.77163192E+01]), NASA([1570.00, 5000.00], [ 1.50991143E+01, 2.37235302E-02, -8.01439379E-06, 1.23441763E-09, -7.12381681E-14, -2.33522130E+03, -5.29590339E+01])), note='SDT18') species(name='C5H11-3', atoms='H:11 C:5', thermo=(NASA([300.00, 1570.00], [ 5.32312861E-01, 5.07784060E-02, -2.36715140E-05, 3.30817312E-09, 3.66350277E-13, 3.40328380E+03, 2.70268376E+01]), NASA([1570.00, 5000.00], [ 1.50991143E+01, 2.37235302E-02, -8.01439379E-06, 1.23441763E-09, -7.12381681E-14, -2.33522130E+03, -5.36485155E+01])), note='SDT18') species(name='peNt3O2', atoms='O:2 H:11 C:5', thermo=(NASA([300.00, 1000.00], [ 4.19416730E+00, 4.26712950E-02, 1.89414960E-05, -5.07485590E-08, 2.13946800E-11, -1.48393000E+04, 1.36932690E+01]), NASA([1000.00, 5000.00], [ 1.66120420E+01, 2.68877860E-02, -8.21522390E-06, 1.24391030E-09, -7.54342900E-14, -1.90172750E+04, -5.46877940E+01]))) species(name='peNt1O2H2j', atoms='O:2 H:11 C:5', thermo=(NASA([300.00, 1000.00], [ 4.56791500E+00, 4.93396830E-02, -4.55586450E-06, -2.69055980E-08, 1.34622510E-11, -9.08576570E+03, 1.38043720E+01]), NASA([1000.00, 5000.00], [ 1.71527770E+01, 2.51128410E-02, -7.38450930E-06, 1.09277030E-09, -6.54919220E-14, -1.29083680E+04, -5.34384630E+01]))) species(name='peNt1O2H4j', atoms='O:2 H:11 C:5', thermo=(NASA([300.00, 1000.00], [ 5.32183980E+00, 4.40101810E-02, 6.83723050E-06, -3.66110940E-08, 1.64055210E-11, -9.17386180E+03, 1.06716680E+01]), NASA([1000.00, 5000.00], [ 1.70194610E+01, 2.53888850E-02, -7.48460550E-06, 1.10598320E-09, -6.60451280E-14, -1.29218450E+04, -5.28048870E+01]))) species(name='peNt3O2H1j', atoms='O:2 H:11 C:5', thermo=(NASA([300.00, 1000.00], [ 4.56791500E+00, 4.93396830E-02, -4.55586450E-06, -2.69055980E-08, 1.34622510E-11, -9.08576570E+03, 1.38043720E+01]), NASA([1000.00, 5000.00], [ 1.71527770E+01, 2.51128410E-02, -7.38450930E-06, 1.09277030E-09, -6.54919220E-14, -1.29083680E+04, -5.34384630E+01]))) species(name='peNt2O2H1j', atoms='O:2 H:11 C:5', thermo=(NASA([300.00, 1000.00], [ 4.56791500E+00, 4.93396830E-02, -4.55586450E-06, -2.69055980E-08, 1.34622510E-11, -9.08576570E+03, 1.38043720E+01]), NASA([1000.00, 5000.00], [ 1.71527770E+01, 2.51128410E-02, -7.38450930E-06, 1.09277030E-09, -6.54919220E-14, -1.29083680E+04, -5.34384630E+01]))) species(name='peNt2O2H3j', atoms='O:2 H:11 C:5', thermo=(NASA([300.00, 1000.00], [ 4.56791500E+00, 4.93396830E-02, -4.55586450E-06, -2.69055980E-08, 1.34622510E-11, -9.08576570E+03, 1.38043720E+01]), NASA([1000.00, 5000.00], [ 1.71527770E+01, 2.51128410E-02, -7.38450930E-06, 1.09277030E-09, -6.54919220E-14, -1.29083680E+04, -5.34384630E+01]))) species(name='peNt2O2H5j', atoms='O:2 H:11 C:5', thermo=(NASA([300.00, 1000.00], [ 4.56791500E+00, 4.93396830E-02, -4.55586450E-06, -2.69055980E-08, 1.34622510E-11, -9.08576570E+03, 1.38043720E+01]), NASA([1000.00, 5000.00], [ 1.71527770E+01, 2.51128410E-02, -7.38450930E-06, 1.09277030E-09, -6.54919220E-14, -1.29083680E+04, -5.34384630E+01]))) species(name='peNt3O2H2j', atoms='O:2 H:11 C:5', thermo=(NASA([300.00, 1000.00], [ 4.56791500E+00, 4.93396830E-02, -4.55586450E-06, -2.69055980E-08, 1.34622510E-11, -9.08576570E+03, 1.38043720E+01]), NASA([1000.00, 5000.00], [ 1.71527770E+01, 2.51128410E-02, -7.38450930E-06, 1.09277030E-09, -6.54919220E-14, -1.29083680E+04, -5.34384630E+01]))) species(name='C5H913', atoms='H:9 C:5', thermo=(NASA([300.00, 1000.00], [-6.28340600E-01, 5.26749900E-02, -2.52014200E-05, -4.69905400E-09, 6.21203700E-12, 1.07321300E+04, 3.00063500E+01]), NASA([1000.00, 5000.00], [ 1.12812500E+01, 2.46924100E-02, -9.13398000E-06, 1.62937900E-09, -1.10837000E-13, 7.14047900E+03, -3.28420900E+01]))) species(name='C5H924', atoms='H:9 C:5', thermo=(NASA([300.00, 1000.00], [ 7.60949600E-01, 4.34055700E-02, -6.30942800E-06, -2.13760100E-08, 1.16781000E-11, 8.98336200E+03, 2.37496100E+01]), NASA([1000.00, 5000.00], [ 1.08088400E+01, 2.51146600E-02, -9.31334300E-06, 1.66206900E-09, -1.13043500E-13, 5.68093600E+03, -3.05974900E+01]))) species(name='C5H914', atoms='H:9 C:5', thermo=(NASA([300.00, 1000.00], [ 5.03674680E+00, 2.02979900E-02, 3.81365280E-05, -5.77880430E-08, 2.19095540E-11, 1.68793800E+04, 6.51732320E+00]), NASA([1000.00, 5000.00], [ 1.21850160E+01, 2.08233840E-02, -6.32927360E-06, 9.74297300E-10, -6.06496090E-14, 1.39938030E+04, -3.52485640E+01]))) species(name='peNt1O2H', atoms='O:2 H:12 C:5', thermo=(NASA([300.00, 1000.00], [ 4.46718780E+00, 4.59391960E-02, 1.28896510E-05, -4.41433960E-08, 1.89205280E-11, -3.25066340E+04, 1.36243930E+01]), NASA([1000.00, 5000.00], [ 1.57531950E+01, 3.11031120E-02, -1.03181380E-05, 1.63640760E-09, -1.01408450E-13, -3.62792320E+04, -4.84010530E+01]))) species(name='peNt2O2H', atoms='O:2 H:12 C:5', thermo=(NASA([300.00, 1000.00], [ 4.46718780E+00, 4.59391960E-02, 1.28896510E-05, -4.41433960E-08, 1.89205280E-11, -3.25066340E+04, 1.36243930E+01]), NASA([1000.00, 5000.00], [ 1.57531950E+01, 3.11031120E-02, -1.03181380E-05, 1.63640760E-09, -1.01408450E-13, -3.62792320E+04, -4.84010530E+01]))) species(name='peNt3O2H', atoms='O:2 H:12 C:5', thermo=(NASA([300.00, 1000.00], [ 4.46718780E+00, 4.59391960E-02, 1.28896510E-05, -4.41433960E-08, 1.89205280E-11, -3.25066340E+04, 1.36243930E+01]), NASA([1000.00, 5000.00], [ 1.57531950E+01, 3.11031120E-02, -1.03181380E-05, 1.63640760E-09, -1.01408450E-13, -3.62792320E+04, -4.84010530E+01]))) species(name='peNt1O2', atoms='O:2 H:11 C:5', thermo=(NASA([300.00, 1000.00], [ 4.19416730E+00, 4.26712950E-02, 1.89414960E-05, -5.07485590E-08, 2.13946800E-11, -1.48393000E+04, 1.36932690E+01]), NASA([1000.00, 5000.00], [ 1.66120420E+01, 2.68877860E-02, -8.21522390E-06, 1.24391030E-09, -7.54342900E-14, -1.90172750E+04, -5.46877940E+01]))) species(name='peNt2O2', atoms='O:2 H:11 C:5', thermo=(NASA([300.00, 1000.00], [ 4.19416730E+00, 4.26712950E-02, 1.89414960E-05, -5.07485590E-08, 2.13946800E-11, -1.48393000E+04, 1.36932690E+01]), NASA([1000.00, 5000.00], [ 1.66120420E+01, 2.68877860E-02, -8.21522390E-06, 1.24391030E-09, -7.54342900E-14, -1.90172750E+04, -5.46877940E+01]))) species(name='peNt1O2H3j', atoms='O:2 H:11 C:5', thermo=(NASA([300.00, 1000.00], [ 4.56791500E+00, 4.93396830E-02, -4.55586450E-06, -2.69055980E-08, 1.34622510E-11, -9.08576570E+03, 1.38043720E+01]), NASA([1000.00, 5000.00], [ 1.71527770E+01, 2.51128410E-02, -7.38450930E-06, 1.09277030E-09, -6.54919220E-14, -1.29083680E+04, -5.34384630E+01]))) species(name='peNt2O2H4j', atoms='O:2 H:11 C:5', thermo=(NASA([300.00, 1000.00], [ 4.56791500E+00, 4.93396830E-02, -4.55586450E-06, -2.69055980E-08, 1.34622510E-11, -9.08576570E+03, 1.38043720E+01]), NASA([1000.00, 5000.00], [ 1.71527770E+01, 2.51128410E-02, -7.38450930E-06, 1.09277030E-09, -6.54919220E-14, -1.29083680E+04, -5.34384630E+01]))) species(name='peNtCy4O1', atoms='O:1 H:10 C:5', thermo=(NASA([300.00, 1000.00], [-2.63838580E+01, 2.47303750E-01, -4.26824720E-04, 3.58094320E-07, -1.10570010E-10, -2.83562330E+04, 1.34393470E+02]), NASA([1000.00, 4000.00], [-3.95073130E+00, 6.96788080E-02, -2.85486600E-05, 4.68451000E-09, -2.44450810E-13, -2.84482370E+04, 4.81397140E+01]))) species(name='peNtCy4O2', atoms='O:1 H:10 C:5', thermo=(NASA([300.00, 1000.00], [-2.63838580E+01, 2.47303750E-01, -4.26824720E-04, 3.58094320E-07, -1.10570010E-10, -2.83562330E+04, 1.34393470E+02]), NASA([1000.00, 4000.00], [-3.95073130E+00, 6.96788080E-02, -2.85486600E-05, 4.68451000E-09, -2.44450810E-13, -2.84482370E+04, 4.81397140E+01]))) species(name='peNtCy3O1', atoms='O:1 H:10 C:5', thermo=(NASA([300.00, 1000.00], [-2.63838580E+01, 2.47303750E-01, -4.26824720E-04, 3.58094320E-07, -1.10570010E-10, -2.83562330E+04, 1.34393470E+02]), NASA([1000.00, 4000.00], [-3.95073130E+00, 6.96788080E-02, -2.85486600E-05, 4.68451000E-09, -2.44450810E-13, -2.84482370E+04, 4.81397140E+01]))) species(name='peNt1O', atoms='O:1 H:11 C:5', thermo=(NASA([300.00, 1000.00], [ 2.83884530E+00, 3.83491070E-02, 2.34289650E-05, -5.18933860E-08, 2.11677900E-11, -1.40002170E+04, 1.83813760E+01]), NASA([1000.00, 5000.00], [ 1.33378080E+01, 2.81035240E-02, -8.82805910E-06, 1.36156280E-09, -8.35135840E-14, -1.76875230E+04, -4.02076150E+01]))) species(name='peNt2O', atoms='O:1 H:11 C:5', thermo=(NASA([300.00, 1000.00], [ 2.83884530E+00, 3.83491070E-02, 2.34289650E-05, -5.18933860E-08, 2.11677900E-11, -1.40002170E+04, 1.83813760E+01]), NASA([1000.00, 5000.00], [ 1.33378080E+01, 2.81035240E-02, -8.82805910E-06, 1.36156280E-09, -8.35135840E-14, -1.76875230E+04, -4.02076150E+01]))) species(name='peNt3O', atoms='O:1 H:11 C:5', thermo=(NASA([300.00, 1000.00], [ 2.83884530E+00, 3.83491070E-02, 2.34289650E-05, -5.18933860E-08, 2.11677900E-11, -1.40002170E+04, 1.83813760E+01]), NASA([1000.00, 5000.00], [ 1.33378080E+01, 2.81035240E-02, -8.82805910E-06, 1.36156280E-09, -8.35135840E-14, -1.76875230E+04, -4.02076150E+01]))) species(name='C5H9CO', atoms='O:1 H:9 C:6', thermo=(NASA([300.00, 1000.00], [-2.24920860E-01, 7.09484220E-02, -6.64006310E-05, 3.64478700E-08, -8.12706920E-12, -8.11859190E+01, 3.31101040E+01]), NASA([1000.00, 4000.00], [ 1.07325550E+01, 3.00140910E-02, -9.34249200E-06, 1.30468270E-09, -6.51652530E-14, -2.41745970E+03, -2.04772760E+01]))) species(name='C5ald4OxO', atoms='O:2 H:8 C:5', thermo=(NASA([300.00, 1000.00], [-8.07485620E+00, 1.22038250E-01, -1.91840590E-04, 1.57112300E-07, -4.81580970E-11, -4.15604650E+04, 6.59946180E+01]), NASA([1000.00, 5000.00], [ 2.03667880E+00, 4.37541720E-02, -1.76575590E-05, 3.15233170E-09, -2.08619820E-13, -4.16908750E+04, 2.66717920E+01]))) species(name='C5ald3OxO', atoms='O:2 H:8 C:5', thermo=(NASA([300.00, 1000.00], [-2.04945870E+01, 1.94565320E-01, -3.49011800E-04, 3.01175020E-07, -9.47239350E-11, -3.95490980E+04, 1.21864880E+02]), NASA([1000.00, 5000.00], [-7.63286590E+00, 6.16216020E-02, -2.73509820E-05, 5.23764590E-09, -3.65384710E-13, -3.80466010E+04, 8.01887110E+01]))) species(name='C5ald2OxO', atoms='O:2 H:8 C:5', thermo=(NASA([200.00, 1000.00], [ 4.05221440E+00, 3.48689590E-02, 1.98660690E-05, -4.83137870E-08, 2.01783340E-11, -4.19022480E+04, 7.84794480E+00]), NASA([1000.00, 6000.00], [ 1.54216790E+01, 2.10013970E-02, -6.74803270E-06, 1.03924430E-09, -6.24977160E-14, -4.57566560E+04, -5.49057260E+01]))) species(name='aCetOCH2O2', atoms='O:3 H:7 C:4', thermo=(NASA([300.00, 1000.00], [-2.28512030E+00, 8.12235210E-02, -9.87153430E-05, 6.64761280E-08, -1.76220990E-11, -2.33490720E+04, 4.17538120E+01]), NASA([1000.00, 5000.00], [ 1.02878070E+01, 2.59554990E-02, -8.34883970E-06, 1.25548040E-09, -7.28592400E-14, -2.56148420E+04, -1.76592170E+01]))) species(name='aCetOCH2O', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1000.00], [-2.61120570E+00, 7.01033680E-02, -7.88379300E-05, 5.10926280E-08, -1.32617080E-11, -2.27840420E+04, 4.20378320E+01]), NASA([1000.00, 5000.00], [ 7.60219180E+00, 2.62805300E-02, -8.64979990E-06, 1.33129280E-09, -7.90618990E-14, -2.46782590E+04, -6.49359460E+00]))) species(name='C2H5COCH2O', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1000.00], [ 6.71254320E+00, 3.71536250E-02, 6.23581350E-05, -9.63076620E-08, 3.64772840E-11, -5.99347310E+02, 3.55159320E+00]), NASA([1000.00, 4000.00], [ 1.77814400E+01, 4.06239730E-02, -1.44662900E-05, 2.65455680E-09, -1.99754360E-13, -5.20042340E+03, -6.17859190E+01]))) species(name='C6H13-1', atoms='H:13 C:6', thermo=(NASA([300.00, 1397.00], [-4.11980200E-01, 7.11864090E-02, -4.50993530E-05, 1.32188840E-08, -1.13761730E-12, -3.63104310E+02, 3.14650890E+01]), NASA([1397.00, 5000.00], [ 2.13120310E+01, 2.15031930E-02, -5.19469280E-06, 5.90399780E-10, -2.56016730E-14, -7.65437100E+03, -8.49757780E+01]))) species(name='C6H13-2', atoms='H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 7.98796610E+00, 1.60369500E-02, 7.82382840E-05, -1.01980930E-07, 3.70680330E-11, -2.33886230E+03, -4.41164840E+00]), NASA([1000.00, 5000.00], [ 1.60684710E+01, 2.89524660E-02, -8.99129380E-06, 1.40966010E-09, -8.89975830E-14, -6.21684010E+03, -5.47047980E+01]))) species(name='C6H13-3', atoms='H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 7.24923800E+00, 2.12583280E-02, 6.70945020E-05, -9.25063840E-08, 3.41994440E-11, -2.25405060E+03, -1.34249520E+00]), NASA([1000.00, 5000.00], [ 1.62123410E+01, 2.86566380E-02, -8.87904750E-06, 1.39337250E-09, -8.81756410E-14, -6.20920750E+03, -5.53969690E+01]))) species(name='Hex3O2', atoms='O:2 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 4.25531040E+00, 5.25953090E-02, 1.66499660E-05, -5.40818500E-08, 2.32121920E-11, -1.80883160E+04, 1.52250260E+01]), NASA([1000.00, 4000.00], [ 1.82690290E+01, 3.39059960E-02, -1.13644060E-05, 1.95995900E-09, -1.39649980E-13, -2.27593380E+04, -6.17244540E+01]))) species(name='Hex4O2H2j', atoms='O:2 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 4.63445070E+00, 5.92225240E-02, -6.75089770E-06, -3.03304500E-08, 1.53107700E-11, -1.23282210E+04, 1.53146330E+01]), NASA([1000.00, 4000.00], [ 1.88224070E+01, 3.20982310E-02, -1.05057570E-05, 1.80032150E-09, -1.28805760E-13, -1.66471890E+04, -6.05409380E+01]))) species(name='Hex4O2H2O2', atoms='O:4 H:13 C:6', thermo=(NASA([300.00, 1000.00], [-7.67551180E+00, 1.55849720E-01, -2.02237520E-04, 1.40041700E-07, -3.76221000E-11, -3.00138730E+04, 6.91894000E+01]), NASA([1000.00, 4000.00], [ 1.84023430E+01, 4.00046760E-02, -1.11695110E-05, 1.12939650E-09, -1.06173240E-14, -3.46527630E+04, -5.37377660E+01]))) species(name='Hex1O', atoms='O:1 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 2.86111180E+00, 4.85283940E-02, 2.05494220E-05, -5.46689880E-08, 2.27997150E-11, -1.72478370E+04, 2.00810110E+01]), NASA([1000.00, 4000.00], [ 1.49357060E+01, 3.52553510E-02, -1.20790180E-05, 2.10864110E-09, -1.51025760E-13, -2.14140230E+04, -4.69282620E+01]))) species(name='Hex2O', atoms='O:1 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 2.86111180E+00, 4.85283940E-02, 2.05494220E-05, -5.46689880E-08, 2.27997150E-11, -1.72478370E+04, 2.00810110E+01]), NASA([1000.00, 4000.00], [ 1.49357060E+01, 3.52553510E-02, -1.20790180E-05, 2.10864110E-09, -1.51025760E-13, -2.14140230E+04, -4.69282620E+01]))) species(name='Hex3O', atoms='O:1 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 2.86111180E+00, 4.85283940E-02, 2.05494220E-05, -5.46689880E-08, 2.27997150E-11, -1.72478370E+04, 2.00810110E+01]), NASA([1000.00, 4000.00], [ 1.49357060E+01, 3.52553510E-02, -1.20790180E-05, 2.10864110E-09, -1.51025760E-13, -2.14140230E+04, -4.69282620E+01]))) species(name='Hex1O2H4j', atoms='O:2 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 4.63445070E+00, 5.92225240E-02, -6.75089770E-06, -3.03304500E-08, 1.53107700E-11, -1.23282210E+04, 1.53146330E+01]), NASA([1000.00, 4000.00], [ 1.88224070E+01, 3.20982310E-02, -1.05057570E-05, 1.80032150E-09, -1.28805760E-13, -1.66471890E+04, -6.05409380E+01]))) species(name='Hex2O2H5j', atoms='O:2 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 4.63445070E+00, 5.92225240E-02, -6.75089770E-06, -3.03304500E-08, 1.53107700E-11, -1.23282210E+04, 1.53146330E+01]), NASA([1000.00, 4000.00], [ 1.88224070E+01, 3.20982310E-02, -1.05057570E-05, 1.80032150E-09, -1.28805760E-13, -1.66471890E+04, -6.05409380E+01]))) species(name='Hex1O2H4O2', atoms='O:4 H:13 C:6', thermo=(NASA([300.00, 1000.00], [-7.60754700E+00, 1.55396190E-01, -2.01213450E-04, 1.39098110E-07, -3.73183990E-11, -3.03012120E+04, 6.95926420E+01]), NASA([1000.00, 4000.00], [ 1.84418880E+01, 3.99398130E-02, -1.11409150E-05, 1.12444840E-09, -1.03226060E-14, -3.49481660E+04, -5.32661620E+01]))) species(name='Hex2O2H5O2', atoms='O:4 H:13 C:6', thermo=(NASA([300.00, 1000.00], [-7.60754700E+00, 1.55396190E-01, -2.01213450E-04, 1.39098110E-07, -3.73183990E-11, -3.03012120E+04, 6.95926420E+01]), NASA([1000.00, 4000.00], [ 1.84418880E+01, 3.99398130E-02, -1.11409150E-05, 1.12444840E-09, -1.03226060E-14, -3.49481660E+04, -5.32661620E+01]))) species(name='Hex1O2', atoms='O:2 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 4.25531040E+00, 5.25953090E-02, 1.66499660E-05, -5.40818500E-08, 2.32121920E-11, -1.80883160E+04, 1.52250260E+01]), NASA([1000.00, 4000.00], [ 1.82690290E+01, 3.39059960E-02, -1.13644060E-05, 1.95995900E-09, -1.39649980E-13, -2.27593380E+04, -6.17244540E+01]))) species(name='Hex2O2', atoms='O:2 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 4.25531040E+00, 5.25953090E-02, 1.66499660E-05, -5.40818500E-08, 2.32121920E-11, -1.80883160E+04, 1.52250260E+01]), NASA([1000.00, 4000.00], [ 1.82690290E+01, 3.39059960E-02, -1.13644060E-05, 1.95995900E-09, -1.39649980E-13, -2.27593380E+04, -6.17244540E+01]))) species(name='Hex1O2H3j', atoms='O:2 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 6.23217180E+00, 4.83424750E-02, 1.72068700E-05, -5.17126140E-08, 2.20687710E-11, -1.25121120E+04, 8.56637650E+00]), NASA([1000.00, 5000.00], [ 1.96052450E+01, 3.03745540E-02, -9.12780360E-06, 1.36820530E-09, -8.25263610E-14, -1.69629450E+04, -6.48320620E+01]))) species(name='Hex2O2H4j', atoms='O:2 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 4.63445070E+00, 5.92225240E-02, -6.75089770E-06, -3.03304500E-08, 1.53107700E-11, -1.23282210E+04, 1.53146330E+01]), NASA([1000.00, 4000.00], [ 1.88224070E+01, 3.20982310E-02, -1.05057570E-05, 1.80032150E-09, -1.28805760E-13, -1.66471890E+04, -6.05409380E+01]))) species(name='Hex1O2H3O2', atoms='O:4 H:13 C:6', thermo=(NASA([300.00, 1000.00], [-9.84946360E+00, 1.70149190E-01, -2.34615300E-04, 1.70142370E-07, -4.74613720E-11, -2.97781710E+04, 7.91967030E+01]), NASA([1000.00, 5000.00], [ 1.60041090E+01, 4.52619880E-02, -1.50751310E-05, 2.30934310E-09, -1.34886970E-13, -3.38752400E+04, -4.01636110E+01]))) species(name='Hex2O2H4O2', atoms='O:4 H:13 C:6', thermo=(NASA([300.00, 1000.00], [-9.84946360E+00, 1.70149190E-01, -2.34615300E-04, 1.70142370E-07, -4.74613720E-11, -2.97781710E+04, 7.91967030E+01]), NASA([1000.00, 5000.00], [ 1.60041090E+01, 4.52619880E-02, -1.50751310E-05, 2.30934310E-09, -1.34886970E-13, -3.38752400E+04, -4.01636110E+01]))) species(name='prCOCH3-3', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 1580.00], [ 7.70877800E-01, 5.41605437E-02, -3.36455228E-05, 1.05441052E-08, -1.33385744E-12, -1.34370551E+04, 2.52080312E+01]), NASA([1580.00, 5000.00], [ 1.57970255E+01, 2.17100510E-02, -7.46535528E-06, 1.16310380E-09, -6.76442916E-14, -1.89725233E+04, -5.65074591E+01])), note='SDT18') species(name='etCOetO2', atoms='O:3 H:9 C:5', thermo=(NASA([300.00, 1000.00], [-1.56089220E+01, 1.82059220E-01, -3.08651750E-04, 2.56133760E-07, -7.82648070E-11, -2.29092780E+04, 1.00140730E+02]), NASA([1000.00, 5000.00], [ 3.36575180E+00, 4.70513590E-02, -1.74762290E-05, 2.90758620E-09, -1.80972870E-13, -2.37487550E+04, 2.33761860E+01]))) species(name='etCOetO', atoms='O:2 H:9 C:5', thermo=(NASA([300.00, 1000.00], [-1.60007340E+01, 1.71383790E-01, -2.89790770E-04, 2.41706030E-07, -7.42221250E-11, -2.23288940E+04, 1.00704920E+02]), NASA([1000.00, 5000.00], [ 5.87856070E-01, 4.75863090E-02, -1.79298810E-05, 3.02232130E-09, -1.90419020E-13, -2.27744560E+04, 3.50353370E+01]))) species(name='prCOCH2O2', atoms='O:3 H:9 C:5', thermo=(NASA([300.00, 1000.00], [-7.49772370E+00, 1.30511570E-01, -1.94406460E-04, 1.51401250E-07, -4.45850160E-11, -2.44204310E+04, 6.48259570E+01]), NASA([1000.00, 5000.00], [ 8.43353800E+00, 3.82581210E-02, -1.32336790E-05, 2.09098400E-09, -1.25349700E-13, -2.61802630E+04, -4.90107010E+00]))) species(name='prCOCH2O', atoms='O:2 H:9 C:5', thermo=(NASA([300.00, 1000.00], [-7.86956360E+00, 1.19697680E-01, -1.75224070E-04, 1.36665700E-07, -4.04377510E-11, -2.38429680E+04, 6.53065910E+01]), NASA([1000.00, 5000.00], [ 5.69563130E+00, 3.86975600E-02, -1.36148740E-05, 2.18689740E-09, -1.33214660E-13, -2.52190400E+04, 6.54720190E+00]))) species(name='prCOet-1O2', atoms='O:3 H:11 C:6', thermo=(NASA([300.00, 1000.00], [-1.59250610E+01, 1.94513380E-01, -3.16781330E-04, 2.58266290E-07, -7.81872730E-11, -2.59047310E+04, 1.03281440E+02]), NASA([1000.00, 5000.00], [ 5.13002250E+00, 5.33631020E-02, -1.96609950E-05, 3.25612170E-09, -2.02244900E-13, -2.72692500E+04, 1.59353180E+01]))) species(name='prCOet-1O', atoms='O:2 H:11 C:6', thermo=(NASA([300.00, 1000.00], [-1.65394000E+01, 1.85311990E-01, -3.01273330E-04, 2.46960950E-07, -7.51579780E-11, -2.52642580E+04, 1.04797870E+02]), NASA([1000.00, 5000.00], [ 2.19236490E+00, 5.41720280E-02, -2.02440300E-05, 3.39518760E-09, -2.13310700E-13, -2.61999660E+04, 2.84811560E+01]))) species(name='C6H1126', atoms='H:11 C:6', thermo=(NASA([300.00, 1000.00], [ 7.16552550E+00, 1.78183860E-02, 6.18799870E-05, -8.38916610E-08, 3.08375530E-11, 1.30026180E+04, -1.49929050E+00]), NASA([1000.00, 5000.00], [ 1.47550540E+01, 2.59676100E-02, -8.10485500E-06, 1.27223890E-09, -8.02563660E-14, 9.55934530E+03, -4.77412140E+01]))) species(name='C6H1125', atoms='H:11 C:6', thermo=(NASA([300.00, 1000.00], [ 7.82812890E+00, 1.40782370E-02, 6.68884720E-05, -8.65374200E-08, 3.13097620E-11, 1.18998930E+04, -4.27995290E+00]), NASA([1000.00, 5000.00], [ 1.41661100E+01, 2.64561140E-02, -8.27304750E-06, 1.30006150E-09, -8.20595080E-14, 8.74580640E+03, -4.42895000E+01]))) species(name='NprCOetpO', atoms='O:2 H:11 C:6', thermo=(NASA([300.00, 1000.00], [-1.66098820E+01, 1.85775990E-01, -3.02338450E-04, 2.47964430E-07, -7.54872030E-11, -2.52383350E+04, 1.05100980E+02]), NASA([1000.00, 5000.00], [ 2.12594120E+00, 5.42958260E-02, -2.03128920E-05, 3.41051980E-09, -2.14506100E-13, -2.61586560E+04, 2.88456780E+01]))) species(name='NprCOetpO2', atoms='O:3 H:11 C:6', thermo=(NASA([300.00, 1000.00], [-1.62248450E+01, 1.96501610E-01, -3.21291150E-04, 2.62452520E-07, -7.95443010E-11, -2.58234350E+04, 1.04563320E+02]), NASA([1000.00, 5000.00], [ 4.91326860E+00, 5.37482310E-02, -1.98596840E-05, 3.29728710E-09, -2.05260610E-13, -2.71410120E+04, 1.71343730E+01]))) species(name='C6H1116', atoms='H:11 C:6', thermo=(NASA([300.00, 1000.00], [ 5.19634590E+00, 2.89574250E-02, 4.21797210E-05, -6.90363270E-08, 2.67122200E-11, 1.43160570E+04, 7.57227850E+00]), NASA([1000.00, 5000.00], [ 1.53017360E+01, 2.54301990E-02, -7.87094110E-06, 1.22511500E-09, -7.67234560E-14, 1.04502620E+04, -5.04039690E+01]))) species(name='C6H1115', atoms='H:11 C:6', thermo=(NASA([300.00, 1000.00], [ 5.93278750E+00, 2.47223980E-02, 4.83043410E-05, -7.27082660E-08, 2.75154670E-11, 1.37461440E+04, 4.47725230E+00]), NASA([1000.00, 5000.00], [ 1.47646070E+01, 2.58197010E-02, -7.97848380E-06, 1.23819730E-09, -7.72935140E-14, 1.01585510E+04, -4.72373140E+01]))) species(name='C6H1114', atoms='H:11 C:6', thermo=(NASA([300.00, 1000.00], [ 1.46312310E+00, 5.45394470E-02, -1.86648730E-05, -1.13841980E-08, 7.90105350E-12, 1.46708650E+04, 2.35267970E+01]), NASA([1000.00, 5000.00], [ 1.26718660E+01, 2.88945300E-02, -8.98257860E-06, 1.35099380E-09, -8.02579620E-14, 1.14696140E+04, -3.53464230E+01]))) species(name='C6H1113', atoms='H:11 C:6', thermo=(NASA([300.00, 1000.00], [ 6.30341060E+00, 1.91524820E-02, 6.28391170E-05, -8.58875610E-08, 3.16300430E-11, 5.37491910E+03, 1.69962190E+00]), NASA([1000.00, 5000.00], [ 1.42140810E+01, 2.71347500E-02, -8.57170720E-06, 1.34460310E-09, -8.42346960E-14, 1.81153770E+03, -4.63710250E+01]))) species(name='Hex1O2H2j', atoms='O:2 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 4.63445070E+00, 5.92225240E-02, -6.75089770E-06, -3.03304500E-08, 1.53107700E-11, -1.23282210E+04, 1.53146330E+01]), NASA([1000.00, 4000.00], [ 1.88224070E+01, 3.20982310E-02, -1.05057570E-05, 1.80032150E-09, -1.28805760E-13, -1.66471890E+04, -6.05409380E+01]))) species(name='Hex2O2H3j', atoms='O:2 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 4.63445070E+00, 5.92225240E-02, -6.75089770E-06, -3.03304500E-08, 1.53107700E-11, -1.23282210E+04, 1.53146330E+01]), NASA([1000.00, 4000.00], [ 1.88224070E+01, 3.20982310E-02, -1.05057570E-05, 1.80032150E-09, -1.28805760E-13, -1.66471890E+04, -6.05409380E+01]))) species(name='Hex3O2H2j', atoms='O:2 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 4.63445070E+00, 5.92225240E-02, -6.75089770E-06, -3.03304500E-08, 1.53107700E-11, -1.23282210E+04, 1.53146330E+01]), NASA([1000.00, 4000.00], [ 1.88224070E+01, 3.20982310E-02, -1.05057570E-05, 1.80032150E-09, -1.28805760E-13, -1.66471890E+04, -6.05409380E+01]))) species(name='Hex3O2H4j', atoms='O:2 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 4.63445070E+00, 5.92225240E-02, -6.75089770E-06, -3.03304500E-08, 1.53107700E-11, -1.23282210E+04, 1.53146330E+01]), NASA([1000.00, 4000.00], [ 1.88224070E+01, 3.20982310E-02, -1.05057570E-05, 1.80032150E-09, -1.28805760E-13, -1.66471890E+04, -6.05409380E+01]))) species(name='Hex1O2H2O2', atoms='O:4 H:13 C:6', thermo=(NASA([300.00, 1200.00], [-6.44011627E+00, 1.46837641E-01, -1.79779505E-04, 1.17081785E-07, -2.93940212E-11, -3.01466860E+04, 6.47173003E+01]), NASA([1200.00, 4000.00], [ 1.84362430E+01, 3.99507686E-02, -1.11482268E-05, 1.12647425E-09, -1.05218643E-14, -3.46832618E+04, -5.32504184E+01])), note='SDT18') species(name='Hex2O2H3O2', atoms='O:4 H:13 C:6', thermo=(NASA([300.00, 1200.00], [-6.44011627E+00, 1.46837641E-01, -1.79779505E-04, 1.17081785E-07, -2.93940212E-11, -3.01466860E+04, 6.47173003E+01]), NASA([1200.00, 4000.00], [ 1.84362430E+01, 3.99507686E-02, -1.11482268E-05, 1.12647425E-09, -1.05218643E-14, -3.46832618E+04, -5.32504184E+01])), note='SDT18') species(name='Hex3O2H2O2', atoms='O:4 H:13 C:6', thermo=(NASA([300.00, 1000.00], [-7.60754700E+00, 1.55396190E-01, -2.01213450E-04, 1.39098110E-07, -3.73183990E-11, -3.00294930E+04, 6.88995940E+01]), NASA([1000.00, 4000.00], [ 1.84418880E+01, 3.99398130E-02, -1.11409150E-05, 1.12444840E-09, -1.03226060E-14, -3.46764480E+04, -5.39592100E+01]))) species(name='Hex3O2H4O2', atoms='O:4 H:13 C:6', thermo=(NASA([300.00, 1000.00], [-7.65950780E+00, 1.55743510E-01, -2.02003880E-04, 1.39832140E-07, -3.75557320E-11, -2.97440220E+04, 6.91199520E+01]), NASA([1000.00, 4000.00], [ 1.84097570E+01, 3.99903410E-02, -1.11599620E-05, 1.12675330E-09, -1.03574440E-14, -3.43840700E+04, -5.37801530E+01]))) species(name='Hex4O2H1j', atoms='O:2 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 4.63445070E+00, 5.92225240E-02, -6.75089770E-06, -3.03304500E-08, 1.53107700E-11, -1.23282210E+04, 1.53146330E+01]), NASA([1000.00, 4000.00], [ 1.88224070E+01, 3.20982310E-02, -1.05057570E-05, 1.80032150E-09, -1.28805760E-13, -1.66471890E+04, -6.05409380E+01]))) species(name='Hex4O2H1O2', atoms='O:4 H:13 C:6', thermo=(NASA([300.00, 1200.00], [-6.44011627E+00, 1.46837641E-01, -1.79779505E-04, 1.17081785E-07, -2.93940212E-11, -3.01466860E+04, 6.47173003E+01]), NASA([1200.00, 4000.00], [ 1.84362430E+01, 3.99507686E-02, -1.11482268E-05, 1.12647425E-09, -1.05218643E-14, -3.46832618E+04, -5.32504184E+01])), note='SDT18') species(name='Hex2O2H1j', atoms='O:2 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 4.63445070E+00, 5.92225240E-02, -6.75089770E-06, -3.03304500E-08, 1.53107700E-11, -1.23282210E+04, 1.53146330E+01]), NASA([1000.00, 4000.00], [ 1.88224070E+01, 3.20982310E-02, -1.05057570E-05, 1.80032150E-09, -1.28805760E-13, -1.66471890E+04, -6.05409380E+01]))) species(name='Hex2O2H1O2', atoms='O:4 H:13 C:6', thermo=(NASA([300.00, 1200.00], [-6.44011627E+00, 1.46837641E-01, -1.79779505E-04, 1.17081785E-07, -2.93940212E-11, -3.01466860E+04, 6.47173003E+01]), NASA([1200.00, 4000.00], [ 1.84362430E+01, 3.99507686E-02, -1.11482268E-05, 1.12647425E-09, -1.05218643E-14, -3.46832618E+04, -5.32504184E+01])), note='SDT18') species(name='Hex2O2H1*O', atoms='O:3 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-6.07447650E+00, 1.30868070E-01, -1.61714250E-04, 1.10654860E-07, -2.98686010E-11, -4.40539230E+04, 6.24183970E+01]), NASA([1000.00, 4000.00], [ 1.32246730E+01, 4.31900010E-02, -1.44749590E-05, 2.01386410E-09, -8.79856020E-14, -4.73896800E+04, -2.80684780E+01]))) species(name='Hex3O2H1*O', atoms='O:3 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-1.02078550E+01, 1.63289840E-01, -2.41746100E-04, 1.87797450E-07, -5.54063490E-11, -4.40105610E+04, 7.93295480E+01]), NASA([1000.00, 5000.00], [ 8.70238390E+00, 5.13623680E-02, -1.94251280E-05, 3.29695420E-09, -2.09596150E-13, -4.59782830E+04, -2.82979700E+00]))) species(name='C6H1124', atoms='H:11 C:6', thermo=(NASA([300.00, 1000.00], [ 8.48694130E+00, 7.01348600E-03, 8.39556130E-05, -1.01608700E-07, 3.59509720E-11, 3.73106690E+03, -8.51747120E+00]), NASA([1000.00, 5000.00], [ 1.35996300E+01, 2.77145180E-02, -8.82361290E-06, 1.39589800E-09, -8.81246980E-14, 6.50939950E+02, -4.34711840E+01]))) species(name='Hex4O2H1*O', atoms='O:3 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-7.82288480E+00, 1.47598660E-01, -2.06220550E-04, 1.54777520E-07, -4.46171560E-11, -4.40061990E+04, 6.91106790E+01]), NASA([1000.00, 4000.00], [ 1.12999350E+01, 4.56897930E-02, -1.52308610E-05, 2.03347100E-09, -7.67456000E-14, -4.65598840E+04, -1.67914740E+01]))) species(name='Hex5O2H1*O', atoms='O:3 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-7.82288480E+00, 1.47598660E-01, -2.06220550E-04, 1.54777520E-07, -4.46171560E-11, -4.40061990E+04, 6.91106790E+01]), NASA([1000.00, 4000.00], [ 1.12999350E+01, 4.56897930E-02, -1.52308610E-05, 2.03347100E-09, -7.67456000E-14, -4.65598840E+04, -1.67914740E+01]))) species(name='Hex1O2H2*O', atoms='O:3 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-5.91351080E+00, 1.35637070E-01, -1.84926220E-04, 1.38516790E-07, -4.00407280E-11, -4.51512410E+04, 6.09042620E+01]), NASA([1000.00, 4000.00], [ 1.06321040E+01, 4.60458250E-02, -1.54261590E-05, 2.10796000E-09, -8.63230100E-14, -4.72899250E+04, -1.30665650E+01]))) species(name='Hex3O2H2*O', atoms='O:3 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-5.91351080E+00, 1.35637070E-01, -1.84926220E-04, 1.38516790E-07, -4.00407280E-11, -4.51512410E+04, 6.09042620E+01]), NASA([1000.00, 4000.00], [ 1.06321040E+01, 4.60458250E-02, -1.54261590E-05, 2.10796000E-09, -8.63230100E-14, -4.72899250E+04, -1.30665650E+01]))) species(name='Hex4O2H2*O', atoms='O:3 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-8.26470430E+00, 1.48014530E-01, -2.06760710E-04, 1.55701270E-07, -4.51182430E-11, -4.78384320E+04, 7.10765220E+01]), NASA([1000.00, 5000.00], [ 9.54989680E+00, 4.96502070E-02, -1.85553550E-05, 3.12511710E-09, -1.97727600E-13, -5.00460560E+04, -8.09215170E+00]))) species(name='Hex5O2H2*O', atoms='O:3 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-6.28170740E+00, 1.34968000E-01, -1.77222720E-04, 1.28246550E-07, -3.61474550E-11, -4.83324500E+04, 6.25799890E+01]), NASA([1000.00, 4000.00], [ 1.17097580E+01, 4.49334020E-02, -1.50677200E-05, 2.07448080E-09, -8.72550450E-14, -5.10273060E+04, -1.97012460E+01]))) species(name='Hex2O2H3*O', atoms='O:3 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-1.56005610E+01, 1.93964770E-01, -3.06192360E-04, 2.45673170E-07, -7.37532820E-11, -4.48020610E+04, 1.02803900E+02]), NASA([1000.00, 4000.00], [ 6.54746030E+00, 5.38572540E-02, -1.87579570E-05, 2.53480800E-09, -8.98349800E-14, -4.66558940E+04, 8.83136160E+00]))) species(name='Hex4O2H3*O', atoms='O:3 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-1.56005610E+01, 1.93964770E-01, -3.06192360E-04, 2.45673170E-07, -7.37532820E-11, -4.48020560E+04, 1.02803900E+02]), NASA([1000.00, 4000.00], [ 6.54746030E+00, 5.38572540E-02, -1.87579570E-05, 2.53480800E-09, -8.98349800E-14, -4.66558890E+04, 8.83136160E+00]))) species(name='Hex1O2H4*O', atoms='O:3 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-1.28476440E+01, 1.79486560E-01, -2.81862910E-04, 2.27296920E-07, -6.85564240E-11, -4.37506080E+04, 9.11699120E+01]), NASA([1000.00, 4000.00], [ 6.62754570E+00, 5.25886900E-02, -1.80204260E-05, 2.40481670E-09, -8.41208950E-14, -4.51957900E+04, 9.46265650E+00]))) species(name='Hex2O2H4*O', atoms='O:3 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-1.72526000E+01, 2.10082580E-01, -3.49383470E-04, 2.88662350E-07, -8.81688800E-11, -4.50577110E+04, 1.09080650E+02]), NASA([1000.00, 4000.00], [ 4.51479610E+00, 5.66993530E-02, -1.98381670E-05, 2.65184680E-09, -8.78432560E-14, -4.60955080E+04, 2.06439540E+01]))) species(name='Hex1O2H', atoms='O:2 H:14 C:6', thermo=(NASA([300.00, 1000.00], [ 4.61701070E+00, 5.52849660E-02, 1.19095650E-05, -4.87011690E-08, 2.11402740E-11, -3.57545430E+04, 1.47720570E+01]), NASA([1000.00, 4000.00], [ 1.75246620E+01, 3.78607150E-02, -1.32635880E-05, 2.28728600E-09, -1.58427880E-13, -4.00463910E+04, -5.60514860E+01]))) species(name='Hex2O2H', atoms='O:2 H:14 C:6', thermo=(NASA([300.00, 1000.00], [ 4.61701070E+00, 5.52849660E-02, 1.19095650E-05, -4.87011690E-08, 2.11402740E-11, -3.57545430E+04, 1.47720570E+01]), NASA([1000.00, 4000.00], [ 1.75246620E+01, 3.78607150E-02, -1.32635880E-05, 2.28728600E-09, -1.58427880E-13, -4.00463910E+04, -5.60514860E+01]))) species(name='Hex3O2H', atoms='O:2 H:14 C:6', thermo=(NASA([300.00, 1000.00], [ 4.61701070E+00, 5.52849660E-02, 1.19095650E-05, -4.87011690E-08, 2.11402740E-11, -3.57545430E+04, 1.47720570E+01]), NASA([1000.00, 4000.00], [ 1.75246620E+01, 3.78607150E-02, -1.32635880E-05, 2.28728600E-09, -1.58427880E-13, -4.00463910E+04, -5.60514860E+01]))) species(name='C6H1131', atoms='H:11 C:6', thermo=(NASA([300.00, 1000.00], [ 5.23507080E+00, 2.69631690E-02, 4.66447860E-05, -7.27940980E-08, 2.78344460E-11, 1.32624550E+04, 7.24939720E+00]), NASA([1000.00, 5000.00], [ 1.49298230E+01, 2.57917370E-02, -8.00943220E-06, 1.24962520E-09, -7.83799130E-14, 9.44312570E+03, -4.89240740E+01]))) species(name='C6H1013', atoms='H:10 C:6', thermo=(NASA([300.00, 1000.00], [ 5.14177430E-01, 5.81698300E-02, -3.29422400E-05, 4.67352480E-09, 2.05448370E-12, 2.31385870E+03, 2.34772780E+01]), NASA([1000.00, 5000.00], [ 9.80848950E+00, 3.24599000E-02, -1.15783220E-05, 1.89823070E-09, -1.18522270E-13, -1.18369600E+02, -2.42292340E+01]))) species(name='Hex1O2H5j', atoms='O:2 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 4.63445070E+00, 5.92225240E-02, -6.75089770E-06, -3.03304500E-08, 1.53107700E-11, -1.23282210E+04, 1.53146330E+01]), NASA([1000.00, 4000.00], [ 1.88224070E+01, 3.20982310E-02, -1.05057570E-05, 1.80032150E-09, -1.28805760E-13, -1.66471890E+04, -6.05409380E+01]))) species(name='Hex1O2H5O2', atoms='O:4 H:13 C:6', thermo=(NASA([300.00, 1200.00], [-6.44011627E+00, 1.46837641E-01, -1.79779505E-04, 1.17081785E-07, -2.93940212E-11, -3.01466860E+04, 6.47173003E+01]), NASA([1200.00, 4000.00], [ 1.84362430E+01, 3.99507686E-02, -1.11482268E-05, 1.12647425E-09, -1.05218643E-14, -3.46832618E+04, -5.32504184E+01])), note='SDT18') species(name='Hex3O2H1j', atoms='O:2 H:13 C:6', thermo=(NASA([300.00, 1000.00], [ 4.63445070E+00, 5.92225240E-02, -6.75089770E-06, -3.03304500E-08, 1.53107700E-11, -1.23282210E+04, 1.53146330E+01]), NASA([1000.00, 4000.00], [ 1.88224070E+01, 3.20982310E-02, -1.05057570E-05, 1.80032150E-09, -1.28805760E-13, -1.66471890E+04, -6.05409380E+01]))) species(name='Hex3O2H1O2', atoms='O:4 H:13 C:6', thermo=(NASA([300.00, 1200.00], [-6.44011627E+00, 1.46837641E-01, -1.79779505E-04, 1.17081785E-07, -2.93940212E-11, -3.01466860E+04, 6.47173003E+01]), NASA([1200.00, 4000.00], [ 1.84362430E+01, 3.99507686E-02, -1.11482268E-05, 1.12647425E-09, -1.05218643E-14, -3.46832618E+04, -5.32504184E+01])), note='SDT18') species(name='Hex1O2H3*O', atoms='O:3 H:12 C:6', thermo=(NASA([300.00, 1000.00], [-1.29946550E+01, 1.80463450E-01, -2.84100230E-04, 2.29395420E-07, -6.92406840E-11, -4.37054690E+04, 9.17985170E+01]), NASA([1000.00, 4000.00], [ 6.51655960E+00, 5.27734320E-02, -1.80974620E-05, 2.41508120E-09, -8.43105980E-14, -4.51254540E+04, 1.00794730E+01]))) species(name='C6H12CO', atoms='O:1 H:12 C:7', thermo=(NASA([300.00, 1000.00], [ 6.75797880E+00, 1.54892490E-02, 8.33101980E-05, -1.09052180E-07, 3.98439870E-11, -1.60904700E+04, -9.03896950E+00]), NASA([1000.00, 5000.00], [ 1.62467910E+01, 2.69427990E-02, -7.98332360E-06, 1.21896010E-09, -7.59988860E-14, -2.04586720E+04, -6.71692000E+01]))) species(name='C6ald4OxO', atoms='O:2 H:10 C:6', thermo=(NASA([300.00, 1000.00], [-2.15340970E+01, 2.23953700E-01, -4.04777220E-04, 3.50202410E-07, -1.10158190E-10, -4.10680820E+04, 1.24933920E+02]), NASA([1000.00, 5000.00], [-6.16805370E+00, 6.80734930E-02, -2.93328410E-05, 5.49011720E-09, -3.76105040E-13, -3.94204890E+04, 7.44056550E+01]))) species(name='C6ald3OxO', atoms='O:2 H:10 C:6', thermo=(NASA([300.00, 1000.00], [-2.09584750E+01, 2.07949110E-01, -3.59099510E-04, 3.04949650E-07, -9.51147080E-11, -4.24985970E+04, 1.25641610E+02]), NASA([1000.00, 5000.00], [-5.66339050E+00, 6.73212790E-02, -2.89865150E-05, 5.42683050E-09, -3.72128580E-13, -4.15852390E+04, 7.17135400E+01]))) species(name='etCOetCO', atoms='O:2 H:9 C:6', thermo=(NASA([300.00, 1000.00], [-2.15340970E+01, 2.23953700E-01, -4.04777220E-04, 3.50202410E-07, -1.10158190E-10, -4.10680820E+04, 1.24933920E+02]), NASA([1000.00, 5000.00], [-6.16805370E+00, 6.80734930E-02, -2.93328410E-05, 5.49011720E-09, -3.76105040E-13, -3.94204890E+04, 7.44056550E+01]))) species(name='prCOmeCO', atoms='O:2 H:9 C:6', thermo=(NASA([300.00, 1000.00], [-2.09584750E+01, 2.07949110E-01, -3.59099510E-04, 3.04949650E-07, -9.51147080E-11, -4.24985970E+04, 1.25641610E+02]), NASA([1000.00, 5000.00], [-5.66339050E+00, 6.73212790E-02, -2.89865150E-05, 5.42683050E-09, -3.72128580E-13, -4.15852390E+04, 7.17135400E+01]))) species(name='C4H9COCHO', atoms='O:2 H:10 C:6', thermo=(NASA([300.00, 1000.00], [ 6.03423910E+00, 3.49107510E-02, 3.51260030E-05, -6.48583400E-08, 2.56769120E-11, -4.52148290E+04, 1.22574190E+00]), NASA([1000.00, 5000.00], [ 1.69912670E+01, 2.78108160E-02, -9.31636160E-06, 1.49808140E-09, -9.42375290E-14, -4.92426440E+04, -6.08176290E+01]))) species(name='C4H9COCO', atoms='O:2 H:9 C:6', thermo=(NASA([300.00, 1000.00], [ 6.81154510E+00, 2.54926030E-02, 5.24626790E-05, -8.02145490E-08, 3.06344100E-11, -2.75555760E+04, -2.63789220E+00]), NASA([1000.00, 5000.00], [ 1.75794800E+01, 2.38931320E-02, -7.34651720E-06, 1.13051720E-09, -6.99241910E-14, -3.17827760E+04, -6.49550200E+01]))) species(name='prCOCH3-1O', atoms='O:2 H:9 C:5', thermo=(NASA([300.00, 1000.00], [-3.02498780E+00, 8.32083130E-02, -8.84511290E-05, 5.46132620E-08, -1.36389910E-11, -2.57549440E+04, 4.55966380E+01]), NASA([1000.00, 5000.00], [ 9.27095080E+00, 3.27841190E-02, -1.09541780E-05, 1.70818820E-09, -1.02612610E-13, -2.81521100E+04, -1.34140480E+01]))) species(name='NC4H9COCH2', atoms='O:1 H:11 C:6', thermo=(NASA([300.00, 1580.00], [ 8.78845136E-01, 6.77816810E-02, -4.51979981E-05, 1.56560764E-08, -2.25492105E-12, -1.52052135E+04, 2.55665331E+01]), NASA([1580.00, 5000.00], [ 1.98568218E+01, 2.52417446E-02, -8.72578563E-06, 1.36433909E-09, -7.95464949E-14, -2.20620904E+04, -7.71200834E+01])), note='SDT18') species(name='iC4H9', atoms='H:9 C:4', thermo=(NASA([200.00, 1000.00], [ 9.73152430E-01, 3.67879660E-02, 1.39172510E-06, -2.59679470E-08, 1.21693370E-11, 5.21234800E+03, 2.04532450E+01]), NASA([1000.00, 6000.00], [ 1.08323520E+01, 1.94274320E-02, -5.68186830E-06, 8.24045570E-10, -4.77267220E-14, 2.13669500E+03, -3.26307590E+01]))) species(name='iC4H7', atoms='H:7 C:4', thermo=(NASA([300.00, 1000.00], [ 5.72637690E+00, 4.02708060E-03, 5.77701200E-05, -7.08120120E-08, 2.52932070E-11, 1.17922920E+04, 9.52898340E-02]), NASA([1000.00, 5000.00], [ 1.01664690E+01, 1.60492940E-02, -4.93707050E-06, 7.75361200E-10, -4.92814560E-14, 9.41514450E+03, -2.87712310E+01]))) species(name='tC4H9', atoms='H:9 C:4', thermo=(NASA([200.00, 1000.00], [ 6.45910754E+00, -1.02015930E-02, 1.06310577E-04, -1.25717030E-07, 4.75543216E-11, 4.43420391E+03, 1.30648608E+00]), NASA([1000.00, 6000.00], [ 6.72557390E+00, 2.53649194E-02, -9.05306262E-06, 1.45474620E-09, -8.67934112E-14, 2.57430692E+03, -8.89920414E+00]))) species(name='iC3H7CO', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1000.00], [-2.86198290E+00, 5.97292670E-02, -5.87179670E-05, 3.31603040E-08, -7.42800280E-12, -9.21661520E+03, 4.16128440E+01]), NASA([1000.00, 3000.00], [ 8.28457640E+00, 1.86664180E-02, -2.40877700E-06, -8.55767600E-10, 1.95167970E-13, -1.16220960E+04, -1.30437080E+01]))) species(name='HO2iC4H7iO', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1000.00], [-5.91933330E+00, 1.00963110E-01, -1.31805930E-04, 9.34866610E-08, -2.58567260E-11, -3.67428120E+04, 5.99091980E+01]), NASA([1000.00, 4000.00], [ 8.76657740E+00, 3.11042760E-02, -1.03448750E-05, 1.39742770E-09, -5.56185840E-14, -3.91242340E+04, -8.16303180E+00]))) species(name='tC3H6CHO', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1000.00], [-2.54287500E+00, 5.99768060E-02, -6.00870410E-05, 3.51559570E-08, -8.23548970E-12, -7.14479400E+03, 3.76905630E+01]), NASA([1000.00, 3000.00], [ 8.19967930E+00, 1.93005860E-02, -2.51370580E-06, -9.32269590E-10, 2.13067510E-13, -9.40800480E+03, -1.47095510E+01]))) species(name='iC3H5CO', atoms='O:1 H:5 C:4', thermo=(NASA([300.00, 1590.00], [ 1.53123703E+00, 4.10708301E-02, -3.27974961E-05, 1.35493548E-08, -2.26862031E-12, 2.79332409E+03, 1.85007134E+01]), NASA([1590.00, 5000.00], [ 1.31992428E+01, 1.16682105E-02, -4.01586060E-06, 6.26125642E-10, -3.64354918E-14, -1.04447018E+03, -4.33920177E+01])), note='SDT18') species(name='isOpy', atoms='H:7 C:5', thermo=(NASA([300.00, 1000.00], [ 6.03083800E+00, 1.30996900E-02, 4.33350100E-05, -6.31772200E-08, 2.52081200E-11, 3.54153700E+04, 1.48292800E+00]), NASA([1000.00, 5000.00], [ 1.08345600E+01, 2.01440300E-02, -7.80640300E-06, 1.42206300E-09, -9.78214900E-14, 3.30479800E+04, -2.83802400E+01]))) species(name='but3m1dt', atoms='H:9 C:5', thermo=(NASA([300.00, 1000.00], [ 6.30131440E+00, 1.74311500E-02, 4.18352250E-05, -5.78148940E-08, 2.10944900E-11, 7.11769000E+03, -2.29689210E+00]), NASA([1000.00, 4000.00], [ 1.04526320E+01, 2.61953150E-02, -9.36517880E-06, 1.68814580E-09, -1.23629570E-13, 5.01895450E+03, -2.86669610E+01]))) species(name='tC4H8iO2H', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 3.59270530E+00, 4.55854690E-02, -1.87617980E-05, -6.61231990E-09, 5.78140810E-12, -8.00820510E+03, 1.41235030E+01]), NASA([1000.00, 4000.00], [ 1.34542530E+01, 2.18571130E-02, -6.74601620E-06, 1.09499430E-09, -7.48792990E-14, -1.07664060E+04, -3.73822240E+01]))) species(name='HO2tC4H7iO', atoms='O:3 H:8 C:4', thermo=(NASA([300.00, 1000.00], [-5.91933330E+00, 1.00963110E-01, -1.31805930E-04, 9.34866610E-08, -2.58567260E-11, -3.67428120E+04, 5.99091980E+01]), NASA([1000.00, 4000.00], [ 8.76657740E+00, 3.11042760E-02, -1.03448750E-05, 1.39742770E-09, -5.56185840E-14, -3.91242340E+04, -8.16303180E+00]))) species(name='iC4H8O', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1590.00], [-2.80995577E+00, 6.14299641E-02, -4.83832523E-05, 1.97636453E-08, -3.27614992E-12, -1.73456075E+04, 3.55300434E+01]), NASA([1590.00, 5000.00], [ 1.44619352E+01, 1.80570762E-02, -6.18048597E-06, 9.60025583E-10, -5.57196165E-14, -2.30300608E+04, -5.61238680E+01])), note='SDT18') species(name='iC4H8OH', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 3.55656310E+00, 3.21237110E-02, 5.48174350E-06, -2.50270320E-08, 1.09227440E-11, -1.54715760E+04, 1.25826900E+01]), NASA([1000.00, 5000.00], [ 1.04795950E+01, 2.23369990E-02, -6.69631220E-06, 9.97087220E-10, -5.96391040E-14, -1.77514530E+04, -2.52932890E+01]))) species(name='iC4H7O', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1000.00], [-2.47176390E+01, 2.04393580E-01, -3.80233350E-04, 3.28112490E-07, -1.02458750E-10, 1.08159210E+04, 1.33637120E+02]), NASA([1000.00, 5000.00], [-6.88184980E+00, 4.86679400E-02, -2.00711720E-05, 3.62188970E-09, -2.40480860E-13, 1.14678880E+04, 6.86853710E+01]))) species(name='iC4H6OH', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1590.00], [ 9.93807059E-01, 4.60481055E-02, -3.27175935E-05, 1.20425178E-08, -1.81846171E-12, -3.16394516E+03, 2.23473576E+01]), NASA([1590.00, 5000.00], [ 1.40306199E+01, 1.55324359E-02, -5.32789306E-06, 8.28858587E-10, -4.81600363E-14, -7.69899175E+03, -4.76589292E+01])), note='SDT18') species(name='iC4H7OH', atoms='O:1 H:8 C:4', thermo=(NASA([300.00, 1580.00], [ 1.74481152E+00, 4.23802987E-02, -2.42681158E-05, 6.51610849E-09, -6.03401852E-13, -2.14572301E+04, 1.97186219E+01]), NASA([1580.00, 5000.00], [ 1.35038225E+01, 1.78654486E-02, -5.99342339E-06, 9.18798148E-10, -5.28496432E-14, -2.58276446E+04, -4.44642025E+01])), note='SDT18') species(name='iC4H9O2H', atoms='O:2 H:10 C:4', thermo=(NASA([300.00, 1590.00], [ 1.52828773E+00, 5.78283791E-02, -3.71118510E-05, 1.18719883E-08, -1.50573987E-12, -2.93438683E+04, 2.21712166E+01]), NASA([1590.00, 5000.00], [ 1.80632028E+01, 2.14961515E-02, -7.39514323E-06, 1.15258704E-09, -6.70521019E-14, -3.53221724E+04, -6.74468121E+01])), note='SDT18') species(name='iC4H9O', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1590.00], [-6.25406368E-01, 5.40604927E-02, -3.58236775E-05, 1.21396587E-08, -1.67008276E-12, -1.01465085E+04, 3.00960310E+01]), NASA([1590.00, 5000.00], [ 1.44404176E+01, 2.00245089E-02, -6.82167334E-06, 1.05628945E-09, -6.11727111E-14, -1.54983072E+04, -5.12245217E+01])), note='SDT18') species(name='iC4H8tO2H', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1590.00], [ 1.52828773E+00, 5.78283791E-02, -3.71118510E-05, 1.18719883E-08, -1.50573987E-12, -2.93438683E+04, 2.21712166E+01]), NASA([1590.00, 5000.00], [ 1.80632028E+01, 2.14961515E-02, -7.39514323E-06, 1.15258704E-09, -6.70521019E-14, -3.53221724E+04, -6.74468121E+01])), note='SDT18') species(name='C6H5', atoms='H:5 C:6', thermo=(NASA([300.00, 1000.00], [ 1.14355670E-01, 3.62732400E-02, 1.15828560E-06, -2.19696400E-08, 8.46355600E-12, 3.83605400E+04, 2.38011700E+01]), NASA([1000.00, 5000.00], [ 1.57758870E+01, 9.65110900E-03, -9.42941600E-07, -5.46911100E-10, 1.02652160E-13, 3.30269800E+04, -6.17628000E+01]))) species(name='MC6H6', atoms='H:6 C:6', thermo=(NASA([300.00, 1200.00], [-9.71879042E+00, 1.09045002E-01, -1.36262472E-04, 8.39869942E-08, -2.00875794E-11, 3.95330531E+04, 6.42134059E+01]), NASA([1200.00, 5000.00], [ 1.55148417E+01, 1.68682615E-02, -6.39406816E-06, 1.16334563E-09, -8.02393529E-14, 3.37945938E+04, -6.02535301E+01])), note='SDT18') species(name='C6H7C', atoms='H:7 C:6', thermo=(NASA([300.00, 1200.00], [-4.67009107E+00, 8.21219449E-02, -8.38643380E-05, 4.45782029E-08, -9.53417811E-12, 2.67054003E+04, 4.10679718E+01]), NASA([1200.00, 5000.00], [ 1.42077685E+01, 2.11555222E-02, -7.99616017E-06, 1.44587174E-09, -9.92147524E-14, 2.19120817E+04, -5.42897457E+01])), note='SDT18') species(name='HEX1245', atoms='H:6 C:6', thermo=(NASA([200.00, 1000.00], [ 3.10289191E+00, 2.90180407E-02, 1.88556724E-05, -4.87757671E-08, 2.28149663E-11, 4.53592635E+04, 1.45726287E+01]), NASA([1000.00, 6000.00], [ 1.18041233E+01, 1.90294928E-02, -6.86057265E-06, 1.10920501E-09, -6.64442984E-14, 4.23294268E+04, -3.35946492E+01]))) species(name='FULVENE', atoms='H:6 C:6', thermo=(NASA([200.00, 1000.00], [ 1.25853571E-01, 3.04056534E-02, 4.01806332E-05, -8.27651456E-08, 3.77645005E-11, 2.68838408E+04, 2.44628931E+01]), NASA([1000.00, 6000.00], [ 1.19233607E+01, 1.98993861E-02, -7.21223888E-06, 1.17141499E-09, -7.04278845E-14, 2.27199368E+04, -4.13488172E+01]))) species(name='C6H5O', atoms='O:1 H:5 C:6', thermo=(NASA([300.00, 1000.00], [ 1.10749650E+00, 3.95694500E-02, 8.49729500E-07, -2.43631100E-08, 9.65065900E-12, 3.15967200E+03, 1.97349600E+01]), NASA([1000.00, 4000.00], [ 1.82263800E+01, 1.00398510E-02, -9.91566800E-07, -5.67280400E-10, 1.06837160E-13, -2.62084600E+03, -7.36139000E+01]))) species(name='C5H5', atoms='H:5 C:5', thermo=(NASA([200.00, 1000.00], [-9.59028490E-01, 3.13967770E-02, 2.67240500E-05, -6.89421830E-08, 3.33019830E-11, 3.07794410E+04, 2.90727800E+01]), NASA([1000.00, 6000.00], [ 1.08440720E+01, 1.53928310E-02, -5.56304220E-06, 9.01894400E-10, -5.41566190E-14, 2.69508860E+04, -3.52549830E+01]))) species(name='C6H615', atoms='H:6 C:6', thermo=(NASA([200.00, 1000.00], [ 1.05462594E+00, 5.30359803E-02, -4.42294933E-05, 1.60203849E-08, -7.28253865E-13, 4.78609473E+04, 2.05280769E+01]), NASA([1000.00, 6000.00], [ 1.27627347E+01, 1.77516318E-02, -6.31267704E-06, 1.01181415E-09, -6.02595474E-14, 4.47746179E+04, -3.91868742E+01]))) species(name='C6H5OH', atoms='O:1 H:6 C:6', thermo=(NASA([300.00, 1000.00], [ 1.39145560E+00, 3.93195700E-02, 1.77709600E-06, -2.27767300E-08, 8.30965900E-12, -1.47218090E+04, 1.91781300E+01]), NASA([1000.00, 4000.00], [ 1.82163200E+01, 1.14242690E-02, -1.09668430E-06, -6.42744200E-10, 1.19889300E-13, -2.05366400E+04, -7.30423300E+01]))) species(name='CyC5H9', atoms='H:9 C:5', thermo=(NASA([300.00, 1000.00], [-1.18843740E+00, 3.03611690E-02, 4.12982260E-05, -6.89198580E-08, 2.66473730E-11, 8.93460120E+03, 3.38882220E+01]), NASA([1000.00, 4000.00], [ 8.28442240E+00, 2.87426490E-02, -1.06833750E-05, 2.00746320E-09, -1.52687710E-13, 5.22638330E+03, -2.08810810E+01]))) species(name='CyC5H7', atoms='H:7 C:5', thermo=(NASA([300.00, 1000.00], [ 1.38932470E+00, 1.49847220E-02, 5.48871780E-05, -7.43554580E-08, 2.72514950E-11, 1.62852380E+04, 2.11860290E+01]), NASA([1000.00, 4000.00], [ 7.44097070E+00, 2.42190020E-02, -9.12553800E-06, 1.76055030E-09, -1.37722610E-13, 1.34028650E+04, -1.63698810E+01]))) species(name='lC5H5', atoms='H:5 C:5', thermo=(NASA([300.00, 1000.00], [ 1.52014600E+01, 6.15868100E-03, 3.14419900E-06, -4.29671600E-09, 1.53862700E-12, 4.40095300E+04, -5.17205900E+01]), NASA([1000.00, 5000.00], [ 1.49620500E+01, 8.19137100E-03, -1.61159000E-06, 2.17167100E-10, -1.27456100E-14, 4.39996700E+04, -5.08383500E+01]))) species(name='C2O', atoms='O:1 C:2', thermo=(NASA([298.00, 1000.00], [ 3.45702968E+00, 7.88434514E-03, -8.17514991E-06, 5.03802973E-09, -1.41080959E-12, 4.45511242E+04, 6.40597407E+00]), NASA([1000.00, 3000.00], [ 4.58837229E+00, 3.86436338E-03, -2.17692018E-06, 5.76318726E-10, -5.86891638E-14, 4.42753663E+04, 7.61009972E-01]))) species(name='but2m1d3', atoms='H:9 C:5', thermo=(NASA([300.00, 1000.00], [ 4.69922800E-01, 4.89748200E-02, -2.18768100E-05, -5.28411000E-09, 5.91038800E-12, 9.98711400E+03, 2.30985300E+01]), NASA([1000.00, 5000.00], [ 1.10814700E+01, 2.45620600E-02, -8.91954900E-06, 1.57695000E-09, -1.06728200E-13, 6.75100900E+03, -3.30520900E+01]))) species(name='tC5H11', atoms='H:11 C:5', thermo=(NASA([300.00, 1000.00], [ 6.27034700E+00, 1.52432890E-02, 5.99790970E-05, -7.89437760E-08, 2.86864390E-11, -1.41916720E+03, -3.12798870E-01]), NASA([1000.00, 5000.00], [ 1.23689700E+01, 2.57123310E-02, -8.01976550E-06, 1.25233190E-09, -7.84717390E-14, -4.38206840E+03, -3.84510120E+01]))) species(name='C4H91O2', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 3.27972440E+00, 3.83581470E-02, 8.55477500E-06, -3.56537750E-08, 1.57393410E-11, -1.15751390E+04, 1.58168660E+01]), NASA([1000.00, 5000.00], [ 1.40438790E+01, 2.18634690E-02, -6.54612060E-06, 9.75430230E-10, -5.84462270E-14, -1.50560670E+04, -4.27544440E+01]))) species(name='C4H81OOH2j', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 3.63606770E+00, 4.51348270E-02, -1.51969160E-05, -1.15591870E-08, 7.72008600E-12, -5.81122360E+03, 1.60032310E+01]), NASA([1000.00, 5000.00], [ 1.45493660E+01, 2.01644490E-02, -5.76557310E-06, 8.36067250E-10, -4.94313710E-14, -8.92802410E+03, -4.13178290E+01]))) species(name='C4H81OOH3j', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 4.35901980E+00, 4.00156990E-02, -4.26832540E-06, -2.08499680E-08, 1.05329930E-11, -5.89524600E+03, 1.30015330E+01]), NASA([1000.00, 5000.00], [ 1.44075490E+01, 2.04532290E-02, -5.87209160E-06, 8.50856690E-10, -5.01255110E-14, -8.93653430E+03, -4.06347250E+01]))) species(name='C4H81OOH4j', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 3.63676820E+00, 4.41532000E-02, -1.01828460E-05, -1.73595180E-08, 9.78516940E-12, -4.77105110E+03, 1.60369300E+01]), NASA([1000.00, 5000.00], [ 1.49427070E+01, 2.00702110E-02, -5.76951280E-06, 8.39026930E-10, -4.96587630E-14, -8.08927730E+03, -4.37928830E+01]))) species(name='but1OOH2O2', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1000.00], [-4.29945930E+00, 1.11365470E-01, -1.43700740E-04, 9.82001390E-08, -2.60454250E-11, -2.24643070E+04, 5.21024380E+01]), NASA([1000.00, 5000.00], [ 1.47236980E+01, 2.83194190E-02, -8.70153020E-06, 1.24723840E-09, -6.88435420E-14, -2.59212670E+04, -3.79349440E+01]))) species(name='but1OOH3O2', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1000.00], [-4.24715650E+00, 1.11017630E-01, -1.42917550E-04, 9.74808720E-08, -2.58160320E-11, -2.27427220E+04, 5.18803260E+01]), NASA([1000.00, 5000.00], [ 1.47402990E+01, 2.83088290E-02, -8.71587460E-06, 1.25410960E-09, -6.95963980E-14, -2.62022640E+04, -3.80334240E+01]))) species(name='but1OOH4O2', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 3.23815320E+00, 6.02249670E-02, -2.99606790E-05, -5.62332920E-09, 7.14576940E-12, -2.21197140E+04, 2.14541560E+01]), NASA([1000.00, 5000.00], [ 1.83094130E+01, 2.22079060E-02, -6.33705440E-06, 8.95565730E-10, -5.09488270E-14, -2.62473650E+04, -5.68229550E+01]))) species(name='C4H91O2H', atoms='O:2 H:10 C:4', thermo=(NASA([300.00, 1000.00], [ 3.56584340E+00, 4.15392550E-02, 2.69920800E-06, -2.92315150E-08, 1.33253280E-11, -2.91746270E+04, 1.56956610E+01]), NASA([1000.00, 5000.00], [ 1.31990840E+01, 2.60489530E-02, -8.62933050E-06, 1.36350410E-09, -8.40920830E-14, -3.22534080E+04, -3.65398210E+01]))) species(name='pC4H9O', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 1.94741670E+00, 3.38875260E-02, 1.33630050E-05, -3.70839750E-08, 1.56026690E-11, -1.06681710E+04, 2.04048450E+01]), NASA([1000.00, 5000.00], [ 1.07803290E+01, 2.30577560E-02, -7.14515980E-06, 1.09001500E-09, -6.62983190E-14, -1.36598470E+04, -2.83343220E+01]))) species(name='C4H92O2', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1000.00], [-3.73711620E+00, 8.60751510E-02, -9.74509510E-05, 6.10245100E-08, -1.51527900E-11, -1.22592730E+04, 4.49273930E+01]), NASA([1000.00, 5000.00], [ 1.07448280E+01, 2.75524830E-02, -8.77461250E-06, 1.31205920E-09, -7.59538860E-14, -1.51259170E+04, -2.47908920E+01]))) species(name='C4H82OOH1j', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1000.00], [-3.30287810E+00, 9.13385280E-02, -1.14943310E-04, 7.81160910E-08, -2.06963540E-11, -5.90192570E+03, 4.48185100E+01]), NASA([1000.00, 5000.00], [ 1.17967540E+01, 2.54056880E-02, -7.74259020E-06, 1.11463160E-09, -6.24116110E-14, -8.64513670E+03, -2.66449100E+01]))) species(name='C4H82OOH3j', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1000.00], [-2.56584370E+00, 8.71091010E-02, -1.08815040E-04, 7.44201960E-08, -1.98818800E-11, -6.67856300E+03, 4.17184960E+01]), NASA([1000.00, 5000.00], [ 1.12663780E+01, 2.57940550E-02, -7.86323000E-06, 1.13283190E-09, -6.34991410E-14, -9.14569950E+03, -2.35174400E+01]))) species(name='C4H82OOH4j', atoms='O:2 H:9 C:4', thermo=(NASA([300.00, 1000.00], [-3.22340270E+00, 9.08210780E-02, -1.13761330E-04, 7.70062960E-08, -2.03337990E-11, -5.57931010E+03, 4.44765430E+01]), NASA([1000.00, 5000.00], [ 1.18635770E+01, 2.52878480E-02, -7.68352290E-06, 1.10244390E-09, -6.15083180E-14, -8.33744050E+03, -2.70130860E+01]))) species(name='but2OOH1O2', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1000.00], [-4.29827230E+00, 1.11353270E-01, -1.43668800E-04, 9.81688470E-08, -2.60350060E-11, -2.24644190E+04, 5.20977960E+01]), NASA([1000.00, 5000.00], [ 1.47251000E+01, 2.83169660E-02, -8.70010980E-06, 1.24690480E-09, -6.88161280E-14, -2.59219530E+04, -3.79432730E+01]))) species(name='but2OOH3O2', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1398.00], [-5.39580800E+00, 1.15649580E-01, -1.40989340E-04, 8.52027030E-08, -1.90387480E-11, -2.44466610E+04, 5.71838950E+01]), NASA([1398.00, 5000.00], [ 3.50839960E+00, 4.50376550E-02, -1.67974320E-05, 2.88513210E-09, -1.88330970E-13, -2.25256830E+04, 2.70176100E+01]))) species(name='but2OOH4O2', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1395.00], [-3.71237740E+00, 1.04091130E-01, -1.19463370E-04, 6.93618660E-08, -1.51022710E-11, -2.27410380E+04, 5.00816510E+01]), NASA([1395.00, 5000.00], [ 8.84847970E+00, 3.64383860E-02, -1.27013280E-05, 2.08387760E-09, -1.31896250E-13, -2.31672990E+04, -3.66562480E+00]))) species(name='C4H92O2H', atoms='O:2 H:10 C:4', thermo=(NASA([300.00, 1000.00], [-3.78855160E+00, 9.15331830E-02, -1.08645700E-04, 7.26155940E-08, -1.93226150E-11, -2.98129600E+04, 4.62435820E+01]), NASA([1000.00, 5000.00], [ 9.29336720E+00, 3.30840090E-02, -1.17896920E-05, 1.92342130E-09, -1.19197120E-13, -3.21232690E+04, -1.53387390E+01]))) species(name='sC4H9O', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 5.46216270E+00, 1.41106530E-02, 5.68432310E-05, -7.72320500E-08, 2.85547930E-11, -1.25501960E+04, 4.39521800E+00]), NASA([1000.00, 5000.00], [ 1.31494370E+01, 1.96614450E-02, -5.93278810E-06, 9.18517880E-10, -5.78205380E-14, -1.59026450E+04, -4.17664090E+01]))) species(name='aCetOO2', atoms='O:3 H:5 C:3', thermo=(NASA([300.00, 1000.00], [ 5.59755330E+00, 2.09314060E-02, 1.48495600E-05, -3.17346020E-08, 1.29956770E-11, -2.16721140E+04, 5.61479770E+00]), NASA([1000.00, 5000.00], [ 1.23837190E+01, 1.36027650E-02, -3.88151000E-06, 5.68799080E-10, -3.41786850E-14, -2.40201480E+04, -3.20785340E+01]))) species(name='aCetOO', atoms='O:2 H:5 C:3', thermo=(NASA([300.00, 1499.00], [ 1.09369820E+00, 3.68938410E-02, -2.61148770E-05, 9.57752250E-09, -1.35574790E-12, -2.06457310E+04, 2.38676480E+01]), NASA([1499.00, 5000.00], [ 1.22525960E+01, 1.00112680E-02, -2.11063920E-06, 1.89944980E-10, -4.93266460E-15, -2.43163480E+04, -3.55693390E+01]))) species(name='C3H6CHO-4O', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1000.00], [-3.54576040E+00, 7.87166730E-02, -9.86887190E-05, 6.90644070E-08, -1.89103850E-11, -1.87997640E+04, 4.59732690E+01]), NASA([1000.00, 4000.00], [ 7.97817610E+00, 2.52627590E-02, -7.47059370E-06, 8.94155530E-10, -2.82797430E-14, -2.07366420E+04, -7.78352100E+00]))) species(name='C5H7', atoms='H:7 C:5', thermo=(NASA([300.00, 1200.00], [-6.56274283E-02, 4.55165381E-02, -1.81194826E-05, -6.04188091E-09, 4.37182357E-12, 2.48096977E+04, 2.51092843E+01]), NASA([1200.00, 5000.00], [ 1.25793264E+01, 1.98753095E-02, -8.17854317E-06, 1.53838655E-09, -1.07890180E-13, 2.06712383E+04, -4.29763621E+01])), note='SDT18') species(name='NC3H7', atoms='H:7 C:3', thermo=(NASA([200.00, 1000.00], [ 4.08211458E+00, 5.23240341E-03, 5.13554466E-05, -6.99343598E-08, 2.81819493E-11, 1.04074558E+04, 8.39534919E+00]), NASA([1000.00, 6000.00], [ 6.49636579E+00, 1.77337992E-02, -6.24898046E-06, 9.95389495E-10, -5.90199770E-14, 8.85973885E+03, -8.56389710E+00]))) species(name='CH', atoms='H:1 C:1', thermo=(NASA([300.00, 1200.00], [ 3.26792418E+00, 1.59419482E-03, -4.00005894E-06, 4.65422902E-09, -1.60466410E-12, 7.04456299E+04, 3.04728132E+00]), NASA([1200.00, 5000.00], [ 2.19618889E+00, 2.34043255E-03, -7.05849531E-07, 9.00867700E-11, -3.86054553E-15, 7.08663455E+04, 9.17774016E+00])), note='SDT18') species(name='C2H', atoms='H:1 C:2', thermo=(NASA([200.00, 1000.00], [ 2.90180321E+00, 1.32859725E-02, -2.80508233E-05, 2.89300812E-08, -1.07446930E-11, 6.71171170E+04, 6.17234595E+00]), NASA([1000.00, 6000.00], [ 3.66459586E+00, 3.82189487E-03, -1.36509398E-06, 2.13253692E-10, -1.23098939E-14, 6.72238503E+04, 3.91355399E+00]))) species(name='CH3COCH2', atoms='O:1 H:5 C:3', thermo=(NASA([200.00, 1000.00], [ 4.70187196E+00, 5.51653762E-03, 4.27505858E-05, -5.94680816E-08, 2.40685378E-11, -5.92845491E+03, 7.12932590E+00]), NASA([1000.00, 6000.00], [ 7.54410697E+00, 1.43443222E-02, -5.08381081E-06, 8.13200521E-10, -4.83673315E-14, -7.48672286E+03, -1.14792587E+01]))) species(name='CH2OH', atoms='O:1 H:3 C:1', thermo=(NASA([250.00, 750.00], [ 4.61197920E+00, -3.12037600E-03, 3.55316800E-05, -4.93793980E-08, 2.20272470E-11, -3.60407340E+03, 2.83513990E+00]), NASA([750.00, 3000.00], [ 3.74691030E+00, 8.86461210E-03, -4.25807220E-06, 1.00880400E-09, -9.45015610E-14, -3.66648240E+03, 5.42810950E+00]))) species(name='HCCO', atoms='O:1 H:1 C:2', thermo=(NASA([200.00, 1000.00], [ 2.33501180E+00, 1.70100830E-02, -2.20188670E-05, 1.54064470E-08, -4.34550970E-12, 2.00502990E+04, 1.19767290E+01]), NASA([1000.00, 6000.00], [ 5.84690060E+00, 3.64059600E-03, -1.29590070E-06, 2.07969190E-10, -1.24000220E-14, 1.92484960E+04, -5.29165330E+00]))) species(name='C4H711', atoms='H:7 C:4', thermo=(NASA([300.00, 1000.00], [ 1.86889630E+00, 2.85152240E-02, 9.71310230E-07, -1.83366550E-08, 8.46758580E-12, 2.70134710E+04, 1.82307590E+01]), NASA([1000.00, 5000.00], [ 8.29623160E+00, 1.77462800E-02, -5.28587080E-06, 7.75196990E-10, -4.54765430E-14, 2.49809840E+04, -1.65125180E+01]))) species(name='pC2H4OH', atoms='O:1 H:5 C:2', thermo=(NASA([200.00, 1000.00], [ 4.47893092E+00, 7.59782301E-03, 2.81794908E-05, -4.26953487E-08, 1.78878934E-11, -4.71446256E+03, 6.38921206E+00]), NASA([1000.00, 6000.00], [ 7.02824536E+00, 1.20037746E-02, -4.21306455E-06, 6.69471213E-10, -3.96371893E-14, -5.92493321E+03, -9.40355948E+00]))) species(name='CH2CHO', atoms='O:1 H:3 C:2', thermo=(NASA([300.00, 1580.00], [ 1.70734488E+00, 1.92865533E-02, -1.19882627E-05, 3.56307224E-09, -4.01326855E-13, 3.02998466E+02, 1.54216902E+01]), NASA([1580.00, 5000.00], [ 7.59489106E+00, 6.87919874E-03, -2.41190949E-06, 3.80732634E-10, -2.23471866E-14, -1.89140814E+03, -1.66971366E+01])), note='SDT18') species(name='iC3H7', atoms='H:7 C:3', thermo=(NASA([200.00, 1000.00], [ 5.47421257E+00, -8.42536682E-03, 8.04607759E-05, -9.49287824E-08, 3.59830971E-11, 9.04939013E+03, 3.40542323E+00]), NASA([1000.00, 6000.00], [ 5.30597255E+00, 1.89854588E-02, -6.74315384E-06, 1.07993730E-09, -6.42785036E-14, 7.78748910E+03, -2.23233935E+00]))) 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]))) species(name='C2H5O2', atoms='O:2 H:5 C:2', thermo=(NASA([200.00, 1000.00], [ 4.50099327E+00, 6.87965342E-03, 4.74143971E-05, -6.92287127E-08, 2.87395324E-11, -5.39547911E+03, 7.91490068E+00]), NASA([1000.00, 6000.00], [ 8.88872432E+00, 1.35833179E-02, -4.91116949E-06, 7.92343362E-10, -4.73525704E-14, -7.44107388E+03, -1.90789836E+01]))) species(name='CH3O2H', atoms='O:2 H:4 C:1', thermo=(NASA([300.00, 1000.00], [ 4.62595440E+00, 7.81505970E-03, 1.63227880E-05, -2.35957110E-08, 8.75046470E-12, -1.80728050E+04, 4.69561490E+00]), NASA([1000.00, 5000.00], [ 6.82885900E+00, 9.99231370E-03, -3.42640130E-06, 5.59287490E-10, -3.55030560E-14, -1.90628290E+04, -8.67934450E+00]))) species(name='C2H5O2H', atoms='O:2 H:6 C:2', thermo=(NASA([300.00, 1000.00], [ 1.77797630E+00, 3.26457120E-02, -1.74950820E-05, 4.43203070E-10, 2.17716960E-12, -2.25098620E+04, 1.97746420E+01]), NASA([1000.00, 5000.00], [ 8.07962670E+00, 1.59678160E-02, -5.27129510E-06, 8.22717230E-10, -4.98852510E-14, -2.41966270E+04, -1.27593550E+01]))) species(name='C2H3O1,2', atoms='O:1 H:3 C:2', thermo=(NASA([300.00, 1690.00], [-1.62846189E+00, 2.93431335E-02, -2.43863241E-05, 1.00808683E-08, -1.62662687E-12, 1.52457563E+04, 3.22725513E+01]), NASA([1690.00, 5000.00], [ 6.88464167E+00, 6.94751620E-03, -2.23229992E-06, 3.32222522E-10, -1.87148271E-14, 1.26436463E+04, -1.23835217E+01])), note='SDT18') species(name='CH3CO2', atoms='O:2 H:3 C:2', thermo=(NASA([300.00, 1590.00], [ 1.41373401E+00, 2.46653791E-02, -1.69471524E-05, 5.88450152E-09, -8.20238766E-13, -2.72373958E+04, 1.79714135E+01]), NASA([1590.00, 5000.00], [ 8.54034509E+00, 8.32987600E-03, -2.84740340E-06, 4.41965988E-10, -2.56402805E-14, -2.97307304E+04, -2.03888737E+01])), note='SDT18') species(name='C2H4O2H', atoms='O:2 H:5 C:2', thermo=(NASA([300.00, 1000.00], [ 6.93121100E-01, 4.48468300E-02, -5.66956500E-05, 4.12999600E-08, -1.22269900E-11, 1.87977700E+03, 2.37959200E+01]), NASA([1000.00, 5000.00], [ 9.13530400E+00, 1.18530700E-02, -3.64186000E-06, 6.11217300E-10, -4.04621600E-14, -1.52484300E+01, -1.75374700E+01]))) species(name='CH3CO3', atoms='O:3 H:3 C:2', thermo=(NASA([300.00, 1590.00], [ 3.69501065E+00, 2.64311831E-02, -1.96762983E-05, 7.61543015E-09, -1.21050609E-12, -2.34306279E+04, 1.08095875E+01]), NASA([1590.00, 5000.00], [ 1.12519923E+01, 8.33689812E-03, -2.89033240E-06, 4.52821330E-10, -2.64384476E-14, -2.60275039E+04, -2.96398093E+01])), note='SDT18') species(name='CH3CO3H', atoms='O:3 H:4 C:2', thermo=(NASA([300.00, 1590.00], [ 2.65160163E+00, 3.56422682E-02, -2.84206487E-05, 1.12800257E-08, -1.78303304E-12, -4.04692242E+04, 1.49343365E+01]), NASA([1590.00, 5000.00], [ 1.37320052E+01, 8.48723530E-03, -2.97403335E-06, 4.69390304E-10, -2.75509333E-14, -4.41519076E+04, -4.40538857E+01])), note='SDT18') species(name='C2H3CO', atoms='O:1 H:3 C:3', thermo=(NASA([200.00, 1000.00], [ 4.11237192E+00, 5.05829116E-03, 3.17832265E-05, -4.55489258E-08, 1.86325507E-11, 8.99713585E+03, 1.01743843E+01]), NASA([1000.00, 6000.00], [ 6.90703955E+00, 1.02341927E-02, -3.65649593E-06, 5.87914100E-10, -3.51359226E-14, 7.62708561E+03, -7.29856114E+00]))) species(name='CHOCO', atoms='O:2 H:1 C:2', thermo=(NASA([300.00, 1000.00], [ 7.66973900E+00, -1.29080300E-02, 5.95280900E-05, -6.96004300E-08, 2.65376800E-11, -1.13370100E+04, -8.67146000E+00]), NASA([1000.00, 5000.00], [ 8.35919700E+00, 4.49470900E-03, -1.98795700E-06, 3.89038900E-10, -2.79353800E-14, -1.24067300E+04, -1.67672000E+01]))) species(name='C3H5O', atoms='O:1 H:5 C:3', thermo=(NASA([300.00, 1000.00], [ 3.06991800E+00, 1.55214400E-02, 1.88183000E-05, -3.30195400E-08, 1.36493400E-11, 9.41754900E+03, 1.34223900E+01]), NASA([1000.00, 5000.00], [ 6.94951800E+00, 1.60789000E-02, -5.98468100E-06, 1.06835200E-09, -7.26290200E-14, 7.74929900E+03, -9.46503900E+00]))) species(name='prOOH1-2', atoms='O:2 H:7 C:3', thermo=(NASA([300.00, 1580.00], [ 4.10800118E+00, 3.38919317E-02, -1.59831351E-05, 2.18450198E-09, 2.66501688E-13, -2.28239487E+03, 1.19107094E+01]), NASA([1580.00, 5000.00], [ 1.43337836E+01, 1.50503226E-02, -5.20549373E-06, 8.14298332E-10, -4.74953180E-14, -6.33802032E+03, -4.47962175E+01])), note='SDT18') species(name='prOOH1-3', atoms='O:2 H:7 C:3', thermo=(NASA([300.00, 1580.00], [ 3.08108543E+00, 3.87638930E-02, -2.29546246E-05, 6.27182003E-09, -5.89624602E-13, -8.05175079E+02, 1.67556399E+01]), NASA([1580.00, 5000.00], [ 1.45792212E+01, 1.48379657E-02, -5.13121344E-06, 8.02583664E-10, -4.68079457E-14, -5.08947484E+03, -4.60293363E+01])), note='SDT18') species(name='prOOH2-1', atoms='O:2 H:7 C:3', thermo=(NASA([300.00, 1590.00], [ 2.42440600E+00, 4.30607151E-02, -2.98716722E-05, 1.05470485E-08, -1.50844163E-12, -2.89623801E+03, 1.74996012E+01]), NASA([1590.00, 5000.00], [ 1.48329353E+01, 1.45214810E-02, -4.99919749E-06, 7.79557887E-10, -4.53680897E-14, -7.24411474E+03, -4.92827481E+01])), note='SDT18') species(name='prOOH1-2O2', atoms='O:4 H:7 C:3', thermo=(NASA([300.00, 1590.00], [ 5.24157244E+00, 4.58480105E-02, -3.15143282E-05, 1.12259045E-08, -1.64477221E-12, -2.17632841E+04, 9.04410943E+00]), NASA([1590.00, 5000.00], [ 1.80076009E+01, 1.64462193E-02, -5.65109135E-06, 8.79986857E-10, -5.11598010E-14, -2.62578720E+04, -5.96879964E+01])), note='SDT18') species(name='prOOH1-3O2', atoms='O:4 H:7 C:3', thermo=(NASA([300.00, 1580.00], [ 6.09101631E+00, 4.09036761E-02, -2.39866719E-05, 6.72941922E-09, -7.01042027E-13, -1.97058832E+04, 6.75568486E+00]), NASA([1580.00, 5000.00], [ 1.76569993E+01, 1.68416078E-02, -5.80934461E-06, 9.06987292E-10, -5.28256069E-14, -2.40500547E+04, -5.64554961E+01])), note='SDT18') species(name='prOOH2-1O2', atoms='O:4 H:7 C:3', thermo=(NASA([300.00, 1590.00], [ 5.24157244E+00, 4.58480105E-02, -3.15143282E-05, 1.12259045E-08, -1.64477221E-12, -2.17632841E+04, 9.04410943E+00]), NASA([1590.00, 5000.00], [ 1.80076009E+01, 1.64462193E-02, -5.65109135E-06, 8.79986857E-10, -5.11598010E-14, -2.62578720E+04, -5.96879964E+01])), note='SDT18') species(name='NC3H7O', atoms='O:1 H:7 C:3', thermo=(NASA([300.00, 1590.00], [ 3.71222265E-01, 3.87955115E-02, -2.37945558E-05, 7.30275607E-09, -8.88478625E-13, -6.25380470E+03, 2.50884141E+01]), NASA([1590.00, 5000.00], [ 1.10125541E+01, 1.58117147E-02, -5.38777853E-06, 8.34338130E-10, -4.83202926E-14, -1.01561459E+04, -3.27523353E+01])), note='SDT18') species(name='iC3H7O', atoms='O:1 H:7 C:3', thermo=(NASA([300.00, 1590.00], [ 2.72786042E-02, 4.23072526E-02, -2.94621192E-05, 1.08395673E-08, -1.66104395E-12, -8.46319141E+03, 2.52166832E+01]), NASA([1590.00, 5000.00], [ 1.14588013E+01, 1.55909649E-02, -5.34477670E-06, 8.30930998E-10, -4.82510553E-14, -1.24691128E+04, -3.62237479E+01])), note='SDT18') species(name='NC3H7O2H', atoms='O:2 H:8 C:3', thermo=(NASA([300.00, 1590.00], [ 2.42262896E+00, 4.29787213E-02, -2.56053844E-05, 7.28985162E-09, -7.67481455E-13, -2.54349927E+04, 1.76436285E+01]), NASA([1590.00, 5000.00], [ 1.47012297E+01, 1.71739275E-02, -5.91243496E-06, 9.21923343E-10, -5.36500118E-14, -3.00018575E+04, -4.93394296E+01])), note='SDT18') species(name='iC3H7O2H', atoms='O:2 H:8 C:3', thermo=(NASA([300.00, 1590.00], [ 1.45012416E+00, 4.82197995E-02, -3.29736532E-05, 1.14719233E-08, -1.61659405E-12, -2.74697239E+04, 1.98457225E+01]), NASA([1590.00, 5000.00], [ 1.52674206E+01, 1.66762770E-02, -5.73734240E-06, 8.94258121E-10, -5.20263288E-14, -3.23390220E+04, -5.46091502E+01])), note='SDT18') species(name='NC3H7O2', atoms='O:2 H:7 C:3', thermo=(NASA([300.00, 1580.00], [ 3.24387150E+00, 3.46973774E-02, -1.79302056E-05, 4.15470218E-09, -2.93562452E-13, -8.36303522E+03, 1.45505308E+01]), NASA([1580.00, 5000.00], [ 1.23630586E+01, 1.69384767E-02, -5.80742404E-06, 9.02884629E-10, -5.24289580E-14, -1.19518944E+04, -3.57868099E+01])), note='SDT18') species(name='iC3H7O2', atoms='O:2 H:7 C:3', thermo=(NASA([300.00, 1590.00], [ 2.37270844E+00, 3.97105309E-02, -2.55550359E-05, 8.70776064E-09, -1.24886484E-12, -1.04162671E+04, 1.62515119E+01]), NASA([1590.00, 5000.00], [ 1.27054048E+01, 1.65453742E-02, -5.64893931E-06, 8.75743731E-10, -5.07508088E-14, -1.41562885E+04, -3.96658600E+01])), note='SDT18') species(name='C3H6O1-3', atoms='O:1 H:6 C:3', thermo=(NASA([300.00, 2230.00], [-3.21326453E+00, 4.52816755E-02, -3.02580628E-05, 9.62901137E-09, -1.18737083E-12, -1.00457942E+04, 3.87064412E+01]), NASA([2230.00, 5000.00], [ 1.02351728E+01, 1.50529424E-02, -5.63700892E-06, 9.32585042E-10, -5.66186469E-14, -1.45923608E+04, -3.36309515E+01])), note='SDT18') species(name='sC4H9', atoms='H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 5.47737860E+00, 1.17686960E-02, 4.78381310E-05, -6.30024340E-08, 2.29435070E-11, 4.49042590E+03, 2.76828770E+00]), NASA([1000.00, 5000.00], [ 1.05615600E+01, 1.95174360E-02, -5.91317880E-06, 9.17239210E-10, -5.77781760E-14, 2.06931620E+03, -2.87813170E+01]))) species(name='C3H5-a', atoms='H:5 C:3', thermo=(NASA([300.00, 1000.00], [ 1.46980360E+00, 1.90343650E-02, 1.44804250E-05, -3.54686520E-08, 1.66475940E-11, 1.83258310E+04, 1.67241140E+01]), NASA([1000.00, 5000.00], [ 7.00945680E+00, 1.31066290E-02, -4.65334420E-06, 7.45143230E-10, -4.43500510E-14, 1.64129090E+04, -1.39461140E+01]))) species(name='C3H5-s', atoms='H:5 C:3', thermo=(NASA([300.00, 1000.00], [ 3.33277282E+00, 1.06102499E-02, 2.17559727E-05, -3.47145235E-08, 1.44476835E-11, 3.03404530E+04, 9.78922358E+00]), NASA([1000.00, 5000.00], [ 6.05091412E+00, 1.34052084E-02, -4.73450586E-06, 7.55380897E-10, -4.48421084E-14, 2.90860210E+04, -6.73692060E+00]))) species(name='C3H5-t', atoms='H:5 C:3', thermo=(NASA([300.00, 1000.00], [ 2.55440330E+00, 1.09867980E-02, 3.01743050E-05, -4.72535680E-08, 1.97710730E-11, 2.71502420E+04, 1.32075920E+01]), NASA([1000.00, 5000.00], [ 6.11018050E+00, 1.46733950E-02, -5.36768220E-06, 8.69049320E-10, -5.19320060E-14, 2.55324420E+04, -8.35557120E+00]))) species(name='HOC4H6', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1000.00], [ 3.24703400E+00, 2.68361040E-02, 1.05694190E-05, -2.89387600E-08, 1.21406230E-11, -5.34687240E+03, 1.48868890E+01]), NASA([1000.00, 5000.00], [ 1.00398890E+01, 1.86487190E-02, -5.62555550E-06, 8.41924890E-10, -5.05568540E-14, -7.65464520E+03, -2.26307200E+01]))) species(name='C3H3', atoms='H:3 C:3', thermo=(NASA([300.00, 1000.00], [ 5.66292500E+00, 4.30527600E-03, 1.82102600E-05, -2.56947700E-08, 1.01630000E-11, 3.97829000E+04, -3.25696000E+00]), NASA([1000.00, 5000.00], [ 7.36984500E+00, 7.78547100E-03, -3.02169600E-06, 5.50994100E-10, -3.79292600E-14, 3.88919500E+04, -1.41105200E+01]))) species(name='C3H2', atoms='H:2 C:3', thermo=(NASA([300.00, 1200.00], [ 1.79621124E+00, 2.15601539E-02, -2.08810188E-05, 1.04191325E-08, -2.00435831E-12, 5.22787518E+04, 1.24711240E+01]), NASA([1200.00, 5000.00], [ 6.53077781E+00, 5.87044303E-03, -1.72084738E-06, 2.12766164E-10, -8.29322861E-15, 5.11552156E+04, -1.12208804E+01])), note='SDT18') species(name='C3H6O1-2', atoms='O:1 H:6 C:3', thermo=(NASA([300.00, 1570.00], [-1.07344913E+00, 4.19292812E-02, -2.98869826E-05, 1.07275721E-08, -1.56847140E-12, -1.23115611E+04, 2.82184547E+01]), NASA([1570.00, 5000.00], [ 1.19821456E+01, 1.23970263E-02, -4.39141999E-06, 6.97971065E-10, -4.11630666E-14, -1.69796598E+04, -4.22938767E+01])), note='SDT18') species(name='C4H712', atoms='H:7 C:4', thermo=(NASA([300.00, 1000.00], [ 4.68181420E+00, 9.85863070E-03, 3.99018070E-05, -5.23488580E-08, 1.90327040E-11, 2.53256510E+04, 6.75178520E+00]), NASA([1000.00, 5000.00], [ 8.82457860E+00, 1.65089910E-02, -4.90586160E-06, 7.44339910E-10, -4.59503600E-14, 2.33360270E+04, -1.90400130E+01]))) species(name='C4H5O', atoms='O:1 H:5 C:4', thermo=(NASA([300.00, 1000.00], [ 1.45145480E+00, 3.59911590E-02, -1.45988180E-05, -6.47038980E-09, 5.15752320E-12, 1.05468790E+04, 3.34425510E+01]), NASA([1000.00, 5000.00], [ 9.80918320E+00, 1.61226710E-02, -5.13972260E-06, 7.85971550E-10, -4.71734020E-14, 8.19721250E+03, -1.02692640E+01]))) species(name='OCHO', atoms='O:2 H:1 C:1', thermo=(NASA([300.00, 1890.00], [ 1.33196982E+00, 1.51269795E-02, -1.12001151E-05, 3.87638470E-09, -5.10965969E-13, -2.02230339E+04, 1.75249730E+01]), NASA([1890.00, 5000.00], [ 6.12608993E+00, 3.75628931E-03, -1.42022551E-06, 2.36453621E-10, -1.44185360E-14, -2.17678686E+04, -8.01281764E+00])), note='SDT18') species(name='CH2(s)', atoms='H:2 C:1', thermo=(NASA([300.00, 1000.00], [ 3.97126500E+00, -1.69908900E-04, 1.02536900E-06, 2.49255100E-09, -1.98126600E-12, 4.98936800E+04, 5.75320700E-02]), NASA([1000.00, 4000.00], [ 3.55288900E+00, 2.06678800E-03, -1.91411600E-07, -1.10467300E-10, 2.02135000E-14, 4.98497500E+04, 1.68657000E+00]))) species(name='C4H6O2H', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1590.00], [ 1.24008656E+00, 4.12198728E-02, -2.96767971E-05, 1.12456960E-08, -1.73274441E-12, 3.15467623E+04, 2.10374940E+01]), NASA([1590.00, 5000.00], [ 1.27137875E+01, 1.36084223E-02, -4.27189835E-06, 6.37775720E-10, -3.62456426E-14, 2.76675431E+04, -4.02488515E+01])), note='SDT18') species(name='C3H62OH', atoms='O:1 H:7 C:3', thermo=(NASA([300.00, 1000.00], [ 6.11504440E-01, 4.04118650E-02, -2.26008980E-05, -2.12171850E-11, 3.23419040E-12, -1.09826540E+04, 2.44623990E+01]), NASA([1000.00, 3000.00], [ 8.96100280E+00, 1.88060470E-02, -7.88043370E-06, 1.95731520E-09, -2.08486480E-13, -1.32421630E+04, -1.87671480E+01]))) species(name='C3H5OH', atoms='O:1 H:6 C:3', thermo=(NASA([300.00, 1580.00], [ 1.10495690E+00, 3.27513420E-02, -1.89532301E-05, 5.09574603E-09, -4.58474338E-13, -1.66300566E+04, 2.22064306E+01]), NASA([1580.00, 5000.00], [ 1.02814359E+01, 1.34253603E-02, -4.47067685E-06, 6.81984068E-10, -3.90945015E-14, -1.99966752E+04, -2.77723724E+01])), note='SDT18') species(name='CH2CCH2OH', atoms='O:1 H:5 C:3', thermo=(NASA([300.00, 1570.00], [ 2.89536802E+00, 2.41741549E-02, -1.12845254E-05, 1.62524123E-09, 1.62358715E-13, 1.17923093E+04, 1.51621845E+01]), NASA([1570.00, 5000.00], [ 9.70669890E+00, 1.13977328E-02, -3.78017595E-06, 5.75259487E-10, -3.29267308E-14, 9.13189172E+03, -2.24999358E+01])), note='SDT18') species(name='aCetOCH2', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1580.00], [ 2.52871822E+00, 3.59313008E-02, -1.81341503E-05, 3.83933899E-09, -1.83989678E-13, -6.16403436E+03, 1.88577534E+01]), NASA([1580.00, 5000.00], [ 1.24689171E+01, 1.71029665E-02, -5.92194715E-06, 9.26897359E-10, -5.40791668E-14, -1.01425095E+04, -3.62213137E+01])), note='SDT18') species(name='C2H5COCH2', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1580.00], [ 2.52871822E+00, 3.59313008E-02, -1.81341503E-05, 3.83933899E-09, -1.83989678E-13, -9.28431621E+03, 1.81682718E+01]), NASA([1580.00, 5000.00], [ 1.24689171E+01, 1.71029665E-02, -5.92194715E-06, 9.26897359E-10, -5.40791668E-14, -1.32627913E+04, -3.69107953E+01])), note='SDT18') species(name='C3H61OH', atoms='O:1 H:7 C:3', thermo=(NASA([300.00, 1000.00], [ 4.02927280E+00, 1.96314440E-02, 1.28728820E-05, -2.55552600E-08, 9.91143460E-12, -1.08675600E+04, 1.09987220E+01]), NASA([1000.00, 3000.00], [ 5.73271390E+00, 2.48679930E-02, -1.30574120E-05, 3.78191570E-09, -4.35437660E-13, -1.18107640E+04, -2.31974750E-01]))) species(name='C3H61OH2OO', atoms='O:3 H:7 C:3', thermo=(NASA([300.00, 1000.00], [-1.52697840E+00, 6.92418690E-02, -7.35222810E-05, 4.12124340E-08, -8.75120830E-12, -2.77207140E+04, 3.73655020E+01]), NASA([1000.00, 3000.00], [ 1.45184980E+01, 1.20268180E-02, 1.85001430E-06, -2.06890790E-09, 3.27413640E-13, -3.12781520E+04, -4.17863600E+01]))) species(name='C3H62OH1OO', atoms='O:3 H:7 C:3', thermo=(NASA([300.00, 1000.00], [-1.52117160E+00, 6.92007750E-02, -7.34265750E-05, 4.11223550E-08, -8.72154710E-12, -2.77213550E+04, 3.73401430E+01]), NASA([1000.00, 3000.00], [ 1.45266990E+01, 1.20075010E-02, 1.86602640E-06, -2.07450700E-09, 3.28116800E-13, -3.12808400E+04, -4.18311050E+01]))) species(name='pC4H8OH-2', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 1.10397690E+00, 4.85353090E-02, -2.86737810E-05, 4.44960690E-09, 1.75585070E-12, -1.29308850E+04, 2.50499060E+01]), NASA([1000.00, 3000.00], [ 9.03938100E+00, 2.67462410E-02, -1.09190020E-05, 2.56563560E-09, -2.61293520E-13, -1.50155940E+04, -1.57219680E+01]))) species(name='C4j3OOH2*O', atoms='O:3 H:7 C:4', thermo=(NASA([300.00, 1394.00], [ 1.55204769E+00, 6.08201262E-02, -5.04704383E-05, 2.16347587E-08, -3.75674081E-12, -1.89563540E+04, 2.71011896E+01]), NASA([1394.00, 5000.00], [ 1.93158016E+01, 1.56592602E-02, -5.45395604E-06, 8.57160086E-10, -5.01582885E-14, -2.47752201E+04, -6.70296581E+01]))) species(name='C43OO2*O', atoms='O:3 H:7 C:4', thermo=(NASA([300.00, 1590.00], [ 1.82435410E+00, 5.60162804E-02, -4.35911056E-05, 1.79255406E-08, -3.03169758E-12, -2.53700160E+04, 2.50970706E+01]), NASA([1590.00, 5000.00], [ 1.72165402E+01, 1.76748285E-02, -6.10426775E-06, 9.53795190E-10, -5.55820712E-14, -3.05373431E+04, -5.68035746E+01])), note='SDT18') species(name='CH3CHCOCH3', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1000.00], [ 9.67990100E+00, -7.99506120E-03, 8.22118010E-05, -9.12262160E-08, 3.14227060E-11, -1.30081980E+04, -1.61078360E+01]), NASA([1000.00, 5000.00], [ 1.20660960E+01, 1.63225420E-02, -5.05817680E-06, 8.16151710E-10, -5.34818490E-14, -1.51785560E+04, -3.60854420E+01]))) species(name='CH3CHCO', atoms='O:1 H:4 C:3', thermo=(NASA([300.00, 1000.00], [ 4.64825790E+00, -8.33218940E-03, 5.09636370E-05, -5.39550140E-08, 1.82660720E-11, -2.86545670E+03, -7.64712850E+00]), NASA([1000.00, 5000.00], [ 5.21994880E+00, 8.24123650E-03, -2.18678570E-06, 3.38790060E-10, -2.24267250E-14, -3.92280430E+03, -1.51202540E+01]))) species(name='C3H6CHO-2', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1387.00], [-1.57847780E+00, 6.28209610E-02, -6.80473090E-05, 3.99285040E-08, -8.90506480E-12, -5.42186180E+03, 3.32146370E+01]), NASA([1387.00, 5000.00], [ 2.54669140E+00, 3.04430910E-02, -1.08817650E-05, 1.80528010E-09, -1.14578370E-13, -4.59612860E+03, 1.90654170E+01]))) species(name='C3H6CHO-3', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1682.00], [ 6.46382610E-02, 5.25636600E-02, -4.85972250E-05, 2.42822250E-08, -4.59108640E-12, -3.39030260E+03, 2.83914460E+01]), NASA([1682.00, 5000.00], [-5.03781320E-01, 3.22499910E-02, -1.11604460E-05, 1.78602230E-09, -1.09189070E-13, -1.34375510E+02, 4.05396280E+01]))) species(name='sC4H8OH-1', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 3.27918850E+00, 3.66824660E-02, -5.74790110E-07, -2.22869790E-08, 1.04093530E-11, -1.46641070E+04, 1.48025610E+01]), NASA([1000.00, 3000.00], [ 9.63582410E+00, 2.84626940E-02, -1.40552870E-05, 3.90678850E-09, -4.40781650E-13, -1.67957720E+04, -2.01662240E+01]))) species(name='C2H5CHCO', atoms='O:1 H:6 C:4', thermo=(NASA([300.00, 1000.00], [ 3.81284260E+00, 3.91077540E-03, 4.89505590E-05, -6.06738290E-08, 2.18325100E-11, -6.00614060E+03, -1.79621050E+00]), NASA([1000.00, 5000.00], [ 8.22244570E+00, 1.25467270E-02, -3.41491510E-06, 5.10850830E-10, -3.22508440E-14, -8.20177950E+03, -2.96385880E+01]))) species(name='CH3CHOCHO', atoms='O:2 H:5 C:3', thermo=(NASA([300.00, 1395.00], [-4.55996910E+00, 6.87586460E-02, -8.15812290E-05, 4.90590150E-08, -1.09858150E-11, -1.63974590E+04, 4.87450590E+01]), NASA([1395.00, 5000.00], [ 2.38566380E-02, 2.94190980E-02, -1.11129390E-05, 1.92114540E-09, -1.25754780E-13, -1.51274470E+04, 3.42406610E+01]))) species(name='CH3CHCHO', atoms='O:1 H:5 C:3', thermo=(NASA([300.00, 1385.00], [ 3.01166210E-02, 4.25103020E-02, -4.51999170E-05, 2.69375450E-08, -6.11681900E-12, -2.55957380E+03, 2.45021270E+01]), NASA([1385.00, 5000.00], [ 1.26855310E+00, 2.38218050E-02, -8.59311320E-06, 1.43893700E-09, -9.21596370E-14, -1.45323050E+03, 2.33564830E+01]))) species(name='sC3H5CO', atoms='O:1 H:5 C:4', thermo=(NASA([300.00, 1580.00], [ 1.01764738E+00, 3.72503693E-02, -2.50966066E-05, 8.54559535E-09, -1.17636637E-12, 7.73298444E+03, 2.53055377E+01]), NASA([1580.00, 5000.00], [ 1.18642683E+01, 1.28858487E-02, -4.45489450E-06, 6.96673608E-10, -4.06261476E-14, 3.86001444E+03, -3.33007764E+01])), note='SDT18') species(name='iC3H6CHO', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1000.00], [-4.06685120E+00, 7.00413200E-02, -7.91145820E-05, 4.94901520E-08, -1.21549590E-11, -2.36586810E+03, 4.71861220E+01]), NASA([1000.00, 3000.00], [ 9.31547630E+00, 1.75327660E-02, -1.88288500E-06, -9.76890060E-10, 2.06612060E-13, -5.09337140E+03, -1.76310620E+01]))) species(name='C3H6CHO-4', atoms='O:1 H:7 C:4', thermo=(NASA([300.00, 1379.00], [-1.63613790E+00, 6.36393920E-02, -7.04091930E-05, 4.17117570E-08, -9.34518010E-12, -2.17284420E+03, 3.55248150E+01]), NASA([1379.00, 5000.00], [ 3.13378660E+00, 2.90311590E-02, -1.01692670E-05, 1.66586480E-09, -1.04921230E-13, -1.51331280E+03, 1.81410940E+01]))) species(name='sC4H8OH-3', atoms='O:1 H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 4.02535410E+00, 3.23864030E-02, 5.69792970E-06, -2.61121470E-08, 1.12683570E-11, -1.57819770E+04, 1.16649980E+01]), NASA([1000.00, 3000.00], [ 9.15109090E+00, 2.87128280E-02, -1.40357660E-05, 3.87302270E-09, -4.35278400E-13, -1.76485930E+04, -1.72710620E+01]))) species(name='iC4H5', atoms='H:5 C:4', thermo=(NASA([300.00, 1000.00], [-7.10648280E-01, 4.34121260E-02, -4.06961570E-05, 1.93358960E-08, -3.25680820E-12, 3.99387040E+04, 2.79255040E+01]), NASA([1000.00, 5000.00], [ 8.46531120E+00, 1.26520400E-02, -3.47165700E-06, 4.63314430E-10, -2.46009310E-14, 3.78063240E+04, -1.78291350E+01]))) species(name='NC4H5', atoms='H:5 C:4', thermo=(NASA([300.00, 1000.00], [-1.46662050E+00, 4.85331550E-02, -4.89365670E-05, 2.48699810E-08, -4.63376540E-12, 4.10529390E+04, 3.05906070E+01]), NASA([1000.00, 5000.00], [ 9.13147830E+00, 1.21284840E-02, -3.31114960E-06, 4.40761230E-10, -2.33916350E-14, 3.86339330E+04, -2.20360250E+01]))) species(name='aC3H5CO', atoms='O:1 H:5 C:4', thermo=(NASA([300.00, 1580.00], [ 1.01764738E+00, 3.72503693E-02, -2.50966066E-05, 8.54559535E-09, -1.17636637E-12, 7.73298444E+03, 2.53055377E+01]), NASA([1580.00, 5000.00], [ 1.18642683E+01, 1.28858487E-02, -4.45489450E-06, 6.96673608E-10, -4.06261476E-14, 3.86001444E+03, -3.33007764E+01])), note='SDT18') species(name='C2H3CHCHO', atoms='O:1 H:5 C:4', thermo=(NASA([300.00, 1580.00], [ 7.70087428E-02, 3.93216248E-02, -2.55339704E-05, 7.91841884E-09, -9.31595507E-13, 6.21524060E+03, 2.75907418E+01]), NASA([1580.00, 5000.00], [ 1.24070112E+01, 1.27325424E-02, -4.47228250E-06, 7.06881104E-10, -4.15291992E-14, 1.71381713E+03, -3.94056037E+01])), note='SDT18') species(name='iC4H3', atoms='H:3 C:4', thermo=(NASA([300.00, 1200.00], [ 7.24721537E+00, 8.07384587E-03, 1.00696093E-05, -1.46275543E-08, 4.88136000E-12, 5.34224584E+04, -7.37396462E+00]), NASA([1200.00, 5000.00], [ 9.75684863E+00, 8.89943775E-03, -3.63234042E-06, 6.79709136E-10, -4.75015237E-14, 5.22264270E+04, -2.25546257E+01])), note='SDT18') species(name='NC4H3', atoms='H:3 C:4', thermo=(NASA([300.00, 1000.00], [ 5.69868000E+00, 6.01071800E-03, 2.87063800E-05, -4.19072000E-08, 1.69440300E-11, 6.32012200E+04, -4.98513800E-01]), NASA([1000.00, 5000.00], [ 9.11435600E+00, 9.54711200E-03, -3.88435900E-06, 7.26232700E-10, -5.07370700E-14, 6.16215200E+04, -2.12966500E+01]))) species(name='C4H2', atoms='H:2 C:4', thermo=(NASA([300.00, 1200.00], [ 2.77362405E+00, 2.93531096E-02, -3.56322858E-05, 2.23463734E-08, -5.48429508E-12, 5.43595104E+04, 6.92946015E+00]), NASA([1200.00, 5000.00], [ 9.03131615E+00, 6.04740549E-03, -1.94887425E-06, 2.75506073E-10, -1.38576733E-14, 5.29478397E+04, -2.38463241E+01])), note='SDT18') species(name='C4H', atoms='H:1 C:4', thermo=(NASA([300.00, 1000.00], [ 5.02324700E+00, 7.09237500E-03, -6.07376200E-09, -2.27575200E-09, 8.08699400E-13, 7.62381200E+04, -6.94259400E-02]), NASA([1000.00, 5000.00], [ 6.24288200E+00, 6.19368200E-03, -2.08593100E-06, 3.08220300E-10, -1.63648260E-14, 7.56801900E+04, -7.21080600E+00]))) species(name='H2C4O', atoms='O:1 H:2 C:4', thermo=(NASA([300.00, 1000.00], [ 6.42055900E+00, 6.54184400E-04, 3.50996400E-05, -4.51547300E-08, 1.74806400E-11, 2.52870600E+04, -4.59165000E+00]), NASA([1000.00, 5000.00], [ 8.29397200E+00, 9.29937900E-03, -3.73899500E-06, 6.94229000E-10, -4.82858300E-14, 2.40808100E+04, -1.76593600E+01]))) species(name='CH3CHOH', atoms='O:1 H:5 C:2', thermo=(NASA([300.00, 1000.00], [ 1.75584770E+00, 2.43107710E-02, -1.68438380E-05, 7.11607970E-09, -1.33668740E-12, -8.24505960E+03, 1.85176720E+01]), NASA([1000.00, 5000.00], [ 8.16059805E+00, 8.60816430E-03, -1.99696050E-06, 2.42866780E-10, -1.24956320E-14, -1.02940009E+04, -1.54855851E+01]))) species(name='H2CCCCH2', atoms='H:4 C:4', thermo=(NASA([300.00, 1000.00], [ 3.65664490E+00, 1.76037940E-02, 7.26192620E-06, -2.01393890E-08, 8.43935730E-12, 3.82314140E+04, 6.18695880E+00]), NASA([1000.00, 5000.00], [ 8.22225330E+00, 1.23953700E-02, -4.50645360E-06, 7.60207180E-10, -4.90443830E-14, 3.66655910E+04, -1.91029650E+01]))) species(name='CH3CCCH2', atoms='H:5 C:4', thermo=(NASA([300.00, 1000.00], [ 2.06740400E+00, 2.93243450E-02, -2.16727090E-05, 1.08634950E-08, -2.73955470E-12, 4.62201450E+04, 1.65506420E+01]), NASA([1000.00, 5000.00], [ 9.39031704E+00, 1.09434300E-02, -2.84619950E-06, 3.75836700E-10, -2.04039430E-14, 4.38902707E+04, -2.22504906E+01]))) species(name='C4H713', atoms='H:7 C:4', thermo=(NASA([300.00, 1000.00], [ 4.37602520E+00, 9.99133980E-03, 4.43285810E-05, -5.80479500E-08, 2.11062410E-11, 1.26692570E+04, 6.55844480E+00]), NASA([1000.00, 5000.00], [ 8.97317790E+00, 1.73576520E-02, -5.35327140E-06, 8.28208880E-10, -5.15294410E-14, 1.04620800E+04, -2.20588910E+01]))) species(name='CH3CHCCH', atoms='H:5 C:4', thermo=(NASA([300.00, 1000.00], [ 4.60553070E+00, 1.47383850E-02, 1.51469630E-05, -2.70891710E-08, 1.06742810E-11, 3.26243180E+04, 5.84102780E+00]), NASA([1000.00, 5000.00], [ 9.13230990E+00, 1.18622020E-02, -3.38516280E-06, 4.96513200E-10, -2.98734120E-14, 3.09574150E+04, -1.98057990E+01]))) species(name='C4H612', atoms='H:6 C:4', thermo=(NASA([300.00, 1000.00], [ 1.02346700E+00, 3.49591900E-02, -2.20090500E-05, 6.94227200E-09, -7.87918700E-13, 1.81179900E+04, 1.97375000E+01]), NASA([1000.00, 3000.00], [ 1.77626425E+01, -4.25750200E-03, 1.05118500E-05, -4.47384400E-09, 5.84813800E-13, 1.27263430E+04, -6.94741971E+01]))) species(name='C3H3O', atoms='O:1 H:3 C:3', thermo=(NASA([200.00, 1000.00], [ 4.11237192E+00, 5.05829116E-03, 3.17832265E-05, -4.55489258E-08, 1.86325507E-11, 8.99713585E+03, 1.01743843E+01]), NASA([1000.00, 6000.00], [ 6.90703955E+00, 1.02341927E-02, -3.65649593E-06, 5.87914100E-10, -3.51359226E-14, 7.62708561E+03, -7.29856114E+00]))) species(name='C4H714', atoms='H:7 C:4', thermo=(NASA([300.00, 1000.00], [ 1.34254690E+00, 3.36055080E-02, -9.24290180E-06, -9.92079030E-09, 5.82749760E-12, 2.16595970E+04, 2.06001870E+01]), NASA([1000.00, 3000.00], [ 6.98377900E+00, 2.28254280E-02, -1.07500540E-05, 2.86882620E-09, -3.16118550E-13, 1.99421080E+04, -9.56170860E+00]))) species(name='C3H4OH', atoms='O:1 H:5 C:3', thermo=(NASA([300.00, 1000.00], [ 1.63154400E+00, 2.96074800E-02, 1.70065200E-05, -4.32825400E-08, 1.93800300E-11, 5.40963500E+03, 2.06469200E+01]), NASA([1000.00, 5000.00], [ 1.02734300E+01, 2.07943300E-02, -8.10448300E-06, 1.48195800E-09, -1.02195100E-13, 2.24998000E+03, -2.77313800E+01]))) species(name='C3H4O', atoms='O:1 H:4 C:3', thermo=(NASA([300.00, 1000.00], [ 2.08269500E+00, 2.04724900E-02, 6.13418800E-06, -2.27297300E-08, 1.06168800E-11, -9.63746200E+03, 1.58126400E+01]), NASA([1000.00, 5000.00], [ 7.76466800E+00, 1.29948400E-02, -5.03901300E-06, 9.19357800E-10, -6.33303100E-14, -1.16324400E+04, -1.55857600E+01]))) species(name='C3H4O2H', atoms='O:2 H:5 C:3', thermo=(NASA([300.00, 1000.00], [ 1.63154400E+00, 2.96074800E-02, 1.70065200E-05, -4.32825400E-08, 1.93800300E-11, 5.40963500E+03, 2.06469200E+01]), NASA([1000.00, 5000.00], [ 1.02734300E+01, 2.07943300E-02, -8.10448300E-06, 1.48195800E-09, -1.02195100E-13, 2.24998000E+03, -2.77313800E+01]))) species(name='C2H2OH', atoms='O:1 H:3 C:2', thermo=(NASA([300.00, 1000.00], [ 6.62479900E+00, -9.24787400E-03, 4.29429000E-05, -4.45770500E-08, 1.55873100E-11, 1.46808200E+04, -3.46170900E+00]), NASA([1000.00, 5000.00], [ 4.72333500E+00, 9.62073000E-03, -3.61589300E-06, 6.45745200E-10, -4.38295600E-14, 1.44881100E+04, 2.91746300E+00]))) species(name='HCCOH', atoms='O:1 H:2 C:2', thermo=(NASA([300.00, 1000.00], [ 3.89946532E+00, 9.70107503E-03, -3.11930933E-07, -5.53773250E-09, 2.46573248E-12, 8.70119043E+03, 4.49187470E+00]), NASA([1000.00, 4000.00], [ 7.32832432E+00, 3.33641609E-03, -3.02470511E-07, -1.78110637E-10, 3.24516787E-14, 7.59825781E+03, -1.40121403E+01]))) species(name='CH3CH2O', atoms='O:1 H:5 C:2', thermo=(NASA([300.00, 1000.00], [ 4.30742680E+00, 6.41472050E-03, 3.11397140E-05, -4.33140830E-08, 1.72761840E-11, -3.40275240E+03, 5.90258370E+00]), NASA([1000.00, 5000.00], [ 6.68899820E+00, 1.31256760E-02, -4.70388400E-06, 7.58585520E-10, -4.54133060E-14, -4.74578320E+03, -9.69837550E+00]))) species(name='CH3COCO', atoms='O:2 H:3 C:3', thermo=(NASA([300.00, 1560.00], [ 2.73936071E+00, 2.53704127E-02, -1.38588266E-05, 2.72225800E-09, 1.06476696E-14, -1.57075400E+04, 1.63479801E+01]), NASA([1560.00, 5000.00], [ 1.13922458E+01, 8.52856497E-03, -3.02869388E-06, 4.82220259E-10, -2.84746793E-14, -1.90292153E+04, -3.12840413E+01])), note='SDT18') species(name='meCOmeCO', atoms='O:2 H:5 C:4', thermo=(NASA([300.00, 1000.00], [-6.97045340E+00, 9.21892100E-02, -1.34948710E-04, 1.06943930E-07, -3.23190130E-11, -4.00506630E+04, 6.26523790E+01]), NASA([1000.00, 5000.00], [ 7.91192970E-01, 3.67733920E-02, -1.52711400E-05, 2.78965420E-09, -1.88134640E-13, -4.03845310E+04, 3.12992300E+01]))) species(name='C2', atoms='C:2', thermo=(NASA([200.00, 1000.00], [ 3.69386038E+00, -1.84767427E-03, 5.23712984E-06, -3.83965401E-09, 8.61135711E-13, 9.83822318E+04, 2.23677006E+00]), NASA([1000.00, 6000.00], [ 3.25289233E+00, 1.23190307E-03, -4.50354156E-07, 7.49356656E-11, -4.57925077E-15, 9.83737348E+04, 3.95859964E+00]))) 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]))) 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]))) species(name='iC3H6CO', atoms='O:1 H:6 C:4', thermo=(NASA([300.00, 1590.00], [ 2.42130448E+00, 4.08123427E-02, -3.07353855E-05, 1.23599796E-08, -2.05791550E-12, -1.64095930E+04, 1.32135997E+01]), NASA([1590.00, 5000.00], [ 1.32543990E+01, 1.40148906E-02, -4.78941040E-06, 7.42989578E-10, -4.30787025E-14, -2.00588524E+04, -4.44853291E+01])), note='SDT18') species(name='CH2', atoms='H:2 C:1', thermo=(NASA([300.00, 1000.00], [ 3.76224000E+00, 1.15982000E-03, 2.48960000E-07, 8.80080000E-10, -7.33240000E-13, 4.53679000E+04, 1.71258000E+00]), NASA([1000.00, 5000.00], [ 3.63641000E+00, 1.93306000E-03, -1.68700000E-07, -1.00990000E-10, 1.80800000E-14, 4.53413000E+04, 2.15656000E+00]))) 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]))) species(name='NC3H7COCH2', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 1580.00], [ 1.14685654E+00, 5.56252467E-02, -3.75335876E-05, 1.34371202E-08, -2.02617506E-12, -1.23271159E+04, 2.26016312E+01]), NASA([1580.00, 5000.00], [ 1.61495977E+01, 2.14102789E-02, -7.36106702E-06, 1.14666801E-09, -6.66788535E-14, -1.77045722E+04, -5.83917265E+01])), note='SDT18') species(name='etCOetp', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 1570.00], [ 2.56555520E+00, 4.87879875E-02, -2.85573168E-05, 8.25521823E-09, -9.38672699E-13, -9.34014214E+03, 1.93823270E+01]), NASA([1570.00, 5000.00], [ 1.61994842E+01, 2.05115340E-02, -6.97021996E-06, 1.07835581E-09, -6.24395516E-14, -1.45131672E+04, -5.52314793E+01])), note='SDT18') species(name='prCOCH3-2', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 2210.00], [ 1.59020837E+00, 4.95369037E-02, -2.85253611E-05, 8.12211685E-09, -9.16660732E-13, -1.02200521E+04, 2.51386244E+01]), NASA([2210.00, 5000.00], [ 1.36977588E+01, 2.34018379E-02, -8.20929285E-06, 1.30285786E-09, -7.69270996E-14, -1.44373500E+04, -4.04253912E+01])), note='SDT18') species(name='prCOet-1', atoms='O:1 H:11 C:6', thermo=(NASA([300.00, 1580.00], [ 2.29868224E+00, 6.11637141E-02, -3.70706919E-05, 1.13187864E-08, -1.39349621E-12, -1.22223878E+04, 2.23060791E+01]), NASA([1580.00, 5000.00], [ 1.92383669E+01, 2.51669972E-02, -8.57562752E-06, 1.32858847E-09, -7.69862829E-14, -1.85483257E+04, -7.00667838E+01])), note='SDT18') species(name='NprCOetp', atoms='O:1 H:11 C:6', thermo=(NASA([300.00, 1580.00], [ 2.29868224E+00, 6.11637141E-02, -3.70706919E-05, 1.13187864E-08, -1.39349621E-12, -1.22223878E+04, 2.23060791E+01]), NASA([1580.00, 5000.00], [ 1.92383669E+01, 2.51669972E-02, -8.57562752E-06, 1.32858847E-09, -7.69862829E-14, -1.85483257E+04, -7.00667838E+01])), note='SDT18') species(name='prCOCH3-1', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 1580.00], [ 2.14039449E+00, 4.87224099E-02, -2.69791679E-05, 6.90542207E-09, -6.04483285E-13, -9.02562311E+03, 2.16748053E+01]), NASA([1580.00, 5000.00], [ 1.58046542E+01, 2.12796729E-02, -7.31889323E-06, 1.14059284E-09, -6.63521775E-14, -1.42880093E+04, -5.34043408E+01])), note='SDT18') species(name='sC4H9OH', atoms='O:1 H:10 C:4', thermo=(NASA([300.00, 1000.00], [ 5.01420370E+00, 2.20153540E-02, 4.01087900E-05, -6.05751010E-08, 2.27758700E-11, -3.93494490E+04, 6.66864610E+00]), NASA([1000.00, 4000.00], [ 1.14185860E+01, 2.57089830E-02, -9.39839250E-06, 1.74084620E-09, -1.30906540E-13, -4.20958830E+04, -3.15565880E+01]))) species(name='etCOet', atoms='O:1 H:10 C:5', thermo=(NASA([300.00, 1570.00], [ 1.76409341E+00, 5.34561973E-02, -3.11346783E-05, 8.88098131E-09, -9.79532074E-13, -3.39474121E+04, 2.02553446E+01]), NASA([1570.00, 5000.00], [ 1.67125361E+01, 2.24779296E-02, -7.61878221E-06, 1.17668702E-09, -6.80534534E-14, -3.96085621E+04, -6.15402133E+01])), note='SDT18') species(name='etCOets', atoms='O:1 H:9 C:5', thermo=(NASA([300.00, 1580.00], [ 1.31025238E+00, 5.36060659E-02, -3.41981967E-05, 1.12989454E-08, -1.56022720E-12, -1.37660026E+04, 2.24091422E+01]), NASA([1580.00, 5000.00], [ 1.61898013E+01, 2.12178639E-02, -7.35460119E-06, 1.15197385E-09, -6.72456858E-14, -1.92730460E+04, -5.84993619E+01])), note='SDT18') 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]))) species(name='petCOC2H3', atoms='O:1 H:7 C:5', thermo=(NASA([300.00, 1600.00], [ 9.65684685E-01, 5.22983371E-02, -4.10880988E-05, 1.79512393E-08, -3.22816719E-12, 4.40008660E+03, 2.57880458E+01]), NASA([1600.00, 5000.00], [ 1.26727007E+01, 2.02374577E-02, -6.61131339E-06, 9.93967748E-10, -5.63525108E-14, 7.65498450E+02, -3.54607474E+01])), note='SDT18') species(name='setCOC2H3', atoms='O:1 H:7 C:5', thermo=(NASA([300.00, 1580.00], [ 2.47878762E-02, 5.46265084E-02, -4.07982763E-05, 1.58427937E-08, -2.53305147E-12, -5.16829570E+01, 2.75502163E+01]), NASA([1580.00, 5000.00], [ 1.58069010E+01, 1.69728552E-02, -5.91355638E-06, 9.29529721E-10, -5.43964391E-14, -5.49987991E+03, -5.69924558E+01])), note='SDT18') species(name='pC2H4CHO', atoms='O:1 H:5 C:3', thermo=(NASA([300.00, 1200.00], [-3.64854309E-02, 4.49226650E-02, -5.28002110E-05, 3.43828250E-08, -8.51120614E-12, 2.83810979E+02, 2.65556883E+01]), NASA([1200.00, 4000.00], [ 3.87983189E+00, 1.95617923E-02, -6.52537635E-06, 1.02770257E-09, -6.27978207E-14, 2.76580526E+02, 1.07367595E+01])), note='SDT18') species(name='C5H915', atoms='H:9 C:5', thermo=(NASA([300.00, 1000.00], [ 4.34137850E+00, 2.42579690E-02, 3.26285220E-05, -5.46792040E-08, 2.12869330E-11, 1.76400750E+04, 9.43753060E+00]), NASA([1000.00, 5000.00], [ 1.27471300E+01, 2.03871490E-02, -6.19353100E-06, 9.54352090E-10, -5.95025110E-14, 1.44713150E+04, -3.85534100E+01]))) species(name='NprCOet', atoms='O:1 H:12 C:6', thermo=(NASA([300.00, 1570.00], [ 1.47618299E+00, 6.58612205E-02, -3.95438879E-05, 1.17803713E-08, -1.38293946E-12, -3.68253078E+04, 2.39764255E+01]), NASA([1570.00, 5000.00], [ 1.99620100E+01, 2.68089769E-02, -9.08584578E-06, 1.40300505E-09, -8.11268935E-14, -4.37289544E+04, -7.68745749E+01])), note='SDT18') species(name='prCOet-2', atoms='O:1 H:11 C:6', thermo=(NASA([300.00, 1560.00], [ 2.94778357E+00, 5.52617674E-02, -2.68179388E-05, 4.49286892E-09, 1.70646751E-13, -1.35650946E+04, 2.04822756E+01]), NASA([1560.00, 5000.00], [ 1.91076546E+01, 2.49014790E-02, -8.41299241E-06, 1.29672569E-09, -7.48967987E-14, -1.99371086E+04, -6.89571309E+01])), note='SDT18') species(name='prCOet-3', atoms='O:1 H:11 C:6', thermo=(NASA([300.00, 1580.00], [ 1.05579073E+00, 6.59960862E-02, -4.27818483E-05, 1.44077791E-08, -2.02582073E-12, -1.66520474E+04, 2.52606629E+01]), NASA([1580.00, 5000.00], [ 1.93401852E+01, 2.56938368E-02, -8.88422499E-06, 1.38929350E-09, -8.10073965E-14, -2.33508331E+04, -7.39543573E+01])), note='SDT18') species(name='NprCOets', atoms='O:1 H:11 C:6', thermo=(NASA([300.00, 1580.00], [ 1.05579073E+00, 6.59960862E-02, -4.27818483E-05, 1.44077791E-08, -2.02582073E-12, -1.66520474E+04, 2.52606629E+01]), NASA([1580.00, 5000.00], [ 1.93401852E+01, 2.56938368E-02, -8.88422499E-06, 1.38929350E-09, -8.10073965E-14, -2.33508331E+04, -7.39543573E+01])), note='SDT18') species(name='C4H73O2', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1000.00], [ 3.78486350E+00, 3.27508550E-02, 1.31224230E-05, -4.00400830E-08, 1.73526880E-11, 1.51888020E+03, 1.27767310E+01]), NASA([1000.00, 4000.00], [ 1.50677370E+01, 1.63278790E-02, -5.30589160E-06, 9.53979620E-10, -7.29575000E-14, -2.17312050E+03, -4.88337430E+01]))) species(name='C4H71O2', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1000.00], [ 7.13432120E+00, 9.52899640E-03, 6.01852280E-05, -7.97419670E-08, 2.93228860E-11, 2.00396640E+03, -1.67285280E+00]), NASA([1000.00, 4000.00], [ 1.43453760E+01, 1.73364800E-02, -6.50355140E-06, 1.36892170E-09, -1.17762050E-13, -1.27082970E+03, -4.56249500E+01]))) species(name='C4H63OOH4j', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1000.00], [ 4.11085380E+00, 3.87667300E-02, -6.14880070E-06, -2.12173410E-08, 1.12158580E-11, 7.98787400E+03, 1.31250710E+01]), NASA([1000.00, 4000.00], [ 1.59063170E+01, 1.46603220E-02, -4.60235640E-06, 8.27141230E-10, -6.41238730E-14, 4.47500910E+03, -4.95500810E+01]))) species(name='C4H61OOH4j', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1000.00], [ 6.95053810E+00, 1.42300510E-02, 4.99731120E-05, -7.12875120E-08, 2.68256120E-11, -1.57495250E+02, 2.04591110E-01]), NASA([1000.00, 4000.00], [ 1.51753860E+01, 1.64933600E-02, -6.16590250E-06, 1.30119750E-09, -1.12240750E-13, -3.56059980E+03, -4.82662200E+01]))) species(name='C3H6CHO-2O', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1000.00], [-5.97114150E+00, 9.09975070E-02, -1.17911100E-04, 8.25556030E-08, -2.24750040E-11, -1.93038130E+04, 5.62092450E+01]), NASA([1000.00, 4000.00], [ 8.34717310E+00, 2.55905430E-02, -7.60009960E-06, 8.81227370E-10, -2.29833870E-14, -2.17607900E+04, -1.08349190E+01]))) species(name='C3H6CHO-4O2', atoms='O:3 H:7 C:4', thermo=(NASA([300.00, 1000.00], [-2.91791640E+00, 8.78487110E-02, -1.14063730E-04, 8.02641910E-08, -2.19062740E-11, -1.94110580E+04, 4.43969650E+01]), NASA([1000.00, 4000.00], [ 1.09651910E+01, 2.43019420E-02, -6.72206130E-06, 6.88741730E-10, -8.82651260E-15, -2.17869620E+04, -2.05774180E+01]))) species(name='C3H6CHO-3O', atoms='O:2 H:7 C:4', thermo=(NASA([300.00, 1000.00], [-7.60759020E+00, 1.06970270E-01, -1.60666580E-04, 1.25014090E-07, -3.66671150E-11, -1.91543320E+04, 6.24263920E+01]), NASA([1000.00, 4000.00], [ 6.58977070E+00, 2.77172100E-02, -8.09157360E-06, 8.33808170E-10, -6.14073370E-15, -2.08706240E+04, -4.51763920E-01]))) species(name='C3H6CHO-3O2', atoms='O:3 H:7 C:4', thermo=(NASA([300.00, 1000.00], [-7.07630420E+00, 1.16732670E-01, -1.77450620E-04, 1.37501750E-07, -4.00726560E-11, -2.07956930E+04, 6.12648380E+01]), NASA([1000.00, 4000.00], [ 9.54708850E+00, 2.67751030E-02, -7.31828860E-06, 6.16207230E-10, 1.47282420E-14, -2.29471720E+04, -1.30674240E+01]))) species(name='C3H6CHO-2O2', atoms='O:3 H:7 C:4', thermo=(NASA([300.00, 1000.00], [-5.51502810E+00, 1.01262720E-01, -1.35857320E-04, 9.61422740E-08, -2.62406830E-11, -2.05198020E+04, 5.53689960E+01]), NASA([1000.00, 4000.00], [ 1.12435660E+01, 2.47483170E-02, -6.86566680E-06, 6.67807680E-10, -2.05864790E-15, -2.33975190E+04, -2.31115240E+01]))) species(name='C4H63OOH4O2', atoms='O:4 H:7 C:4', thermo=(NASA([300.00, 1000.00], [ 4.16374520E+00, 5.18469360E-02, -1.91162920E-05, -1.58442170E-08, 1.06653860E-11, -8.87063240E+03, 1.59194530E+01]), NASA([1000.00, 4000.00], [ 1.97908990E+01, 1.56727480E-02, -4.35664930E-06, 6.50447210E-10, -4.18863370E-14, -1.33127840E+04, -6.60561360E+01]))) species(name='C4H61OOH4O2', atoms='O:4 H:7 C:4', thermo=(NASA([300.00, 1000.00], [-6.75134800E+00, 1.18274310E-01, -1.67326270E-04, 1.21058690E-07, -3.33923740E-11, -4.01439720E+03, 6.32303400E+01]), NASA([1000.00, 4000.00], [ 1.37292370E+01, 2.34059980E-02, -5.60485170E-06, 2.98443970E-10, 3.41812360E-14, -7.46321560E+03, -3.23401490E+01]))) species(name='C4H54O2H3*O', atoms='O:3 H:6 C:4', thermo=(NASA([300.00, 1000.00], [ 6.06405480E-01, 5.25876110E-02, -3.32760820E-05, 1.01506240E-08, -8.77072810E-13, -2.41203400E+04, 3.22188720E+01]), NASA([1000.00, 4000.00], [ 5.74262090E+00, 3.65124860E-02, -1.58679980E-05, 3.01497010E-09, -2.10593430E-13, -2.53710700E+04, 6.32216740E+00]))) species(name='C4H54O2H1*O', atoms='O:3 H:6 C:4', thermo=(NASA([300.00, 1000.00], [ 6.06405480E-01, 5.25876110E-02, -3.32760820E-05, 1.01506240E-08, -8.77072810E-13, -2.41203400E+04, 3.22188720E+01]), NASA([1000.00, 4000.00], [ 5.74262090E+00, 3.65124860E-02, -1.58679980E-05, 3.01497010E-09, -2.10593430E-13, -2.53710700E+04, 6.32216740E+00]))) species(name='O2tC4H8iO2H', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 2.92038000E+00, 6.18524440E-02, -3.27394900E-05, -3.40080540E-09, 6.48498420E-12, -2.25955500E+04, 2.12344570E+01]), NASA([1000.00, 4000.00], [ 1.82086920E+01, 2.25257190E-02, -6.48918390E-06, 9.25512400E-10, -5.32257060E-14, -2.67445380E+04, -5.79794400E+01]))) species(name='O2iC4H8iO2H', atoms='O:4 H:9 C:4', thermo=(NASA([300.00, 1000.00], [ 2.92038000E+00, 6.18524440E-02, -3.27394900E-05, -3.40080540E-09, 6.48498420E-12, -2.25955500E+04, 2.12344570E+01]), NASA([1000.00, 4000.00], [ 1.82086920E+01, 2.25257190E-02, -6.48918390E-06, 9.25512400E-10, -5.32257060E-14, -2.67445380E+04, -5.79794400E+01]))) species(name='peNt1O2H2O2', atoms='O:4 H:11 C:5', thermo=(NASA([300.00, 1000.00], [-9.48131990E+00, 1.57338660E-01, -2.25655380E-04, 1.67217100E-07, -4.72739750E-11, -2.67952390E+04, 7.51426490E+01]), NASA([1000.00, 5000.00], [ 1.43144150E+01, 3.87888670E-02, -1.27803990E-05, 1.93358730E-09, -1.11380780E-13, -3.03860430E+04, -3.38162990E+01]))) species(name='peNt1O2H3O2', atoms='O:4 H:11 C:5', thermo=(NASA([300.00, 1000.00], [-9.48131990E+00, 1.57338660E-01, -2.25655380E-04, 1.67217100E-07, -4.72739750E-11, -2.67952390E+04, 7.51426490E+01]), NASA([1000.00, 5000.00], [ 1.43144150E+01, 3.87888670E-02, -1.27803990E-05, 1.93358730E-09, -1.11380780E-13, -3.03860430E+04, -3.38162990E+01]))) species(name='C2H5COCH2O2', atoms='O:3 H:7 C:4', thermo=(NASA([300.00, 1000.00], [-7.04777590E+00, 1.17162360E-01, -1.84230300E-04, 1.47351290E-07, -4.40345540E-11, -2.14594020E+04, 6.11133980E+01]), NASA([1000.00, 5000.00], [ 6.79576350E+00, 3.16985930E-02, -1.09002320E-05, 1.70830110E-09, -1.01402950E-13, -2.27236290E+04, 1.84872620E+00]))) species(name='peNt1O2H4O2', atoms='O:4 H:11 C:5', thermo=(NASA([300.00, 1000.00], [-9.48131990E+00, 1.57338660E-01, -2.25655380E-04, 1.67217100E-07, -4.72739750E-11, -2.67952390E+04, 7.51426490E+01]), NASA([1000.00, 5000.00], [ 1.43144150E+01, 3.87888670E-02, -1.27803990E-05, 1.93358730E-09, -1.11380780E-13, -3.03860430E+04, -3.38162990E+01]))) species(name='peNt2O2H1O2', atoms='O:4 H:11 C:5', thermo=(NASA([300.00, 1000.00], [-9.48131990E+00, 1.57338660E-01, -2.25655380E-04, 1.67217100E-07, -4.72739750E-11, -2.67952390E+04, 7.51426490E+01]), NASA([1000.00, 5000.00], [ 1.43144150E+01, 3.87888670E-02, -1.27803990E-05, 1.93358730E-09, -1.11380780E-13, -3.03860430E+04, -3.38162990E+01]))) species(name='peNt2O2H3O2', atoms='O:4 H:11 C:5', thermo=(NASA([300.00, 1000.00], [-9.48131990E+00, 1.57338660E-01, -2.25655380E-04, 1.67217100E-07, -4.72739750E-11, -2.67952390E+04, 7.51426490E+01]), NASA([1000.00, 5000.00], [ 1.43144150E+01, 3.87888670E-02, -1.27803990E-05, 1.93358730E-09, -1.11380780E-13, -3.03860430E+04, -3.38162990E+01]))) species(name='peNt2O2H4O2', atoms='O:4 H:11 C:5', thermo=(NASA([300.00, 1000.00], [-9.46655650E+00, 1.57238970E-01, -2.25435900E-04, 1.67021180E-07, -4.72122850E-11, -2.70686900E+04, 7.50813100E+01]), NASA([1000.00, 5000.00], [ 1.43191030E+01, 3.87810000E-02, -1.27759600E-05, 1.93256210E-09, -1.11297510E-13, -3.06600560E+04, -3.38419170E+01]))) species(name='peNt2O2H5O2', atoms='O:4 H:11 C:5', thermo=(NASA([300.00, 1000.00], [-9.48131990E+00, 1.57338660E-01, -2.25655380E-04, 1.67217100E-07, -4.72739750E-11, -2.67952390E+04, 7.51426490E+01]), NASA([1000.00, 5000.00], [ 1.43144150E+01, 3.87888670E-02, -1.27803990E-05, 1.93358730E-09, -1.11380780E-13, -3.03860430E+04, -3.38162990E+01]))) species(name='peNt3O2H1O2', atoms='O:4 H:11 C:5', thermo=(NASA([300.00, 1000.00], [-9.48131990E+00, 1.57338660E-01, -2.25655380E-04, 1.67217100E-07, -4.72739750E-11, -2.67952390E+04, 7.51426490E+01]), NASA([1000.00, 5000.00], [ 1.43144150E+01, 3.87888670E-02, -1.27803990E-05, 1.93358730E-09, -1.11380780E-13, -3.03860430E+04, -3.38162990E+01]))) species(name='peNt3O2H2O2', atoms='O:4 H:11 C:5', thermo=(NASA([300.00, 1000.00], [-9.48803800E+00, 1.57383120E-01, -2.25774660E-04, 1.67346320E-07, -4.73193120E-11, -2.67920320E+04, 7.58661680E+01]), NASA([1000.00, 5000.00], [ 1.43020260E+01, 3.88047380E-02, -1.27799090E-05, 1.93169680E-09, -1.11125150E-13, -3.03791380E+04, -3.30526060E+01]))) species(name='peNt2O2H1*O', atoms='O:3 H:10 C:5', thermo=(NASA([300.00, 1000.00], [-9.83989860E+00, 1.50481550E-01, -2.32829910E-04, 1.84959810E-07, -5.52628030E-11, -4.07474120E+04, 7.59720390E+01]), NASA([1000.00, 5000.00], [ 6.94381240E+00, 4.50565370E-02, -1.72571320E-05, 2.95444750E-09, -1.88920020E-13, -4.21896450E+04, 4.57287830E+00]))) species(name='peNt3O2H1*O', atoms='O:3 H:10 C:5', thermo=(NASA([300.00, 1000.00], [-9.83989860E+00, 1.50481550E-01, -2.32829910E-04, 1.84959810E-07, -5.52628030E-11, -4.07474120E+04, 7.59720390E+01]), NASA([1000.00, 5000.00], [ 6.94381240E+00, 4.50565370E-02, -1.72571320E-05, 2.95444750E-09, -1.88920020E-13, -4.21896450E+04, 4.57287830E+00]))) species(name='peNt4O2H1*O', atoms='O:3 H:10 C:5', thermo=(NASA([300.00, 1000.00], [-9.83989860E+00, 1.50481550E-01, -2.32829910E-04, 1.84959810E-07, -5.52628030E-11, -4.07474120E+04, 7.59720390E+01]), NASA([1000.00, 5000.00], [ 6.94381240E+00, 4.50565370E-02, -1.72571320E-05, 2.95444750E-09, -1.88920020E-13, -4.21896450E+04, 4.57287830E+00]))) species(name='peNt1O2H2*O', atoms='O:3 H:10 C:5', thermo=(NASA([300.00, 1000.00], [-9.83989860E+00, 1.50481550E-01, -2.32829910E-04, 1.84959810E-07, -5.52628030E-11, -4.07474120E+04, 7.59720390E+01]), NASA([1000.00, 5000.00], [ 6.94381240E+00, 4.50565370E-02, -1.72571320E-05, 2.95444750E-09, -1.88920020E-13, -4.21896450E+04, 4.57287830E+00]))) species(name='peNt3O2H2*O', atoms='O:3 H:10 C:5', thermo=(NASA([300.00, 1000.00], [-9.83989860E+00, 1.50481550E-01, -2.32829910E-04, 1.84959810E-07, -5.52628030E-11, -4.07474120E+04, 7.59720390E+01]), NASA([1000.00, 5000.00], [ 6.94381240E+00, 4.50565370E-02, -1.72571320E-05, 2.95444750E-09, -1.88920020E-13, -4.21896450E+04, 4.57287830E+00]))) species(name='peNt4O2H2*O', atoms='O:3 H:10 C:5', thermo=(NASA([300.00, 1000.00], [-7.83750780E+00, 1.34819530E-01, -1.96952370E-04, 1.52013530E-07, -4.46929810E-11, -4.51372040E+04, 6.74641060E+01]), NASA([1000.00, 5000.00], [ 7.85792800E+00, 4.32161000E-02, -1.63146990E-05, 2.76672720E-09, -1.75858760E-13, -4.68352070E+04, -1.05187730E+00]))) species(name='peNt5O2H2*O', atoms='O:3 H:10 C:5', thermo=(NASA([300.00, 1000.00], [-9.83989860E+00, 1.50481550E-01, -2.32829910E-04, 1.84959810E-07, -5.52628030E-11, -4.07474120E+04, 7.59720390E+01]), NASA([1000.00, 5000.00], [ 6.94381240E+00, 4.50565370E-02, -1.72571320E-05, 2.95444750E-09, -1.88920020E-13, -4.21896450E+04, 4.57287830E+00]))) species(name='peNt1O2H3*O', atoms='O:3 H:10 C:5', thermo=(NASA([300.00, 1000.00], [-9.83989860E+00, 1.50481550E-01, -2.32829910E-04, 1.84959810E-07, -5.52628030E-11, -4.07474120E+04, 7.59720390E+01]), NASA([1000.00, 5000.00], [ 6.94381240E+00, 4.50565370E-02, -1.72571320E-05, 2.95444750E-09, -1.88920020E-13, -4.21896450E+04, 4.57287830E+00]))) species(name='peNt2O2H3*O', atoms='O:3 H:10 C:5', thermo=(NASA([300.00, 1000.00], [-9.83989860E+00, 1.50481550E-01, -2.32829910E-04, 1.84959810E-07, -5.52628030E-11, -4.07474120E+04, 7.59720390E+01]), NASA([1000.00, 5000.00], [ 6.94381240E+00, 4.50565370E-02, -1.72571320E-05, 2.95444750E-09, -1.88920020E-13, -4.21896450E+04, 4.57287830E+00]))) species(name='prCOCH3-1O2', atoms='O:3 H:9 C:5', thermo=(NASA([300.00, 1000.00], [-2.76113200E+00, 9.47410630E-02, -1.09276420E-04, 7.08870120E-08, -1.82888420E-11, -2.63021130E+04, 4.55783640E+01]), NASA([1000.00, 5000.00], [ 1.19150890E+01, 3.25198570E-02, -1.06701270E-05, 1.63316370E-09, -9.62998600E-14, -2.90615410E+04, -2.43468410E+01]))) species(name='pC4H8OH-2OO', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1000.00], [-1.79279180E+00, 8.13702570E-02, -8.09019310E-05, 4.26322500E-08, -8.43703310E-12, -3.04490790E+04, 4.02900110E+01]), NASA([1000.00, 3000.00], [ 1.63724240E+01, 1.81218820E-02, -1.48100930E-07, -1.79114900E-09, 3.15694840E-13, -3.45527460E+04, -4.96997750E+01]))) species(name='NC4H9COCH2O', atoms='O:2 H:11 C:6', thermo=(NASA([300.00, 1000.00], [-8.15672900E+00, 1.31972290E-01, -1.82963270E-04, 1.38452240E-07, -4.02551290E-11, -2.68478520E+04, 6.83223450E+01]), NASA([1000.00, 5000.00], [ 7.44470800E+00, 4.50690040E-02, -1.58620370E-05, 2.55388510E-09, -1.56154410E-13, -2.87432620E+04, -8.21185330E-01]))) species(name='NC4H9COCH2O2', atoms='O:3 H:11 C:6', thermo=(NASA([300.00, 1000.00], [-7.84026270E+00, 1.43144120E-01, -2.02947620E-04, 1.53927800E-07, -4.46411880E-11, -2.74107860E+04, 6.80794380E+01]), NASA([1000.00, 5000.00], [ 1.01468840E+01, 4.46900830E-02, -1.55083850E-05, 2.46286320E-09, -1.48590960E-13, -2.96829430E+04, -1.20717860E+01]))) species(name='sC4H8OH-1OO', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1000.00], [-1.79841200E+00, 8.14064680E-02, -8.09810810E-05, 4.27035300E-08, -8.45978490E-12, -3.04484130E+04, 4.03138590E+01]), NASA([1000.00, 3000.00], [ 1.63680420E+01, 1.81319810E-02, -1.56344090E-07, -1.78829870E-09, 3.15339940E-13, -3.45512700E+04, -4.96766140E+01]))) species(name='sC4H8OH-3OO', atoms='O:3 H:9 C:4', thermo=(NASA([300.00, 1000.00], [-4.53116890E+00, 1.00763680E-01, -1.22380150E-04, 7.90313840E-08, -1.96299610E-11, -3.22679420E+04, 5.10925780E+01]), NASA([1000.00, 3000.00], [ 1.78604670E+01, 1.33253640E-02, 5.58499640E-06, -4.15048690E-09, 6.33450600E-13, -3.68526810E+04, -5.74661750E+01]))) #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # OH*, CH*, C2* and CO2* reactions # OH* REACTIONS # N2O+H=OH*+N2 1.60E+14 0.00 50300 ! 30 Hidaka J. phy. chem., 89, 4903 # Reaction 1 three_body_reaction('H + O + M <=> OH* + M', [6.000000e+14, 0.0, 6940.0]) # 31 Petersen 1 AIAA Paper, n 2004-4164, 10 p. # Reaction 2 reaction('OH* + AR <=> OH + AR', [2.170000e+10, 0.5, 2060.0]) # 32 Paul et al. # Reaction 3 reaction('OH* + H2O <=> OH + H2O', [5.920000e+12, 0.5, -861.0]) # 33 Tamura et al. # Reaction 4 reaction('OH* + H <=> OH + H', [1.500000e+12, 0.5, 0.0]) # 34 Hidaka Bull. Chem. Soc. Jpn., 58,p 2911. # Reaction 5 reaction('OH* + H2 <=> OH + H2', [2.950000e+12, 0.5, -444.0]) # 35 Tamura et al. # Reaction 6 reaction('OH* + O2 <=> OH + O2', [2.100000e+12, 0.5, -482.0]) # 36 Tamura et al. # Reaction 7 reaction('OH* + O <=> OH + O', [1.500000e+12, 0.5, 0.0]) # 37 Hidaka Bull. Chem. Soc. Jpn., 58,p 2911. # Reaction 8 reaction('OH* + OH <=> OH + OH', [1.500000e+12, 0.5, 0.0]) # 38 Hidaka Bull. Chem. Soc. Jpn., 58,p 2911. # Reaction 9 reaction('OH* <=> OH', [1.400000e+06, 0.0, 0.0]) # 39 Hidaka Bull. Chem. Soc. Jpn., 58,p 2911. # Reaction 10 reaction('CH + O2 <=> OH* + CO', [3.240000e+14, -0.4, 4150.0]) # 40 Petersen IJCK 2006, 38, p 714. # Reaction 11 reaction('OH* + CO2 <=> OH + CO2', [2.750000e+12, 0.5, -968.0]) # 4 Tamura et al. # Reaction 12 reaction('OH* + CO <=> OH + CO', [3.230000e+12, 0.5, -787.0]) # Tamura et al. # Reaction 13 reaction('OH* + CH4 <=> OH + CH4', [3.360000e+12, 0.5, -635.0]) # Tamura et al. # CH* REACTIONS # Reaction 14 reaction('C2 + OH <=> CO + CH*', [1.110000e+13, 0.0, 0.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 15 reaction('C2H + O <=> CO + CH*', [6.200000e+12, 0.0, 0.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 16 reaction('C2H + O2 <=> CO2 + CH*', [2.170000e+10, 0.0, 0.0]) # Devriendt et al. Chem. Phys. Lett., 1996, vol 261, p 450-456. # Reaction 17 three_body_reaction('C + H + M <=> CH* + M', [3.630000e+13, 0.0, 0.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 18 reaction('CH* <=> CH', [1.860000e+06, 0.0, 0.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 19 reaction('CH* + AR <=> CH + AR', [4.000000e+10, 0.5, 0.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 20 reaction('CH* + O2 <=> CH + O2', [2.480000e+06, 2.14, -1720.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 21 reaction('CH* + H2O <=> CH + H2O', [5.300000e+13, 0.0, 0.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 22 reaction('CH* + H2 <=> CH + H2', [1.470000e+14, 0.0, 1360.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 23 reaction('CH* + CO2 <=> CH + CO2', [2.410000e-01, 4.3, -1694.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 24 reaction('CH* + CO <=> CH + CO', [2.440000e+12, 0.5, 0.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # Reaction 25 reaction('CH* + CH4 <=> CH + CH4', [1.730000e+13, 0.0, 167.0]) # Smith et al. Combustion and Flame 2002, vol 131, p 59. # C2* + C3 + C3H Reactions taken from Kathrotia et al. + Lauer thesis + Heghes thesis # CH2(s)+C=H2+C2* 2.40E+12 0.00 0 ! # C3+O=CO+C2* 5.20E+11 0.00 0 ! # C2*=C2 1.00E+07 0.00 0 ! # C2*+O2=C2+O2 4.80E+13 0.00 0 ! # C2*+CO2=C2+CO2 4.80E+13 0.00 0 ! # C2*+H2O=C2+H2O 4.80E+13 0.00 0 ! # C2*+N2=C2+N2 4.80E+13 0.00 0 ! # C2*+CO=C2+CO 4.80E+13 0.00 0 ! # C2*+CH4=C2+CH4 4.80E+13 0.00 0 ! # C2*+H=C2+H 4.80E+13 0.00 0 ! # C2*+H2=C2+H2 4.80E+13 0.00 0 ! # C2*+OH=C2+OH 4.80E+13 0.00 0 ! # C2*+AR=C2+AR 4.80E+13 0.00 0 ! # C3+H2=C3H+H 4.00E+05 0.00 22035 ! # C3+OH=CO+C2H 2.00E+13 0.00 0 ! # C3+O2=CO2+C2 9.00E+11 0.00 11019 ! # C3+O=CO+C2 1.00E+12 0.00 0 ! # !!C2H2+CH2=C3H3+H 1.21E+13 0.00 6627 ! # !!CH+C2H2 =C3H2+H 2.11E+14 0.00 -122 ! Already in base model # C3H2+O=HCO+C2H 4.00E+13 0.00 0 ! # !!C3H2+OH=HCO+C2H2 1.00E+13 0.00 0 ! # CH+C2H=C3H+H 5.00E+13 0.00 0 ! # C3H+H2=C3H2+H 4.00E+05 2.4 1002 ! # C3H+O=CO+C2H 4.00E+13 0.00 0 ! # C3H+OH=CO+C2H2 2.00E+13 0.00 0 ! # C3H+O2=CO+HCCO 3.00E+13 0.00 0 ! # CO2* REACTIONS published in Kopp et al. Appl Phys B (2012) 107:529538 # Reaction 26 three_body_reaction('CO + O + M <=> CO2* + M', [2.200000e+15, 0.0, 3700.0], efficiencies='CO:1.5 O2:6.0 AR:0.5 CO2:3.5 H2O:6.0 C2H6:3.0 CH4:2.0 H2:2.0') # Alternative constant: Sulzmann et al.The Journal of Chemical Physics 1965, 42, 3969-3979. # He/0.5/ # Reaction 27 reaction('CO2* + AR <=> CO2 + AR', [5.200000e+10, 0.5, 0.0]) # Reaction 28 reaction('CO2* + H2O <=> CO2 + H2O', [5.920000e+12, 0.5, -861.0]) # Reaction 29 reaction('CO2* + CO2 <=> CO2 + CO2', [2.750000e+12, 0.5, -968.0]) # Reaction 30 reaction('CO2* + CO <=> CO2 + CO', [3.230000e+12, 0.5, -787.0]) # Reaction 31 reaction('CO2* + H <=> CO2 + H', [1.500000e+12, 0.5, 0.0]) # Reaction 32 reaction('CO2* + H2 <=> CO2 + H2', [2.950000e+12, 0.5, -444.0]) # Reaction 33 reaction('CO2* + O2 <=> CO2 + O2', [2.100000e+12, 0.5, -482.0]) # Reaction 34 reaction('CO2* + O <=> CO2 + O', [1.500000e+12, 0.5, 0.0]) # Reaction 35 reaction('CO2* + OH <=> CO2 + OH', [1.500000e+12, 0.5, 0.0]) # Reaction 36 reaction('CO2* + CH4 <=> CO2 + CH4', [3.360000e+12, 0.5, -635.0]) # Reaction 37 reaction('CO2* <=> CO2', [1.400000e+06, 0.0, 0.0]) # ----------------------------------------------------------------------------------------------------------------- # --------------------------- P-DepeNdeNt rxNx: 10 Atm fits-------------------------------------------- # Reaction 38 reaction('CH3 + OH <=> CH2OH + H', [2.640000e+19, -1.8, 8068.0]) # (DEAN, 1BAR 87) # Reaction 39 reaction('CH3 + OH <=> CH3O + H', [5.740000e+12, -0.23, 13931.0]) # (DEAN, 1BAR 87) # Reaction 40 reaction('CH3 + OH <=> CH2(s) + H2O', [8.900000e+18, -1.8, 8067.0]) # (DEAN, 1BAR 87) # Reaction 41 reaction('CH3 + OH <=> CH2O + H2', [3.190000e+12, -0.53, 10810.0]) # (DEAN, 1BAR 87) # Reaction 42 reaction('C2H3 + O2 <=> CH2CHO + O', [2.460000e+15, -0.78, 3135.0]) # 1 atm/BOzelli&DeaN 1993, J. PHys.CHem,vOl.97,pp.4427-4441 # Reaction 43 reaction('C2H3 + O2 <=> CH2O + HCO', [1.090000e+23, -3.29, 3892.0]) # 1 atm/BOzelli&DeaN 1993, J. PHys.CHem,vOl.97,pp.4427-4441 # Reaction 44 reaction('C2H3 + O2 <=> CHOCHO + H', [1.910000e+18, -2.25, 2398.0]) # 1 atm/BOzelli&DeaN 1993, J. PHys.CHem,vOl.97,pp.4427-4441 # Reaction 45 reaction('C2H3 + O2 <=> C2H2 + HO2', [5.190000e+15, -1.26, 3310.0]) # 1 atm/BOzelli&DeaN 1993, J. PHys.CHem,vOl.97,pp.4427-4441 # Reaction 46 reaction('C2H2 + CH3 <=> C3H4-p + H', [2.560000e+09, 1.1, 13644.0]) # 99DAV/LAW RRKM 1 atm # Reaction 47 reaction('C2H2 + CH3 <=> C3H4-a + H', [5.140000e+09, 0.86, 22153.0]) # 99DAV/LAW RRKM 1 atm # Reaction 48 reaction('C2H2 + CH3 <=> C3H5-t', [4.990000e+22, -4.39, 18850.0]) # 99DAV/LAW RRKM 1 atm # Reaction 49 reaction('C2H2 + CH3 <=> C3H5-s', [3.200000e+35, -7.76, 13300.0]) # 99DAV/LAW RRKM 1 atm # Reaction 50 reaction('C2H2 + CH3 <=> C3H5-a', [2.680000e+53, -12.82, 35730.0]) # 99DAV/LAW RRKM 1 atm # Reaction 51 reaction('C3H4-p <=> C3H4-a', [5.150000e+60, -13.93, 91117.0]) # 99DAV/LAW RRKM 1 atm # Reaction 52 reaction('C3H4-a + H <=> C3H5-s', [5.400000e+29, -6.09, 16300.0]) # 99DAV/LAW RRKM 1 atm # Reaction 53 reaction('C3H4-a + H <=> C3H5-t', [9.460000e+42, -9.43, 11190.0]) # 99DAV/LAW RRKM 1 atm # Reaction 54 reaction('C3H4-a + H <=> C3H5-a', [1.520000e+59, -13.54, 26949.0]) # 99DAV/LAW RRKM 1 atm # Reaction 55 reaction('C3H4-p + H <=> C3H4-a + H', [6.270000e+17, -0.91, 10079.0]) # 99DAV/LAW RRKM 1 atm # Reaction 56 reaction('C3H4-p + H <=> C3H5-t', [1.660000e+47, -10.58, 13690.0]) # 99DAV/LAW RRKM 1 atm # Reaction 57 reaction('C3H4-p + H <=> C3H5-s', [5.500000e+28, -5.74, 4300.0]) # 99DAV/LAW RRKM 1 atm # Reaction 58 reaction('C3H4-p + H <=> C3H5-a', [4.910000e+60, -14.37, 31644.0]) # 99DAV/LAW RRKM 1 atm # Reaction 59 reaction('C3H5-a + O2 <=> C2H3CHO + OH', [3.360000e+05, 1.81, 19190.0]) # Lee & BOzzelli 2005 # Reaction 60 reaction('C3H5-a + O2 <=> C3H4-a + HO2', [2.060000e+04, 2.19, 9590.0]) # Lee & BOzzelli 2005-8kCal # Reaction 61 reaction('C3H5-a + O2 <=> CH2CHO + CH2O', [3.080000e+09, 0.37, 10910.0]) # Lee & BOzzelli 2005-6kCal # Reaction 62 reaction('C3H5-a + O2 <=> C2H2 + CH2O + OH', [9.710000e+20, -2.7, 24980.0]) # Lee & BOzzelli 2005 # Reaction 63 reaction('C3H5-a <=> C3H5-t', [7.060000e+56, -14.08, 75868.0]) # 99DAV/LAW RRKM 1 atm # Reaction 64 reaction('C3H5-a <=> C3H5-s', [5.000000e+51, -13.02, 73300.0]) # 99DAV/LAW RRKM 1 atm # Reaction 65 reaction('C3H5-t <=> C3H5-s', [1.500000e+48, -12.71, 53900.0]) # 99DAV/LAW RRKM 1 atm # ********************************************************************************************* # ****************************************** BASE C0 ****************************************** # ********************************************************************************************* # Reaction 66 three_body_reaction('H2 + M <=> H + H + M', [4.577000e+19, -1.4, 104380.0], efficiencies='CO:1.9 H2O:12.0 CO2:3.8 H2:2.5') # Reaction 67 three_body_reaction('O + O + M <=> O2 + M', [6.165000e+15, -0.5, 0.0], efficiencies='CO:1.9 H2O:12.0 CO2:3.8 H2:2.5') # Reaction 68 three_body_reaction('O + H + M <=> OH + M', [4.714000e+18, -1.0, 0.0], efficiencies='CO:1.9 H2O:12.0 CO2:3.8 H2:2.5') # AR/0.75/ He/0.75/ # Reaction 69 reaction('H + O2 <=> O + OH', [1.040000e+14, 0.0, 15286.0]) # ================================================================================= # MAIN BATH GAS IS N2 (COmmeNt tHis reaCtiON OtHerwise) # Reaction 70 falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', kf=[4.650840e+12, 0.44, 0.0], kf0=[6.366000e+20, -1.72, 524.8], efficiencies='CO:1.9 H2O:14.0 O2:0.78 CO2:3.8 H2:2.0', falloff=Troe(A=0.5, T3=1e-30, T1=1e+30)) # ================================================================================= # Reaction 71 three_body_reaction('H2O + M <=> H + OH + M', [6.064000e+27, -3.322, 120790.0], efficiencies='CO:1.9 O2:1.5 N2:2.0 H2O:0.0 CO2:3.8 H2:3.0') # He/1.10/ # Reaction 72 reaction('O + H2 <=> H + OH', [3.818000e+12, 0.0, 7948.0], options='duplicate') # Reaction 73 reaction('O + H2 <=> H + OH', [8.792000e+14, 0.0, 19170.0], options='duplicate') # Reaction 74 reaction('H2 + OH <=> H2O + H', [2.160000e+08, 1.51, 3430.0]) # Reaction 75 reaction('OH + OH <=> O + H2O', [3.340000e+04, 2.42, -1930.0]) # Reaction 76 falloff_reaction('H2O2 (+ M) <=> OH + OH (+ M)', kf=[2.000000e+12, 0.9, 48749.0], kf0=[2.490000e+24, -2.3, 48749.0], efficiencies='CO:2.8 O2:1.2 H2O2:7.7 N2:1.5 H2O:7.5 CO2:1.6 H2:3.7', falloff=Troe(A=0.43, T3=1e-30, T1=1e+30)) # He/0.65/ # Reaction 77 reaction('HO2 + OH <=> H2O + O2', [1.930000e+20, -2.49, 584.0], options='duplicate') # Burke et al., PrOC.COmbust.INst. 34(2012) # Reaction 78 reaction('HO2 + OH <=> H2O + O2', [1.210000e+09, 1.24, -1307.0], options='duplicate') # Burke et al., PrOC.COmbust.INst. 34(2012) # Reaction 79 reaction('HO2 + O <=> O2 + OH', [2.850000e+10, 1.0, -723.93]) # Reaction 80 reaction('HO2 + H <=> H2 + O2', [2.750000e+06, 2.09, -1451.0]) # Reaction 81 reaction('HO2 + H <=> OH + OH', [7.079000e+13, 0.0, 295.0]) # Reaction 82 reaction('HO2 + HO2 <=> H2O2 + O2', [4.200000e+14, 0.0, 11982.0], options='duplicate') # Reaction 83 reaction('HO2 + HO2 <=> H2O2 + O2', [1.300000e+11, 0.0, -1629.3], options='duplicate') # Reaction 84 reaction('H2O2 + OH <=> HO2 + H2O', [1.740000e+12, 0.0, 318.0], options='duplicate') # Reaction 85 reaction('H2O2 + OH <=> HO2 + H2O', [7.590000e+13, 0.0, 7270.0], options='duplicate') # Reaction 86 reaction('H2O2 + H <=> HO2 + H2', [4.820000e+13, 0.0, 7950.0]) # Reaction 87 reaction('H2O2 + H <=> H2O + OH', [2.410000e+13, 0.0, 3970.0]) # Reaction 88 reaction('H2O2 + O <=> OH + HO2', [9.550000e+06, 2.0, 3970.0]) # Reaction 89 reaction('H2O + H2O <=> H + OH + H2O', [1.006000e+26, -2.44, 120180.0]) # ********************************************************************************************* # ****************************************** BASE C1 ****************************************** # ********************************************************************************************* # ************* # CO reaCtiONs # Reaction 90 reaction('CO + HO2 <=> CO2 + OH', [1.150000e+05, 2.278, 17550.0]) # (HONgyaN SuN et al, PCI 31-p439 (2007) # Reaction 91 three_body_reaction('CO + O + M <=> CO2 + M', [2.830000e+13, 0.0, -4540.0], efficiencies='CO:1.875 C2H6:16.25 CO2:3.75 H2O:16.25 CH4:16.25 H2:2.5') # AR/0.75/ # Reaction 92 reaction('CO + O2 <=> CO2 + O', [2.530000e+12, 0.0, 47700.0]) # Reaction 93 reaction('CO + OH <=> CO2 + H', [7.046000e+04, 2.053, -355.67], options='duplicate') # 06JOS/WANG # Reaction 94 reaction('CO + OH <=> CO2 + H', [5.757000e+12, -0.664, 331.83], options='duplicate') # 06JOS/WANG # ************** # HCO reaCtiONs # Reaction 95 three_body_reaction('HCO + M <=> H + CO + M', [1.850000e+17, -1.0, 17090.0], efficiencies='CO:1.875 C2H6:16.25 CO2:3.75 H2O:16.25 CH4:16.25 H2:1.9') # TimONeN et al., J.PHys.CHem. 91(1987)5325- # AR/1.0/ He/1.25/ # Reaction 96 reaction('HCO + OH <=> CO + H2O', [1.000000e+14, 0.0, 0.0]) # (BOWMAN 70) # Reaction 97 reaction('HCO + O <=> CO + OH', [3.000000e+13, 0.0, 0.0]) # (BROWNE 69) # Reaction 98 reaction('HCO + O <=> CO2 + H', [3.000000e+13, 0.0, 0.0]) # (WARNATZ 84) # Reaction 99 reaction('HCO + H <=> CO + H2', [7.224000e+13, 0.0, 0.0]) # (GUTMAN 86) # Reaction 100 reaction('HCO + O2 <=> CO + HO2', [7.580000e+12, 0.0, 410.0]) # TimONeN et al., J.PHys.CHem. 92(1988)651- # Reaction 101 reaction('HCO + HO2 <=> CO2 + OH + H', [3.000000e+13, 0.0, 0.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 102 reaction('HCO + HCO <=> CH2O + CO', [1.810000e+13, 0.0, 0.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 103 reaction('HCO + HCO <=> H2 + CO + CO', [3.000000e+12, 0.0, 0.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # ************************ # CH2O (fOrmaldeHyde) reaCtiONs # Reaction 104 falloff_reaction('H + HCO (+ M) <=> CH2O (+ M)', kf=[1.090000e+12, 0.48, -260.0], kf0=[2.470000e+24, -2.57, 425.0], efficiencies='CO:1.5 C2H6:3.0 CH4:2.0 H2O:6.0 CO2:2.0 H2:2.0', falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0)) # AR/ .70/ # Reaction 105 reaction('CH2O + OH <=> HCO + H2O', [3.432000e+09, 1.18, -447.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 106 reaction('CH2O + HO2 <=> HCO + H2O2', [1.120000e+06, 2.0, 12000.0]) # (HIDAKA 1993/4) # Reaction 107 reaction('CH2O + O <=> HCO + OH', [1.807000e+13, 0.0, 3088.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 108 reaction('CH2O + H <=> HCO + H2', [2.190000e+08, 1.77, 3000.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 109 reaction('CH2O + O2 <=> HCO + HO2', [1.230000e+06, 3.0, 52000.0]) # (HIDAKA1993) # **************** # CH3OH reaCtiONs # Reaction 110 falloff_reaction('CH3OH (+ M) <=> CH2OH + H (+ M)', kf=[2.690000e+16, -0.08, 98940.0], kf0=[2.340000e+40, -6.33, 103100.0], falloff=Troe(A=0.773, T3=693.0, T1=5333.0, T2=1e-10)) # (HELD 98) # Reaction 111 falloff_reaction('CH3OH (+ M) <=> CH3 + OH (+ M)', kf=[1.900000e+16, -0.0, 91730.0], kf0=[2.950000e+44, -7.35, 95760.0], falloff=Troe(A=0.414, T3=279.0, T1=5459.0, T2=1e-10)) # (HELD 98) # Reaction 112 reaction('CH3OH + O2 <=> CH2OH + HO2', [2.050000e+13, 0.0, 44910.0]) # (TSANG 87) # Reaction 113 reaction('CH3OH + O2 <=> CH3O + HO2', [2.500000e+12, 0.0, 55000.0]) # MILAN # Reaction 114 reaction('CH3OH + HO2 <=> CH2OH + H2O2', [1.130000e+13, 0.0, 19360.0]) # (ARONOWITZ 79)*2 # Reaction 115 reaction('CH3OH + OH <=> CH2OH + H2O', [7.100000e+06, 1.8, -596.0]) # BOtt aNd COHeN, IJCK, 23:1075 (1991) # Reaction 116 reaction('CH3OH + OH <=> CH3O + H2O', [1.000000e+06, 2.1, 496.7]) # BOtt aNd COHeN, IJCK, 23:1075 (1991) # Reaction 117 reaction('CH3OH + O <=> CH2OH + OH', [1.630000e+13, 0.0, 5030.0]) # (KEIL 81) # Reaction 118 reaction('CH3OH + H <=> CH2OH + H2', [1.440000e+13, 0.0, 6095.0]) # (HELD 94) # Reaction 119 reaction('CH3OH + H <=> CH3O + H2', [3.600000e+12, 0.0, 6095.0]) # (HELD 94) # Reaction 120 reaction('CH3OH + H <=> CH3 + H2O', [1.700000e+13, 0.0, 5311.0]) # CRIBB 1992 *3 (COMBUST. & FLAME 88 p186) # Reaction 121 reaction('CH3OH + CH2O <=> CH3O + CH3O', [1.549000e+12, 0.0, 79570.0]) # (PITZ 84) # Reaction 122 reaction('CH3OH + CH3 <=> CH2OH + CH4', [3.566000e+11, 0.0, 8663.0]) # (DOMBROWSKY89 DAG) # Reaction 123 reaction('CH3OH + CH3 <=> CH3O + CH4', [4.677000e+05, 2.328, 12764.0]) # (DOMBROWSKY89 DAG) # **************** # CH2OH reaCtiONs # Reaction 124 three_body_reaction('CH2OH + M <=> CH2O + H + M', [1.000000e+14, 0.0, 25100.0], efficiencies='CO:1.875 C2H6:16.25 CO2:3.75 H2O:1.0 CH4:16.25 H2:2.5') # (WARNATZ 84) # AR/0.75/ # Reaction 125 reaction('CH2OH + H <=> CH2O + H2', [3.000000e+13, 0.0, 0.0]) # (WARNATZ 84) # Reaction 126 reaction('CH2OH + O2 <=> CH2O + HO2', [2.410000e+14, 0.0, 5017.0], options='duplicate') # (GROTHEER88) # Reaction 127 reaction('CH2OH + O2 <=> CH2O + HO2', [1.510000e+15, -1.0, 0.0], options='duplicate') # (GROTHEER88) # Reaction 128 reaction('CH2OH + O <=> CH2O + OH', [4.220000e+13, 0.0, 0.0]) # TsaNg, JPC Ref. Data, 16:471 (1987) # Reaction 129 reaction('CH2OH + OH <=> CH2O + H2O', [2.410000e+13, 0.0, 0.0]) # TsaNg, JPC Ref. Data, 16:471 (1987) # Reaction 130 reaction('CH2OH + HO2 <=> CH2O + H2O2', [1.200000e+13, 0.0, 0.0]) # TsaNg, JPC Ref. Data, 16:471 (1987) # Reaction 131 reaction('CH2OH + HCO <=> CH3OH + CO', [1.500000e+13, 0.0, 0.0]) # FriedriCHs et al. (2004) # Reaction 132 reaction('CH2OH + CH2O => CH3OH + HCO', [1.292000e-01, 4.56, 6596.0]) # Reaction 133 reaction('CH3OH + HCO => CH2OH + CH2O', [9.630000e+03, 2.9, 13110.0]) # Reaction 134 reaction('CH2OH + CH3O <=> CH3OH + CH2O', [4.000000e+12, 0.0, 0.0]) # MILAN # Reaction 135 reaction('CH2OH + CH2OH <=> CH2O + CH3OH', [4.000000e+12, 0.0, 0.0]) # MILAN # *********************** # CH3O reaCtiONs # Reaction 136 three_body_reaction('CH3O + M <=> CH2O + H + M', [4.880000e+15, 0.0, 22773.0], efficiencies='CO:1.875 C2H6:16.25 CO2:3.75 H2O:16.25 CH4:16.25 H2:2.5') # (WANTUCK 88) # AR/0.75/ # Reaction 137 reaction('CH3O + HO2 <=> CH2O + H2O2', [3.000000e+11, 0.0, 0.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 138 reaction('CH3O + OH <=> CH2O + H2O', [1.000000e+13, 0.0, 0.0]) # (MILLER 82) # Reaction 139 reaction('CH3O + O <=> CH2O + OH', [1.300000e+13, 0.0, 0.0]) # (ZELLNER 87) # Reaction 140 reaction('CH3O + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0]) # (HOYERMANN 81) # Reaction 141 reaction('CH3O + O2 <=> CH2O + HO2', [2.350000e+10, 0.0, 1788.0]) # DeMOre et al., JPL PubliCatiON 97-4(1997)1-266 # CH3O+O2=CH2O+HO2 4.710E+10 0.0 2290.0 !OrlaNdO et al., CHem.Rev. 103(2003)4657-4689 # Reaction 142 reaction('CH3O + CH2O <=> CH3OH + HCO', [1.150000e+11, 0.0, 1280.0]) # (KAISER 86) # Reaction 143 reaction('CH3O + CO <=> CH3 + CO2', [1.570000e+13, 0.0, 11804.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 144 reaction('CH3O + HCO <=> CH3OH + CO', [9.000000e+13, 0.0, 0.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 145 reaction('CH3O + C2H5 <=> CH2O + C2H6', [2.410000e+13, 0.0, 0.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 146 reaction('CH3O + C2H3 <=> CH2O + C2H4', [2.410000e+13, 0.0, 0.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 147 reaction('CH3O + C2H4 <=> CH2O + C2H5', [1.200000e+11, 0.0, 7000.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 148 reaction('CH3OH + CH3O <=> CH3OH + CH2OH', [3.010000e+11, 0.0, 4070.0]) # (TSANG 87) # ************** # CH4 reaCtiONs # Reaction 149 reaction('CH3 + HO2 <=> CH4 + O2', [1.189000e+05, 2.228, -3022.0]) # Jasper et al., PrOC.COmb.INst. 32(2009)279-286 # Reaction 150 falloff_reaction('CH4 (+ M) <=> CH3 + H (+ M)', kf=[2.400000e+16, 0.0, 104913.0], kf0=[4.500000e+17, 0.0, 90800.0], falloff=Troe(A=0.64, T3=1e-15, T1=3195.0, T2=12126.0)) # Reaction 151 reaction('CH4 + H <=> CH3 + H2', [2.250000e+04, 3.0, 8756.6]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 152 reaction('CH4 + O <=> CH3 + OH', [6.920000e+08, 1.56, 8490.0]) # BaulCH 92 # Reaction 153 reaction('CH4 + OH <=> CH3 + H2O', [1.600000e+06, 2.1, 2462.0]) # WARNatz 84 # Reaction 154 reaction('CH4 + CH2 <=> CH3 + CH3', [4.300000e+12, 0.0, 10038.0]) # BOHlaNd et al., Ber.BuNseNges.PHys.CHem. 89(1985)1110- # ************** # CH3 reaCtiONs # Reaction 155 falloff_reaction('H + CH2 (+ M) <=> CH3 (+ M)', kf=[6.000000e+14, 0.0, 0.0], kf0=[1.040000e+26, -2.76, 1600.0], efficiencies='CO:1.5 C2H6:3.0 CH4:2.0 H2O:6.0 CO2:2.0 H2:2.0', falloff=Troe(A=0.562, T3=91.0, T1=5836.0, T2=8552.0)) # AR/ .70/ # Reaction 156 falloff_reaction('CH + H2 (+ M) <=> CH3 (+ M)', kf=[1.970000e+12, 0.43, -370.0], kf0=[4.820000e+25, -2.8, 590.0], efficiencies='CO:1.5 C2H6:3.0 CH4:2.0 H2O:6.0 CO2:2.0 H2:2.0', falloff=Troe(A=0.578, T3=122.0, T1=2535.0, T2=9365.0)) # AR/ .70/ # Reaction 157 reaction('CH3 + HO2 <=> CH3O + OH', [1.000000e+12, 0.2688, -687.5]) # Jasper et al., PrOC.COmb.INst. 32(2009)279-286 # Reaction 158 reaction('CH3 + H2O2 <=> CH4 + HO2', [6.100000e+09, 0.0, -596.0]) # Reaction 159 reaction('CH3 + O <=> H + CH2O', [5.060000e+13, 0.0, 0.0]) # GRI3.0 # Reaction 160 reaction('CH3 + O2 <=> CH2O + OH', [6.380000e+11, 0.0, 13510.0]) # SriNivasaN et al., J.PHys.CHem.A 111(2007)11589-11591 # Reaction 161 reaction('CH3 + O2 <=> CH3O + O', [1.320000e+14, 0.0, 31398.0]) # BaulCH 92 # Reaction 162 reaction('CH3 + CH3 <=> C2H5 + H', [3.010000e+13, 0.0, 13513.0]) # BaulCH 92 # Reaction 163 falloff_reaction('CH3 + CH3 (+ M) <=> C2H6 (+ M)', kf=[9.210000e+16, -1.174, 635.8], kf0=[1.135000e+36, -5.246, 1705.0], falloff=Troe(A=0.405, T3=1120.0, T1=69.6, T2=1000000000000000.0)) # Reaction 164 reaction('CH3 + CH3O <=> CH4 + CH2O', [2.409000e+13, 0.0, 0.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 165 reaction('CH3 + CH2OH <=> CH4 + CH2O', [2.410000e+12, 0.0, 0.0]) # TsaNg, J.PHys.CHem.Ref.Data 16(1987)471- # Reaction 166 falloff_reaction('CH3 + O2 (+ M) <=> CH3O2 (+ M)', kf=[7.830000e+08, 1.2, 0.0], kf0=[5.800000e+25, -3.3, 0.0], falloff=Troe(A=0.664, T3=100000.0, T1=10.0)) # BaulCH 92 # Reaction 167 reaction('CH3 + H <=> CH2 + H2', [6.030000e+13, 0.0, 15100.0]) # BaulCH 92 # Reaction 168 reaction('CH3 + OH <=> CH2 + H2O', [7.230000e+13, 0.0, 2780.0]) # BaulCH et al., J.PHys.CHem.Ref.Data 23(1994)847-1033 # Reaction 169 reaction('CH3 + HCO <=> CO + CH4', [1.210000e+14, 0.0, 0.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 170 reaction('CH3 + CH2O <=> HCO + CH4', [7.800000e-08, 6.1, 1970.0]) # BaulCH et al., J.PHys.CHem.Ref.Data 23(1994)847-1033 # ************** # CH2 reaCtiONs # Reaction 171 reaction('CH2 + OH <=> CH + H2O', [1.130000e+07, 2.0, 3000.0]) # Reaction 172 reaction('CH2 + OH <=> CH2O + H', [2.500000e+13, 0.0, 0.0]) # Reaction 173 reaction('CH2 + O <=> CO + H + H', [5.000000e+13, 0.0, 0.0]) # Reaction 174 reaction('CH2 + O <=> CO + H2', [6.000000e+13, 0.0, 0.0]) # Reaction 175 reaction('CH2 + H <=> CH + H2', [3.500000e+14, 0.0, 0.0]) # Reaction 176 reaction('CH2 + O2 <=> HCO + OH', [4.300000e+10, 0.0, -500.0]) # Reaction 177 reaction('CH2 + O2 <=> CO2 + H2', [3.450000e+11, 0.0, 1000.0]) # Reaction 178 reaction('CH2 + O2 <=> CO2 + H + H', [1.600000e+12, 0.0, 1000.0]) # Reaction 179 reaction('CH2 + O2 <=> CO + H2O', [1.870000e+10, 0.0, -1000.0]) # Reaction 180 reaction('CH2 + O2 <=> CO + OH + H', [8.640000e+10, 0.0, -500.0]) # Reaction 181 reaction('CH2 + O2 <=> CH2O + O', [5.000000e+13, 0.0, 9000.0]) # Reaction 182 reaction('CH2 + CO2 <=> CH2O + CO', [1.100000e+11, 0.0, 1000.0]) # Reaction 183 reaction('CH2 + CH2 <=> C2H2 + H2', [3.200000e+13, 0.0, 0.0]) # Reaction 184 reaction('CH2 + CH2 <=> C2H2 + H + H', [4.000000e+13, 0.0, 0.0]) # Reaction 185 reaction('CH2 + CH3 <=> C2H4 + H', [4.000000e+13, 0.0, 0.0]) # Reaction 186 reaction('CH2 + CH <=> C2H2 + H', [4.000000e+13, 0.0, 0.0]) # Reaction 187 reaction('CH2 + C2H6 <=> CH3 + C2H5', [6.500000e+12, 0.0, 7911.0]) # Reaction 188 reaction('CH2 + C2H2 <=> H + C3H3', [1.200000e+13, 0.0, 6620.0]) # Reaction 189 reaction('CH2 + C2H4 <=> C3H6', [4.300000e+12, 0.0, 10038.0]) # *************** # CH2(S) reaCtiONs # Reaction 190 three_body_reaction('CH2(s) + M <=> CH2 + M', [1.000000e+13, 0.0, 0.0], efficiencies='CO:1.875 C2H6:16.25 CO2:3.75 H2O:16.25 CH4:16.25 H2:2.5') # AR/0.75/ # Reaction 191 reaction('CH2(s) + O2 <=> CO + OH + H', [3.000000e+13, 0.0, 0.0]) # Reaction 192 reaction('CH2(s) + H2 <=> CH3 + H', [7.000000e+13, 0.0, 0.0]) # Reaction 193 reaction('CH2(s) + H <=> CH2 + H', [2.000000e+14, 0.0, 0.0]) # Reaction 194 reaction('CH2(s) + H <=> CH + H2', [3.000000e+13, 0.0, 0.0]) # Reaction 195 reaction('CH2(s) + O <=> CO + H + H', [1.500000e+13, 0.0, 0.0]) # Reaction 196 reaction('CH2(s) + O <=> CO + H2', [1.500000e+13, 0.0, 0.0]) # Reaction 197 reaction('CH2(s) + OH <=> CH2O + H', [3.000000e+13, 0.0, 0.0]) # Reaction 198 reaction('CH2(s) + HO2 <=> CH2O + OH', [3.000000e+13, 0.0, 0.0]) # Reaction 199 reaction('CH2(s) + H2O2 <=> CH3O + OH', [3.000000e+13, 0.0, 0.0]) # Reaction 200 falloff_reaction('CH2(s) + H2O (+ M) <=> CH3OH (+ M)', kf=[4.820000e+17, -1.2, 1145.0], kf0=[1.880000e+38, -6.36, 5040.0], efficiencies='CO:1.875 C2H6:16.25 CO2:3.75 H2O:16.25 CH4:16.25 H2:2.5', falloff=Troe(A=0.6027, T3=208.0, T1=3922.0, T2=10180.0)) # AR/0.75/ # Reaction 201 reaction('CH2(s) + CH2O <=> CH3 + HCO', [1.200000e+12, 0.0, 0.0]) # Reaction 202 reaction('CH2(s) + HCO <=> CH3 + CO', [1.800000e+13, 0.0, 0.0]) # Reaction 203 reaction('CH2(s) + CH3 <=> C2H4 + H', [1.800000e+13, 0.0, 0.0]) # Reaction 204 reaction('CH2(s) + CH4 <=> CH3 + CH3', [4.000000e+13, 0.0, 0.0]) # Reaction 205 reaction('CH2(s) + C2H6 <=> CH3 + C2H5', [1.200000e+14, 0.0, 0.0]) # Reaction 206 reaction('CH2(s) + C2H4 <=> C3H5-a + H', [1.300000e+14, 0.0, 0.0]) # Reaction 207 reaction('CH2(s) + C2H2 <=> C3H3 + H', [1.800000e+14, 0.0, 0.0]) # Reaction 208 reaction('CH2(s) + H2O <=> CH2 + H2O', [3.000000e+13, 0.0, 0.0]) # Reaction 209 reaction('CH2(s) + CO2 <=> CH2O + CO', [3.000000e+12, 0.0, 0.0]) # Reaction 210 reaction('CH2(s) + CH2CO <=> C2H4 + CO', [1.600000e+14, 0.0, 0.0]) # ************* # CH reaCtiONs # Reaction 211 reaction('CH + OH <=> HCO + H', [3.000000e+13, 0.0, 0.0]) # Reaction 212 reaction('CH + O <=> CO + H', [5.700000e+13, 0.0, 0.0]) # GRI # Reaction 213 reaction('CH + H <=> C + H2', [1.100000e+14, 0.0, 0.0]) # GRI # Reaction 214 reaction('CH + O2 <=> HCO + O', [1.000000e+13, 0.0, 0.0]) # Reaction 215 reaction('CH + O2 <=> CO + OH', [1.000000e+13, 0.0, 0.0]) # Reaction 216 reaction('CH + CO2 <=> HCO + CO', [3.400000e+12, 0.0, 690.0]) # Reaction 217 reaction('CH + H2O <=> CH2O + H', [1.710000e+13, -0.0, -755.0]) # Reaction 218 reaction('CH + CH4 <=> C2H4 + H', [6.000000e+13, 0.0, 0.0]) # Reaction 219 reaction('CH + CH3 <=> C2H3 + H', [3.000000e+13, 0.0, 0.0]) # Reaction 220 reaction('CH + CH2O <=> CH2CO + H', [9.460000e+13, 0.0, -515.0]) # MiLLER 1992 # Reaction 221 reaction('C + OH <=> CO + H', [5.000000e+13, 0.0, 0.0]) # GRI # Reaction 222 reaction('C + O2 <=> CO + O', [5.800000e+13, 0.0, 576.0]) # GRI # ***************************** # CH3O2 reaCtiONs # Reaction 223 reaction('CH3O2 + HO2 <=> CH3O2H + O2', [2.903000e+11, 0.0, 1552.0]) # RaveNtOs-DuraN 2007 # Reaction 224 reaction('CH3O2 + CH2O <=> HCO + CH3O2H', [1.990000e+12, 0.0, 11660.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 225 reaction('CH3O2 + CH4 <=> CH3 + CH3O2H', [1.810000e+11, 0.0, 18480.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 226 reaction('CH3O2 + CH3OH <=> CH2OH + CH3O2H', [1.800000e+12, 0.0, 13712.0]) # Reaction 227 reaction('CH3O2 + HO2 <=> CH2O + H2O + O2', [9.640000e+08, 0.0, 3440.0]) # ElrOd et al., INt.J.CHem.KiNet. 33(2006)363-376 # Reaction 228 reaction('CH3O2 + CH3O2 <=> CH2O + CH3OH + O2', [1.050000e+09, 0.0, -3589.0]) # Reaction 229 reaction('CH3O2 + CH3O2 <=> CH3O + CH3O + O2', [4.460000e+11, 0.0, 1030.0]) # AtkiNsON et al., UIPAC(2001) # Reaction 230 reaction('CH3O2 + CH3 <=> CH3O + CH3O', [5.060000e+12, 0.0, -1411.0]) # Keiffer et al., J.CHem.SOC.FARaday TraNs.2 84(1988)505- # Reaction 231 reaction('CH3O2 + OH <=> CH3OH + O2', [6.030000e+13, 0.0, 0.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 232 reaction('CH3O2 + H <=> CH3O + OH', [9.600000e+13, 0.0, 0.0]) # Reaction 233 reaction('CH3O2 + H <=> CH4 + O2', [2.110000e+10, 1.02, 16600.0]) # BOgdaNCHikOv et al., CHem.PHys.Lett. 385(2004)486-490 # Reaction 234 reaction('CH3O2 + H2O2 <=> CH3O2H + HO2', [2.410000e+12, 0.0, 9936.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 235 reaction('CH3O2 + O <=> CH3O + O2', [3.610000e+13, 0.0, 0.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 236 reaction('CH3O2 + CH3O <=> CH3O2H + CH2O', [3.010000e+11, 0.0, 0.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 237 reaction('CH3O2 + CH2OH <=> CH2O + CH3O2H', [1.210000e+13, 0.0, 0.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 238 reaction('CH3O2 + H2 <=> CH3O2H + H', [3.010000e+13, 0.0, 26030.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # ***************************** # CH3O2H reaCtiONs # Reaction 239 falloff_reaction('CH3O2H (+ M) <=> CH3O + OH (+ M)', kf=[4.050000e+19, -1.153, 44250.0], kf0=[3.891000e+42, -7.502, 46756.0], falloff=Troe(A=0.8375, T3=36562.0, T1=498.8, T2=9990.0)) # Jasper et al., PrOC.COmb.INst. 32(2009)279-286 # Reaction 240 reaction('CH3O2H + OH <=> CH3O2 + H2O', [1.140000e+12, 0.0, -380.0]) # AtkiNsON et al., UIPAC(2001) # Reaction 241 reaction('CH3O2H + O <=> OH + CH3O2', [2.000000e+13, 0.0, 4750.0]) # BaulCH et al., J.PHys.CHem.Ref.Data 23(1994)847-1033 # Reaction 242 reaction('CH3O2H + H <=> CH3O + H2O', [7.300000e+10, 0.0, 1860.0]) # !!!!!!!!!!!!!!!!!!!! # MetHyl FOrmate # !!!!!!!!!!!!!!!!!!!! # Reaction 243 falloff_reaction('CH3OCHO (+ M) <=> CH2OCHO + H (+ M)', kf=[2.690000e+16, -0.1, 98940.0], kf0=[2.340000e+40, -6.33, 103100.0], falloff=Troe(A=0.773, T3=693.0, T1=5333.0, T2=1e-10)) # as MeOH # Reaction 244 reaction('CH3OCO + H <=> CH3OCHO', [1.000000e+14, 0.0, 0.0]) # 1 rNC7*: H +fragm # Reaction 245 reaction('CH3OCHO <=> OCHO + CH3', [3.210000e+17, -0.5, 79970.0]) # WestbrOOk et al., # Reaction 246 three_body_reaction('HCO + CH3O + M <=> CH3OCHO + M', [1.500000e+13, 0.0, 0.0]) # asDMC Glaude et al., PrOC.COmbust.INst. 31 (2005) 1111-1118 # Reaction 247 reaction('CH3OCHO + O2 <=> CH2OCHO + HO2', [3.000000e+13, 0.0, 52000.0]) # WestbrOOk et al., # Reaction 248 reaction('CH3OCHO + O2 <=> CH3OCO + HO2', [2.000000e+13, 0.0, 49700.0]) # WestbrOOk et al., # Reaction 249 falloff_reaction('CH3OCHO (+ M) <=> CH3OH + CO (+ M)', kf=[7.490000e+14, 0.0, 68710.0], kf0=[4.050000e+15, 0.0, 52980.0]) # CHaNg et al., J.PHys.CHem.A (2007) # Reaction 250 falloff_reaction('CH3OCHO (+ M) <=> CH4 + CO2 (+ M)', kf=[4.460000e+13, 0.0, 68240.0], kf0=[1.690000e+15, 0.0, 51110.0]) # CHaNg et al., J.PHys.CHem.A (2007) # Reaction 251 reaction('CH3OCHO + O <=> CH2OCHO + OH', [9.800000e+05, 2.4, 4750.0]) # WestbrOOk et al., # Reaction 252 reaction('CH3OCHO + O <=> CH3OCO + OH', [5.510000e+05, 2.5, 2830.0]) # WestbrOOk et al., # Reaction 253 reaction('CH3OCHO + H <=> CH2OCHO + H2', [1.420000e+07, 2.05, 8880.0]) # GOOd et al. # Reaction 254 reaction('CH3OCHO + H <=> CH3OCO + H2', [2.720000e+07, 1.94, 7880.0]) # GOOd et al. # Reaction 255 reaction('CH3OCHO + OH <=> CH2OCHO + H2O', [2.130000e+06, 2.0, 1460.0]) # GOOd et al. # Reaction 256 reaction('CH3OCHO + OH <=> CH3OCO + H2O', [1.610000e+06, 1.87, 30.0]) # GOOd et al. # Reaction 257 reaction('CH3OCHO + HO2 <=> CH2OCHO + H2O2', [9.640000e+10, 0.0, 12580.0]) # as MeOH # Reaction 258 reaction('CH3OCHO + HO2 <=> CH3OCO + H2O2', [9.640000e+03, 2.6, 13910.0]) # WestbrOOk et al., # Reaction 259 reaction('CH3OCHO + CH3 <=> CH2OCHO + CH4', [1.391000e+01, 3.35, 11520.0]) # GOOd et al. # Reaction 260 reaction('CH3OCHO + CH3 <=> CH3OCO + CH4', [6.564000e+01, 3.32, 10010.0]) # GOOd et al. # Reaction 261 reaction('CH3OCHO + CH3O <=> CH2OCHO + CH3OH', [3.010000e+11, 0.0, 4070.0]) # as MeOH # Reaction 262 reaction('CH3OCHO + CH3O <=> CH3OCO + CH3OH', [1.620000e+12, 0.0, 8190.0]) # HerrON # Reaction 263 reaction('CH3OCHO + HCO <=> CH2OCHO + CH2O', [1.020000e+05, 2.5, 18430.0]) # WestbrOOk et al., # Reaction 264 reaction('CH3OCHO + HCO <=> CH3OCO + CH2O', [5.400000e+06, 1.9, 17010.0]) # WestbrOOk et al., # Reaction 265 reaction('CH3OCHO + CH3O2 <=> CH2OCHO + CH3O2H', [2.380000e+04, 2.5, 16490.0]) # WestbrOOk et al., # Reaction 266 reaction('CH3OCHO + CH3O2 <=> CH3OCO + CH3O2H', [4.820000e+03, 2.6, 13910.0]) # WestbrOOk et al., # Reaction 267 reaction('CH2OCHO <=> CH3OCO', [2.620000e+11, 0.0, 38180.0]) # WestbrOOk et al., # Reaction 268 reaction('CH3OCO => CH3 + CO2', [4.840000e+10, 1.11, 15887.0]) # Reaction 269 reaction('CH3 + CO2 => CH3OCO', [3.570000e+04, 2.485, 37247.0]) # HuyNH aNd ViOli J.Org.CHem. 73 (2008) 94-101 # Reaction 270 reaction('CH3OCO => CH3O + CO', [8.020000e+11, 0.65, 21123.0]) # Reaction 271 reaction('CH3O + CO => CH3OCO', [1.350000e+04, 2.31, 7883.0]) # HuyNH aNd ViOli J.Org.CHem. 73 (2008) 94-101 # Reaction 272 reaction('CH2OCHO <=> CH2O + HCO', [1.640000e+22, -2.33, 31950.0]) # DOOley et al., COmbust. Flame, 153 (2008) 2-32 # ********************************************************************************************* # ****************************************** BASE C2 ****************************************** # ********************************************************************************************* # ********************** # C2H6 (etHaNe) reaCtiONs # Reaction 273 reaction('C2H6 + HO2 <=> C2H5 + H2O2', [8.000000e+11, 0.0, 17600.0]) # Reaction 274 reaction('C2H6 + CH3O2 <=> C2H5 + CH3O2H', [1.940000e+01, 3.64, 17100.0]) # CARsteNseN et al., PrOC.COmbust.INst. 30(2005)995-1003 # Reaction 275 reaction('C2H6 + C2H5O2 <=> C2H5 + C2H5O2H', [8.600000e+00, 3.76, 17200.0]) # CARsteNseN et al., PrOC.COmbust.INst. 30(2005)995-1003 # Reaction 276 reaction('C2H6 + OH <=> C2H5 + H2O', [5.110000e+06, 2.06, 854.0]) # Reaction 277 reaction('C2H6 + O <=> C2H5 + OH', [9.990000e+08, 1.5, 5803.0]) # (92BAU/COB) # Reaction 278 reaction('C2H6 + H <=> C2H5 + H2', [5.250000e+14, 0.0, 12800.0]) # (CAO/BACK84) # Reaction 279 reaction('C2H6 + O2 <=> C2H5 + HO2', [1.000000e+13, 0.0, 51000.0]) # (73 TAY/DON) # Reaction 280 reaction('C2H6 + CH3O <=> C2H5 + CH3OH', [3.020000e+11, 0.0, 7000.0]) # (BENSON 82) # Reaction 281 reaction('C2H6 + CH3 <=> C2H5 + CH4', [7.536000e+00, 3.727, 9883.0]) # (FIT 93) # Reaction 282 reaction('C2H6 + HCO <=> CH2O + C2H5', [4.700000e+04, 2.7, 18235.0]) # Reaction 283 reaction('C2H6 + CH => C2H5 + CH2', [1.100000e+14, 0.0, -260.0]) # Reaction 284 reaction('C2H5 + CH2 => C2H6 + CH', [3.829000e+10, 0.56, 440.0]) # ********************* # C2H5 (etHyl) reaCtiONs # Reaction 285 reaction('C2H5 + O2 <=> CH3CH2O + O', [1.100000e+13, -0.21, 27937.0]) # Reaction 286 reaction('C2H5 + HO2 <=> CH3CH2O + OH', [1.900000e+12, 0.0, -1200.0]) # Reaction 287 reaction('C2H5 + HO2 <=> C2H4 + H2O2', [1.790000e+12, 0.0, 0.0]) # DObis et BeNsON (1993) # Reaction 288 reaction('C2H5 + OH <=> C2H4 + H2O', [2.409000e+13, 0.0, 0.0]) # (TSANG HAMPSON 86) # Reaction 289 reaction('C2H5 + OH => CH3 + CH2O + H', [2.409000e+13, 0.0, 0.0]) # (TSANG HAMPSON 86) # Reaction 290 reaction('C2H5 + O <=> CH2O + CH3', [1.610000e+13, 0.0, 0.0]) # (TSANG HAMPSON 86) # Reaction 291 reaction('C2H5 + O <=> CH3CHO + H', [8.020000e+13, 0.0, 0.0]) # (TSANG HAMPSON 86) # Reaction 292 reaction('C2H5 + O <=> C2H4 + OH', [3.170000e+12, 0.03, -390.0]) # HARdiNg et al., PrOC.COmbust.INst. 30(2005)985-993 # Reaction 293 reaction('C2H5 + H <=> C2H4 + H2', [1.820000e+12, 0.0, 0.0]) # (TSANG HAMPSON 86) # Reaction 294 reaction('C2H5 + CH3 <=> C2H4 + CH4', [1.144000e+12, 0.0, 0.0]) # (BAULCH 92) # Reaction 295 reaction('C2H5 + C2H5 <=> C2H4 + C2H6', [1.400000e+12, 0.0, 0.0]) # (WARNATZ 84) # Reaction 296 falloff_reaction('H + C2H5 (+ M) <=> C2H6 (+ M)', kf=[5.210000e+17, -0.99, 1580.0], kf0=[1.990000e+41, -7.08, 6685.0], efficiencies='CO:1.5 C2H6:3.0 CO2:2.0 H2O:6.0 CH4:2.0 H2:2.0', falloff=Troe(A=0.8422, T3=125.0, T1=2219.0, T2=6882.0)) # GRI 3.0 # Reaction 297 reaction('C2H5 + HCO <=> C2H6 + CO', [1.210000e+14, 0.0, 0.0]) # (TSANG HAMPSON 86) # Reaction 298 reaction('C2H5 + O2 <=> C2H5O2', [9.420000e+36, -8.01, 6098.0]) # CARsteNseN et al., J.PHys.CHem.A 109(2005)2264-2281 # Reaction 299 reaction('C2H5 + O2 <=> CH3CHO + OH', [1.940000e+12, -0.476, 7765.0]) # CARsteNseN et al., J.PHys.CHem.A 109(2005)2264-2281 # Reaction 300 reaction('C2H5 + O2 <=> C2H4 + HO2', [2.430000e+17, -1.9, 4430.0], options='duplicate') # CARsteNseN et al., J.PHys.CHem.A 109(2005)2264-2281 # Reaction 301 reaction('C2H5 + O2 <=> C2H4O2H', [8.840000e+37, -9.33, 10159.0]) # CARsteNseN et al., J.PHys.CHem.A 109(2005)2264-2281 # Reaction 302 reaction('C2H5 + O2 <=> C2H4 + HO2', [1.020000e+20, -2.97, 8639.0], options='duplicate') # CARsteNseN et al., J.PHys.CHem.A 109(2005)2264-2281 # Reaction 303 reaction('C2H5 + O2 <=> C2H4O1,2 + OH', [1.930000e+20, -3.08, 8636.0]) # CARsteNseN et al., J.PHys.CHem.A 109(2005)2264-2281 # Reaction 304 reaction('C2H5O2 <=> CH3CHO + OH', [2.130000e+41, -9.81, 45919.0]) # CARsteNseN et al., J.PHys.CHem.A 109(2005)2264-2281 # Reaction 305 reaction('C2H5O2 <=> C2H4 + HO2', [6.460000e+30, -6.06, 35147.0], options='duplicate') # CARsteNseN et al., J.PHys.CHem.A 109(2005)2264-2281 # Reaction 306 reaction('C2H5O2 <=> C2H4O2H', [4.550000e+51, -13.3, 44125.0]) # CARsteNseN et al., J.PHys.CHem.A 109(2005)2264-2281 # Reaction 307 reaction('C2H5O2 <=> C2H4 + HO2', [4.470000e+42, -10.1, 44734.0], options='duplicate') # CARsteNseN et al., J.PHys.CHem.A 109(2005)2264-2281 # Reaction 308 reaction('C2H5O2 <=> C2H4O1,2 + OH', [3.010000e+42, -10.0, 44609.0]) # CARsteNseN et al., J.PHys.CHem.A 109(2005)2264-2281 # Reaction 309 reaction('C2H4O2H <=> CH3CHO + OH', [3.100000e+37, -10.1, 28588.0]) # CARsteNseN et al., J.PHys.CHem.A 109(2005)2264-2281 # Reaction 310 reaction('C2H4O2H <=> C2H4 + HO2', [5.650000e+41, -10.9, 26490.0], options='duplicate') # CARsteNseN et al., J.PHys.CHem.A 109(2005)2264-2281 # Reaction 311 reaction('C2H4O2H <=> C2H4 + HO2', [6.580000e+41, -9.7, 23023.0], options='duplicate') # CARsteNseN et al., J.PHys.CHem.A 109(2005)2264-2281 # Reaction 312 reaction('C2H4O2H <=> C2H4O1,2 + OH', [1.490000e+41, -9.51, 22589.0]) # CARsteNseN et al., J.PHys.CHem.A 109(2005)2264-2281 # ********************** # ETHENE C2H4 reaCtiONs # Reaction 313 falloff_reaction('C2H4 + H (+ M) <=> C2H5 (+ M)', kf=[3.973000e+09, 1.283, 1292.0], kf0=[2.791000e+18, 0.0, 755.0], efficiencies='CO:1.875 H2O:16.25 C2H6:16.25 CO2:3.75 CH4:16.25', falloff=Troe(A=0.76, T3=40.0, T1=1025.0)) # (94BAU/COB) # Reaction 314 reaction('C2H4 + H2 => CH3 + CH3', [3.767000e+12, 0.83, 84710.0]) # Reaction 315 reaction('CH3 + CH3 => C2H4 + H2', [1.000000e+14, 0.0, 32000.0]) # Reaction 316 reaction('C2H4 + HO2 => C2H4O1,2 + OH', [2.230000e+12, 0.0, 17190.0]) # Reaction 317 reaction('C2H4O1,2 + OH => C2H4 + HO2', [3.518000e+17, -1.16, 39670.0]) # Reaction 318 falloff_reaction('C2H4 (+ M) <=> H2 + C2H2 (+ M)', kf=[8.000000e+12, 0.44, 86770.0], kf0=[1.580000e+51, -9.3, 97800.0], efficiencies='CO:1.5 C2H6:3.0 CH4:2.0 H2O:6.0 CO2:2.0 H2:2.0', falloff=Troe(A=0.7345, T3=180.0, T1=1035.0, T2=5417.0)) # GRI3.0 # AR/ .70/ # Reaction 319 falloff_reaction('H + C2H3 (+ M) <=> C2H4 (+ M)', kf=[6.080000e+12, 0.27, 280.0], kf0=[1.400000e+30, -3.86, 3320.0], efficiencies='CO:1.5 C2H6:3.0 CH4:2.0 H2O:6.0 CO2:2.0 H2:2.0', falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0)) # GRI3.0 # AR/ .70/ # Reaction 320 reaction('C2H4 + OH <=> C2H3 + H2O', [2.024000e+13, 0.0, 5936.0]) # (TULLY 88) # Reaction 321 reaction('C2H4 + O <=> CH3 + HCO', [1.200000e+08, 1.44, 530.0]) # (FONTIJN 87) # Reaction 322 reaction('C2H4 + O <=> CH2CHO + H', [2.000000e+08, 1.44, 530.0]) # (FONTIJN 87) # Reaction 323 reaction('C2H4 + H <=> C2H3 + H2', [1.000000e+14, 0.0, 15009.0]) # (MAN/LOU 88) # Reaction 324 reaction('C2H4 + O2 <=> C2H3 + HO2', [4.000000e+13, 0.0, 61500.0]) # (WALKER 77) # Reaction 325 reaction('C2H4 + CH3 <=> C2H3 + CH4', [6.630000e+00, 3.7, 9499.0]) # (TsaNg 86) # Reaction 326 reaction('C2H4 + CH3O => C2H3 + CH3OH', [1.200000e+11, 0.0, 6750.0]) # Reaction 327 reaction('C2H3 + CH3OH => C2H4 + CH3O', [1.000000e+10, 0.0, 9000.0]) # Reaction 328 reaction('C2H4 + HO2 <=> C2H3 + H2O2', [4.800000e+04, 2.5, 27622.0]) # SCOtt aNd Walker 2002 # Reaction 329 reaction('pC2H4OH <=> C2H4 + OH', [6.190000e+11, 0.0, 23650.0]) # Reaction 330 reaction('pC2H4OH <=> CH3CHO + H', [1.000000e+13, 0.0, 30000.0]) # Reaction 331 reaction('pC2H4OH + O2 <=> CH3CHO + HO2', [1.000000e+12, 0.0, 2500.0]) # ********************* # VINYL C2H3 reaCtiONs # Reaction 332 reaction('C2H3 + HO2 => CH3 + CO + OH', [3.000000e+13, 0.0, 0.0]) # (TSANG HAMPSON 86) # Reaction 333 reaction('C2H3 + OH <=> C2H2 + H2O', [3.000000e+13, 0.0, 0.0]) # (TSANG HAMPSON 86) # Reaction 334 reaction('C2H3 + H <=> C2H2 + H2', [3.000000e+13, 0.0, 0.0]) # (HEINEMANN 88) # Reaction 335 reaction('C2H3 + O <=> CH3 + CO', [1.500000e+13, 0.0, 0.0]) # (HEINEMANN 88) # Reaction 336 reaction('C2H3 + O <=> CH2CO + H', [1.500000e+13, 0.0, 0.0]) # (HEINEMANN 88) # Reaction 337 reaction('C2H3 + CH <=> CH2 + C2H2', [5.000000e+13, 0.0, 0.0]) # (MILLER 92) # Reaction 338 reaction('C2H3 + CH3 <=> C2H2 + CH4', [3.910000e+11, 0.0, 0.0]) # (TSANG/HAMPSON 86) # Reaction 339 reaction('C2H3 + C2H6 <=> C2H4 + C2H5', [1.500000e+13, 0.0, 10000.0]) # (HIDAKA 85) # Reaction 340 reaction('C2H3 + C2H <=> C2H2 + C2H2', [9.640000e+11, 0.0, 0.0]) # (TSANG/HAMPSON 86) # Reaction 341 reaction('C2H3 + HCO <=> C2H4 + CO', [9.034000e+13, 0.0, 0.0]) # (TSANG HAMPSON 86) # Reaction 342 reaction('C2H3 + CH2O <=> C2H4 + HCO', [5.420000e+03, 2.81, 5862.0]) # (TSANG HAMPSON 86) # Reaction 343 reaction('C2H3 + C2H3 <=> C2H2 + C2H4', [1.084000e+13, 0.0, 0.0]) # (FAHR 298K 90) # Reaction 344 reaction('C2H3 + CH2 <=> C3H4-a + H', [3.000000e+13, 0.0, 0.0]) # (MILLER 92) # Reaction 345 reaction('C2H3 + C2H2 <=> C4H4 + H', [2.000000e+12, 0.0, 5000.0]) # (89 FAHR/STE) # Reaction 346 reaction('C2H3 + C2H3 <=> C4H6', [5.000000e+13, 0.0, 0.0]) # (FAHR 298K 90 ) # Reaction 347 reaction('C2H3 + C2H4 <=> C4H6 + H', [1.200000e+12, 0.0, 4683.0]) # *************** # C2H2 reaCtiONs # Reaction 348 falloff_reaction('C2H2 + OH (+ M) <=> C2H2OH (+ M)', kf=[2.290000e+13, 0.0, 1808.0], kf0=[7.440000e+26, -3.1, 1808.0], falloff=Troe(A=0.17, T3=180.0, T1=50000.0, T2=12772.0)) # (FULLE: BER.BUNSENGES.P.C. 101, 1433 (1997) # Reaction 349 reaction('C2H2 + O2 <=> HCCO + OH', [2.000000e+08, 1.5, 30100.0]) # (mILLER 92) # Reaction 350 reaction('C2H2 + HO2 <=> CH2CO + OH', [6.090000e+09, 0.0, 7948.0]) # (TSANG 86) # Reaction 351 reaction('C2H2 + OH <=> C2H + H2O', [3.400000e+07, 2.0, 14000.0]) # (mILLER88) # Reaction 352 reaction('C2H2 + OH <=> CH3 + CO', [4.840000e-04, 4.0, -2000.0]) # (mILLER88) # Reaction 353 reaction('C2H2 + OH <=> CH2CO + H', [2.192000e-04, 4.5, -1000.0]) # (mILLER 88) # Reaction 354 reaction('C2H2 + OH <=> HCCOH + H', [5.059000e+05, 2.3, 13500.0]) # (mILLER 88) # Reaction 355 reaction('C2H2 + O <=> CH2 + CO', [1.980000e+04, 2.6, 656.0]) # (87mAH/FONT 0.3) # Reaction 356 reaction('C2H2 + O <=> HCCO + H', [4.620000e+04, 2.6, 656.0]) # (87mAH/FONT 0.7) # Reaction 357 falloff_reaction('C2H2 + H (+ M) <=> C2H3 (+ M)', kf=[2.340000e+15, -0.9, 3064.0], kf0=[2.254000e+40, -7.269, 6577.0], efficiencies='CO:2.0 H2O:5.0 CO2:3.0 H2:2.0', falloff=Troe(A=0.5, T3=675.0, T1=675.0)) # AR/0.75/ # ************** # C2H reaCtiONs # Reaction 358 reaction('C2H + H2 <=> C2H2 + H', [1.506000e+13, 0.0, 3100.0]) # (WARNATZ 84) # Reaction 359 reaction('C2H + OH <=> HCCO + H', [2.000000e+13, 0.0, 0.0]) # (mILLER 82) # Reaction 360 reaction('C2H + O <=> CO + CH', [1.000000e+13, 0.0, 0.0]) # (WARNATZ 84) # Reaction 361 reaction('C2H + O2 <=> CO + HCO', [2.410000e+12, 0.0, 0.0]) # (TSANG 86) # Reaction 362 falloff_reaction('H + C2H (+ M) <=> C2H2 (+ M)', kf=[1.000000e+17, -1.0, 0.0], kf0=[3.750000e+33, -4.8, 1900.0], efficiencies='CO:1.5 C2H6:3.0 CH4:2.0 H2O:6.0 CO2:2.0 H2:2.0', falloff=Troe(A=0.6464, T3=132.0, T1=1315.0, T2=5566.0)) # GRI3.0 # AR/0.7/ # *************** # C2H4O reaCtiONs # Reaction 363 reaction('C2H4O1,2 <=> CH4 + CO', [1.210000e+13, 0.0, 57200.0]) # (LIFSHITZ 83) # Reaction 364 reaction('C2H4O1,2 + O2 <=> C2H3O1,2 + HO2', [4.000000e+13, 0.0, 61500.0]) # (=C2H4+O2) # Reaction 365 reaction('C2H4O1,2 + H <=> C2H3 + H2O', [5.000000e+09, 0.0, 5000.0]) # (LIFSHITZ 83) # Reaction 366 reaction('C2H4O1,2 + H <=> C2H4 + OH', [9.510000e+10, 0.0, 5000.0]) # (LIFSHITZ 83) # Reaction 367 reaction('C2H4O1,2 + O <=> C2H3O1,2 + OH', [1.910000e+12, 0.0, 5250.0]) # (BOGAN 78) # Reaction 368 reaction('C2H4O1,2 + CH3 <=> CH4 + C2H3O1,2', [1.070000e+12, 0.0, 11830.0]) # (BALDWIN 84) # Reaction 369 reaction('C2H4O1,2 => CH3 + HCO', [3.630000e+13, 0.0, 57200.0]) # Reaction 370 reaction('CH3 + HCO => C2H4O1,2', [1.006000e+04, 1.549, -2750.0]) # Reaction 371 reaction('C2H4O1,2 => CH3CHO', [7.407000e+12, 0.0, 53800.0]) # Reaction 372 reaction('CH3CHO => C2H4O1,2', [9.013000e+10, 0.207, 80800.0]) # Reaction 373 reaction('C2H4O1,2 + OH => C2H3O1,2 + H2O', [1.780000e+13, 0.0, 3610.0]) # Reaction 374 reaction('C2H3O1,2 + H2O => C2H4O1,2 + OH', [1.347000e+10, 0.693, 24740.0]) # Reaction 375 reaction('C2H4O1,2 + H => C2H3O1,2 + H2', [8.000000e+13, 0.0, 9680.0]) # Reaction 376 reaction('C2H3O1,2 + H2 => C2H4O1,2 + H', [5.710000e+09, 0.799, 15920.0]) # Reaction 377 reaction('C2H4O1,2 + HO2 => C2H3O1,2 + H2O2', [1.130000e+13, 0.0, 30430.0]) # Reaction 378 reaction('C2H3O1,2 + H2O2 => C2H4O1,2 + HO2', [4.666000e+11, 0.104, 20670.0]) # Reaction 379 reaction('C2H4O1,2 + CH3O => C2H3O1,2 + CH3OH', [1.200000e+11, 0.0, 6750.0]) # Reaction 380 reaction('C2H3O1,2 + CH3OH => C2H4O1,2 + CH3O', [3.614000e+09, -0.95, 25480.0]) # Reaction 381 reaction('C2H4O1,2 + CH3O2 => C2H3O1,2 + CH3O2H', [1.130000e+13, 0.0, 30430.0]) # Reaction 382 reaction('C2H3O1,2 + CH3O2H => C2H4O1,2 + CH3O2', [9.078000e+12, -0.341, 19070.0]) # Reaction 383 reaction('C2H4O1,2 + C2H5O2 => C2H3O1,2 + C2H5O2H', [1.130000e+13, 0.0, 30430.0]) # Reaction 384 reaction('C2H3O1,2 + C2H5O2H => C2H4O1,2 + C2H5O2', [9.093000e+12, -0.341, 19080.0]) # **************** # C2H5O2 reaCtiONs # Reaction 385 reaction('C2H5O2 + H2O2 <=> C2H5O2H + HO2', [2.410000e+12, 0.0, 9936.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 386 reaction('C2H5O2 + CH3 <=> CH3CH2O + CH3O', [8.170000e+12, 0.0, -906.0]) # Reaction 387 reaction('C2H5O2 + HO2 => C2H5O2H + O2', [1.750000e+10, 0.0, -3275.0]) # Reaction 388 reaction('C2H5O2H + O2 => C2H5O2 + HO2', [3.763000e+13, -0.792, 33820.0]) # Reaction 389 reaction('C2H5O2 + CH2O <=> C2H5O2H + HCO', [1.990000e+12, 0.0, 11660.0]) # Reaction 390 reaction('C2H4 + C2H5O2 <=> C2H3 + C2H5O2H', [2.230000e+12, 0.0, 17190.0]) # Reaction 391 reaction('CH4 + C2H5O2 <=> CH3 + C2H5O2H', [1.810000e+11, 0.0, 18480.0]) # Reaction 392 reaction('CH3OH + C2H5O2 <=> CH2OH + C2H5O2H', [1.810000e+12, 0.0, 13710.0]) # Reaction 393 reaction('CH3O2 + C2H5O2 <=> O2 + CH3O + CH3CH2O', [7.740000e+10, 0.0, -61.0]) # Reaction 394 reaction('C2H5O2 + C2H5O2 <=> CH3CH2O + CH3CH2O + O2', [7.740000e+10, 0.0, -61.0]) # Reaction 395 reaction('C3H6 + C2H5O2 <=> C3H5-a + C2H5O2H', [3.240000e+11, 0.0, 14900.0]) # Reaction 396 reaction('C2H5O2 + C3H8 <=> C2H5O2H + NC3H7', [1.700000e+13, 0.0, 20460.0]) # Reaction 397 reaction('C2H5O2 + C3H8 <=> C2H5O2H + iC3H7', [2.000000e+12, 0.0, 17000.0]) # Reaction 398 reaction('C4H8-1 + C2H5O2 <=> C4H713 + C2H5O2H', [1.400000e+12, 0.0, 14900.0]) # **************** # C2H5O2H reaCtiONs # Reaction 399 reaction('C2H5O2H + O <=> OH + C2H5O2', [2.000000e+13, 0.0, 4750.0]) # Reaction 400 reaction('C2H5O2H + OH <=> C2H5O2 + H2O', [2.000000e+12, 0.0, -370.0]) # Reaction 401 reaction('C2H5O2H + H <=> CH3CHO + OH + H2', [3.200000e+13, 0.0, 7700.0]) # RaNzi 94 # Reaction 402 reaction('C2H5O2H + CH3 <=> CH3CHO + OH + CH4', [5.700000e+11, 0.0, 8700.0]) # RaNzi 94 # Reaction 403 reaction('C2H5O2H + C2H5 <=> CH3CHO + OH + C2H6', [3.400000e+11, 0.0, 11400.0]) # RaNzi 94 # Reaction 404 reaction('C2H5O2H + OH <=> CH3CHO + OH + H2O', [5.900000e+12, 0.0, 900.0]) # RaNzi 94 # Reaction 405 reaction('C2H5O2H + HCO <=> CH3CHO + OH + CH2O', [1.800000e+12, 0.0, 16700.0]) # RaNzi 94 # Reaction 406 reaction('C2H5O2H + CH3O <=> CH3CHO + OH + CH3OH', [6.300000e+11, 0.0, 5500.0]) # RaNzi 94 # Reaction 407 reaction('C2H5O2H + HO2 <=> CH3CHO + OH + H2O2', [8.000000e+11, 0.0, 16200.0]) # RaNzi 94 # Reaction 408 reaction('C2H5O2H => CH3CH2O + OH', [6.310000e+14, 0.0, 42300.0]) # Reaction 409 reaction('CH3CH2O + OH => C2H5O2H', [5.661000e+08, 1.033, -1705.0]) # LigHtfOOt et al., J.CHem.SOC.FARaday TraNs. 87(1991)3213-3220 # ***************** # CH2CHO reaCtiONs # Reaction 410 reaction('CH2CHO + O2 <=> CH2CO + HO2', [1.580000e+10, 0.0, 0.0]) # (MARINOV94) # Reaction 411 reaction('CH2CHO + O2 <=> CH2O + CO + OH', [2.510000e+10, 0.0, 0.0]) # (MARINOV94) # Reaction 412 reaction('CH2CHO + O2 <=> OH + CHOCHO', [2.510000e+11, 0.0, 14640.0]) # (MARINOV94) # Reaction 413 reaction('CH2CHO + O <=> CH2O + HCO', [3.980000e+13, 0.0, 0.0]) # (MARINOV94) # Reaction 414 reaction('CH2CHO + HO2 <=> CH2O + HCO + OH', [1.000000e+13, 0.0, 0.0]) # (MARINOV94) # Reaction 415 reaction('CH2CHO + OH <=> CH2CO + H2O', [2.000000e+13, 0.0, 0.0]) # Reaction 416 reaction('CH2CHO + H <=> CH2CO + H2', [4.000000e+13, 0.0, 0.0]) # MARiNOV 1996 # Reaction 417 reaction('CH2CHO + CH3 => C2H5 + CO + H', [4.900000e+14, -0.5, 0.0]) # (L) # Reaction 418 falloff_reaction('H + CH2CO (+ M) <=> CH2CHO (+ M)', kf=[4.860000e+11, 0.4, -1755.0], kf0=[1.012000e+42, -7.63, 3854.0], efficiencies='CO:1.5 C2H6:3.0 CO2:2.0 H2O:6.0 CH4:2.0 H2:2.0', falloff=Troe(A=0.465, T3=201.0, T1=1773.0, T2=5333.0)) # GRI3.0 # AR/0.70/ # Reaction 419 reaction('CH2CHO <=> CH3 + CO', [2.930000e+12, 0.29, 40330.0]) # SeNOsiaiN et al., J.PHys.CHem.A, 110 (2006) # Reaction 420 reaction('CH2CHO <=> CH3CO', [1.000000e+13, 0.0, 47100.0]) # COlket et al., IJCK 7 (1975) 223 # **************** # CH2CO reaCtiONs # Reaction 421 falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)', kf=[8.100000e+11, 0.5, 4510.0], kf0=[2.690000e+33, -5.11, 7095.0], efficiencies='CO:1.5 C2H6:3.0 CH4:2.0 H2O:6.0 CO2:2.0 H2:2.0', falloff=Troe(A=0.5907, T3=275.0, T1=1226.0, T2=5185.0)) # GRI 3.0 # AR/ .70/ # Reaction 422 reaction('CH2CO + O2 <=> CH2O + CO2', [2.000000e+13, 0.0, 61500.0]) # (DAGAUT 90 C2H4/2) # Reaction 423 reaction('CH2CO + HO2 => CH2O + CO + OH', [6.000000e+11, 0.0, 12738.0]) # (PILLING 90) # Reaction 424 reaction('CH2CO + O <=> CH2 + CO2', [1.760000e+12, 0.0, 1349.0]) # (WASHIDA 83) # Reaction 425 reaction('CH2CO + O <=> HCCO + OH', [1.000000e+13, 0.0, 8000.0]) # (MILLER 82) # Reaction 426 reaction('CH2CO + OH <=> HCO + CH2O', [2.800000e+13, 0.0, 0.0]) # VaNdOOreN et al., Symp.INt.COmbust.PrOC. 16(1977)1133- # Reaction 427 reaction('CH2CO + H <=> CH3 + CO', [1.970000e+07, 1.93, 1760.0]) # JOsHi et al.,JPCA, 109 (2005) 8016-8027 # Reaction 428 reaction('CH2CO + H <=> HCCO + H2', [1.800000e+14, 0.0, 8600.0]) # (HIDAKA94) # Reaction 429 reaction('CH2CO + CH3 <=> C2H5 + CO', [2.000000e+11, 0.0, 0.0]) # Reaction 430 reaction('CH2CO + CH3 <=> HCCO + CH4', [7.500000e+12, 0.0, 13000.0]) # (HIDAKA94) # Reaction 431 reaction('CH2CO + CH2 <=> HCCO + CH3', [1.000000e+12, 0.0, 0.0]) # (HIDAKA94) # Reaction 432 reaction('CH2CO + CH2 <=> C2H4 + CO', [3.600000e+13, 0.0, 11000.0]) # (HIDAKA94) # **************** # CHOCHO reaCtiONs # Reaction 433 falloff_reaction('CHOCHO (+ M) <=> CH2O + CO (+ M)', kf=[4.270000e+12, 0.0, 50600.0], kf0=[8.910000e+16, 0.0, 49200.0]) # mARiNOv 1995 # mARiNOv 1995 # Reaction 434 falloff_reaction('CHOCHO (+ M) <=> CO + CO + H2 (+ M)', kf=[1.072000e+14, 0.0, 55100.0], kf0=[2.570000e+16, 0.0, 38400.0]) # (MARINOV94, SAITO:JPC 88, 1182 (1984) # Reaction 435 reaction('CHOCHO + OH <=> CHOCO + H2O', [1.000000e+13, 0.0, 0.0]) # (MARINOV94) # Reaction 436 reaction('CHOCHO + O <=> CHOCO + OH', [7.240000e+12, 0.0, 1970.0]) # (MARINOV94) # Reaction 437 reaction('CHOCHO + H <=> CH2O + HCO', [1.000000e+12, 0.0, 0.0]) # (MARINOV94) # Reaction 438 reaction('CHOCHO + HO2 <=> CHOCO + H2O2', [1.700000e+12, 0.0, 10700.0]) # (MARINOV94) # Reaction 439 reaction('CHOCHO + CH3 <=> CHOCO + CH4', [1.740000e+12, 0.0, 8440.0]) # (MARINOV94) # Reaction 440 reaction('CHOCHO + O2 <=> HCO + CO + HO2', [6.300000e+13, 0.0, 30000.0]) # (MARINOV94) # Reaction 441 reaction('HCO + HCO <=> CHOCHO', [1.000000e+13, 0.0, 0.0]) # 9 ALLARA aNd sHaw # **************** # CHOCO reaCtiONs # Reaction 442 reaction('CHOCO <=> HCO + CO', [2.000000e+07, 0.0, 0.0]) # (MARINOV94) # Reaction 443 reaction('CHOCO + O2 <=> CO + CO + HO2', [3.980000e+12, 0.0, 30000.0]) # (MARINOV95) # **************** # C2H3O1,2 reaCtiONs # Reaction 444 reaction('C2H3O1,2 <=> CH2CO + H', [4.960000e+13, 0.0, 14860.0]) # JOsHi et al.,JPCA, 109 (2005) 8016-8027 # Reaction 445 reaction('C2H3O1,2 <=> CH3 + CO', [7.310000e+12, 0.0, 14280.0]) # JOsHi et al.,JPCA, 109 (2005) 8016-8027 # Reaction 446 reaction('C2H3O1,2 <=> CH3CO', [8.511000e+14, 0.0, 14000.0]) # (90WILK/CER) # Reaction 447 reaction('C2H3O1,2 <=> CH2CHO', [8.740000e+31, -6.9, 14990.0]) # JOsHi et al.,JPCA, 109 (2005) 8016-8027 # **************** # C2H2OH reaCtiONs # Reaction 448 reaction('C2H2OH <=> CH2CO + H', [5.000000e+15, 0.0, 28000.0]) # (MILLER82) # Reaction 449 reaction('C2H2OH + H <=> CH2CO + H2', [2.000000e+13, 0.0, 4000.0]) # (MILLER82) # Reaction 450 reaction('C2H2OH + O <=> CH2CO + OH', [2.000000e+13, 0.0, 4000.0]) # (MILLER82) # Reaction 451 reaction('C2H2OH + OH <=> CH2CO + H2O', [1.000000e+13, 0.0, 2000.0]) # (MILLER82) # Reaction 452 reaction('C2H2OH + O2 => HCO + CO2 + H2', [4.000000e+12, 0.0, -250.0]) # (GUTMANC2H3+O2) # **************** # HCCOH reaCtiONs # Reaction 453 reaction('HCCOH + H <=> CH2CO + H', [1.000000e+13, 0.0, 0.0]) # (mILLER 88) # **************** # HCCO reaCtiONs # Reaction 454 falloff_reaction('CH + CO (+ M) <=> HCCO (+ M)', kf=[5.000000e+13, 0.0, 0.0], kf0=[2.690000e+28, -3.74, 1936.0], efficiencies='CO:1.5 C2H6:3.0 CH4:2.0 H2O:6.0 CO2:2.0 H2:2.0', falloff=Troe(A=0.5757, T3=237.0, T1=1652.0, T2=5069.0)) # GRI 3.0 # AR/ .70/ # Reaction 455 reaction('HCCO + OH <=> HCO + CO + H', [1.000000e+13, 0.0, 0.0]) # (mILLER 82) # Reaction 456 reaction('HCCO + OH => HCO + HCO', [1.000000e+13, 0.0, 0.0]) # Reaction 457 reaction('HCO + HCO => HCCO + OH', [4.820000e+13, 0.0, 40360.0]) # Reaction 458 reaction('HCCO + O <=> CO + CO + H', [1.930000e+14, 0.0, 590.0]) # (VINCKIER 85) # Reaction 459 reaction('HCCO + H <=> CH2(s) + CO', [1.500000e+14, 0.0, 0.0]) # (88FRA/RAH) # Reaction 460 reaction('HCCO + O2 <=> CO2 + CO + H', [1.400000e+09, 1.0, 0.0]) # (MILLER 92) # Reaction 461 reaction('HCCO + O2 <=> CO + CO + OH', [1.600000e+12, 0.0, 854.0]) # JetSurf # Reaction 462 reaction('HCCO + CH2 <=> C2H + CH2O', [1.000000e+13, 0.0, 2000.0]) # (MILLER 82) # Reaction 463 reaction('HCCO + CH2 <=> C2H3 + CO', [3.000000e+13, 0.0, 0.0]) # (MILLER 82) # Reaction 464 reaction('HCCO + CH <=> C2H2 + CO', [5.000000e+13, 0.0, 0.0]) # (MILLER 92) # Reaction 465 reaction('HCCO + HCCO <=> C2H2 + CO + CO', [1.000000e+13, 0.0, 0.0]) # (MILLER 92) # Reaction 466 reaction('HCCO + O <=> CH + CO2', [2.950000e+13, 0.0, 1113.0]) # PEETERS 1995 # Reaction 467 reaction('HCCO + C2H2 <=> C3H3 + CO', [1.000000e+11, 0.0, 3000.0]) # (MILLER 92) # **************** # CH3CHO reaCtiONs # Reaction 468 reaction('CH3CHO <=> CH3 + HCO', [2.450000e+16, 0.0, 84128.0]) # Reaction 469 reaction('CH3CHO + HO2 <=> CH3CO + H2O2', [3.100000e+12, 0.0, 11920.0]) # (BAULCH92) # Reaction 470 reaction('CH3CHO + OH <=> CH3CO + H2O', [2.650000e+12, 0.0, -730.0]) # AtkiNsON et al., 2001 # Reaction 471 reaction('CH3CHO + O <=> CH3CO + OH', [5.850000e+12, 0.0, 1808.0]) # (BAULCH92) # Reaction 472 reaction('CH3CHO + H <=> CH3CO + H2', [1.200000e+14, 0.0, 7000.0]) # YasuNaga et al., INt.J.CHem.KiNet., 40 (2008) 73-102 # Reaction 473 reaction('CH3CHO + O2 <=> CH3CO + HO2', [3.000000e+13, 0.0, 39150.0]) # BAULCH92 # Reaction 474 reaction('CH3CHO + CH3 <=> CH3CO + CH4', [1.700000e+12, 0.0, 8440.0]) # (BEELY/HUNT76) # Reaction 475 reaction('CH3CHO + C2H5 <=> CH3CO + C2H6', [1.700000e+12, 0.0, 8440.0]) # idem CH3 # Reaction 476 reaction('CH3CHO + HCO <=> CH3CO + CH2O', [7.800000e+13, 0.0, 8440.0]) # (DAGAUT95) # Reaction 477 reaction('CH3CHO + O2 <=> CH2CHO + HO2', [1.000000e+13, 0.5, 46000.0]) # Reaction 478 reaction('CH2CHO + H <=> CH3CHO', [2.000000e+14, 0.0, 0.0]) # Reaction 479 reaction('CH3CHO + OH <=> CH2CHO + H2O', [1.600000e+13, 0.0, 2000.0]) # YasuNaga et al., INt.J.CHem.KiNet., 40 (2008) 73-102 # Reaction 480 reaction('CH3CHO + HO2 <=> CH2CHO + H2O2', [1.000000e+12, 0.0, 14000.0]) # YasuNaga et al., INt.J.CHem.KiNet., 40 (2008) 73-102 # **************** # CH3CO reaCtiONs # Reaction 481 three_body_reaction('CH3CO + M <=> CH3 + CO + M', [8.640000e+15, 0.0, 14400.0], efficiencies='CO:1.875 C2H6:16.25 CO2:3.75 H2O:16.25 CH4:16.25 H2:2.5') # (WILK89) # AR/0.75/ # Reaction 482 reaction('CH3CO + O2 <=> CH3CO3', [2.840000e+07, 2.37, 380.0]) # HOu et al., J.CHem.PHys. 122 (2005) 224304 # Reaction 483 reaction('CH3CO3 + HO2 <=> CH3CO3H + O2', [1.750000e+10, 0.0, -3275.0]) # Reaction 484 reaction('CH3CO3H <=> CH3CO2 + OH', [5.010000e+14, 0.0, 40150.0]) # Reaction 485 three_body_reaction('CH3CO2 + M <=> CH3 + CO2 + M', [4.400000e+15, 0.0, 10500.0]) # Reaction 486 reaction('CH3CO3 => CH2CO + HO2', [3.345000e+09, 1.0, 32500.0]) # 29/06* butaNal # Reaction 487 reaction('CH3CO + H => CH2CO + H2', [2.000000e+13, 0.0, 1e-10]) # Reaction 488 reaction('CH2CO + H2 => CH3CO + H', [7.270000e+09, 0.0, 83040.0]) # Reaction 489 reaction('CH3CO + O => CH2CO + OH', [2.000000e+13, 0.0, 1e-10]) # Reaction 490 reaction('CH2CO + OH => CH3CO + O', [7.270000e+09, 0.0, 83040.0]) # Reaction 491 reaction('CH3CO + CH3 => CH2CO + CH4', [5.000000e+13, 0.0, 1e-10]) # Reaction 492 reaction('CH2CO + CH4 => CH3CO + CH3', [7.270000e+09, 0.0, 83040.0]) # ************** # C2O reaCtiONs # Reaction 493 reaction('C2O + O2 <=> CO + CO + O', [2.000000e+13, 0.0, 0.0]) # (MILLER 92) # Reaction 494 reaction('C2O + OH <=> CO + CO + H', [2.000000e+13, 0.0, 0.0]) # (MILLER 92) # Reaction 495 reaction('C2O + O <=> CO + CO', [5.000000e+13, 0.0, 0.0]) # (MILLER 92) # Reaction 496 reaction('C2O + H <=> CH + CO', [5.000000e+13, 0.0, 0.0]) # (MILLER 92) # ************** # C2 reaCtiONs # Reaction 497 reaction('C2 + O2 <=> CO + CO', [5.000000e+13, 0.0, 0.0]) # (MILLER 92) # Reaction 498 reaction('C2 + OH <=> C2O + H', [5.000000e+13, 0.0, 0.0]) # (MILLER 92) # Reaction 499 reaction('C2 + H2 <=> C2H + H', [4.000000e+05, 2.4, 1000.0]) # (MILLER 92) # *************************** EtHaNOl SubmeCHaNism ************** # New etHaNOl added reaCtiON: CHem_etOH_updated2.iNp updated EtOH+OH,H,O,CH3 # Reaction 500 falloff_reaction('C2H5OH (+ M) <=> CH3 + CH2OH (+ M)', kf=[5.940000e+23, -1.68, 91163.0], kf0=[2.880000e+85, -18.9, 109914.0], efficiencies='CO:2.0 H2O:5.0 CO2:3.0 H2:2.0', falloff=Troe(A=0.5, T3=200.0, T1=890.0, T2=4600.0)) # MARiNOv 1998 # Reaction 501 falloff_reaction('C2H5OH (+ M) <=> C2H5 + OH (+ M)', kf=[1.250000e+23, -1.54, 96005.0], kf0=[3.252000e+85, -18.81, 114930.0], efficiencies='CO:2.0 H2O:5.0 CO2:3.0 H2:2.0', falloff=Troe(A=0.5, T3=300.0, T1=900.0, T2=5000.0)) # MARiNOv 1998 # Reaction 502 falloff_reaction('C2H5OH (+ M) <=> C2H4 + H2O (+ M)', kf=[2.790000e+13, 0.09, 66136.0], kf0=[2.570000e+83, -18.85, 86452.0], efficiencies='H2O:5.0', falloff=Troe(A=0.7, T3=350.0, T1=800.0, T2=3800.0)) # MARiNOv 1998 # Reaction 503 falloff_reaction('C2H5OH (+ M) <=> CH3CHO + H2 (+ M)', kf=[7.240000e+11, 0.095, 91007.0], kf0=[4.460000e+87, -19.42, 115586.0], efficiencies='H2O:5.0', falloff=Troe(A=0.9, T3=900.0, T1=1100.0, T2=3500.0)) # MARiNOv 1998 # Reaction 504 reaction('C2H5OH + O2 <=> pC2H4OH + HO2', [2.000000e+13, 0.0, 52800.0]) # Reaction 505 reaction('C2H5OH + O2 <=> CH3CHOH + HO2', [1.500000e+13, 0.0, 50150.0]) # Reaction 506 reaction('C2H5OH + C2H5 <=> pC2H4OH + C2H6', [5.000000e+10, 0.0, 13400.0]) # Reaction 507 reaction('C2H5OH + C2H5 <=> CH3CHOH + C2H6', [5.000000e+10, 0.0, 10400.0]) # Reaction 508 reaction('C2H5OH + OH <=> pC2H4OH + H2O', [6.200000e+03, 2.68, -576.0]) # Xu LiN pCi 2007 31 159-166 # Reaction 509 reaction('C2H5OH + OH <=> CH3CHOH + H2O', [1.306000e+05, 2.43, -1457.0]) # Xu LiN pCi 2007 31 159-166 # Reaction 510 reaction('C2H5OH + OH <=> CH3CH2O + H2O', [2.810000e+02, 2.97, -580.0]) # Xu LiN pCi 2007 31 159-166 # Reaction 511 reaction('C2H5OH + H <=> pC2H4OH + H2', [1.878000e+03, 3.2, 7150.0]) # PARk,ZHu,LiN, JCP 118, 9990-9996 (2003) # Reaction 512 reaction('C2H5OH + H <=> CH3CHOH + H2', [1.794000e+05, 2.53, 3420.0]) # PARk,ZHu,LiN, JCP 118, 9990-9996 (2003) # Reaction 513 reaction('C2H5OH + H <=> CH3CH2O + H2', [5.550000e-23, 10.6, -4459.0]) # PARk,ZHu,LiN, JCP 118, 9990-9996 (2003) # Reaction 514 reaction('C2H5OH + O <=> pC2H4OH + OH', [9.690000e+02, 3.23, 4658.0]) # Wu, Lee, Xu, LiN, JPCA 2007 # Reaction 515 reaction('C2H5OH + O <=> CH3CHOH + OH', [1.450000e+05, 2.41, 876.0]) # Wu, Lee, Xu, LiN, JPCA 2007 # Reaction 516 reaction('C2H5OH + O <=> CH3CH2O + OH', [1.460000e-03, 4.73, 1727.0]) # Wu, Lee, Xu, LiN, JPCA 2007 # Reaction 517 reaction('C2H5OH + CH3 <=> pC2H4OH + CH4', [3.300000e+02, 3.3, 12291.0]) # Xu,PARk,LiN, JCP 120, 6593-6599 (2004) # Reaction 518 reaction('C2H5OH + CH3 <=> CH3CHOH + CH4', [1.990000e+01, 3.37, 7635.0]) # Xu,PARk,LiN, JCP 120, 6593-6599 (2004) # Reaction 519 reaction('C2H5OH + CH3 <=> CH3CH2O + CH4', [2.035000e+00, 3.57, 7722.0]) # Xu,PARk,LiN, JCP 120, 6593-6599 (2004) # Reaction 520 reaction('C2H5OH + HO2 <=> CH3CHOH + H2O2', [8.200000e+03, 2.55, 10750.0]) # MARiNOv 1998 # Reaction 521 reaction('C2H5OH + HO2 <=> pC2H4OH + H2O2', [1.230000e+04, 2.55, 15750.0]) # MARiNOv 1998 # Reaction 522 reaction('C2H5OH + HO2 <=> CH3CH2O + H2O2', [2.500000e+12, 0.0, 24000.0]) # MARiNOv 1998 # *************** # CH3CH2O reaCtiONs # Reaction 523 reaction('CH3CH2O <=> CH3CHO + H', [5.430000e+15, -0.69, 22230.0]) # CurraN, INt.J.CHem.KiNet., 38 (2006) 250-275 # Reaction 524 reaction('CH3CH2O <=> CH3 + CH2O', [1.320000e+20, -2.02, 20750.0]) # CurraN, INt.J.CHem.KiNet., 38 (2006) 250-275 # Reaction 525 reaction('CH3CH2O + O2 <=> CH3CHO + HO2', [4.000000e+10, 0.0, 1100.0]) # HARtmaNN 1990 # Reaction 526 reaction('CH3CH2O + H <=> CH3CHO + H2', [1.000000e+13, 0.0, 0.0]) # Reaction 527 reaction('CH3CH2O + OH <=> CH3CHO + H2O', [1.000000e+13, 0.0, 0.0]) # MARiNOv 1998 # Reaction 528 reaction('CH3CH2O + HO2 <=> CH3CHO + H2O2', [3.000000e+11, 0.0, 0.0]) # Reaction 529 reaction('CH3CH2O + CO <=> C2H5 + CO2', [4.680000e+02, 3.16, 5380.0]) # MARiNOv 1998 # Reaction 530 reaction('CH3CHOH + O2 <=> CH3CHO + HO2', [1.000000e+13, 0.0, 5564.0]) # NatARajaN BHaskARaN pisstw 1982 13 834 # Reaction 531 reaction('CH3CHOH + CH3 <=> C3H6 + H2O', [1.000000e+13, 0.0, 0.0]) # MARiNOv 1998 # Reaction 532 reaction('CH3CHOH + O <=> CH3CHO + OH', [1.000000e+14, 0.0, 0.0]) # MARiNOv 1998 # Reaction 533 reaction('CH3CHOH + H <=> C2H4 + H2O', [3.000000e+13, 0.0, 0.0]) # MARiNOv 1998 # Reaction 534 reaction('CH3CHOH + H <=> CH3 + CH2OH', [3.000000e+13, 0.0, 0.0]) # MARiNOv 1998 # Reaction 535 reaction('CH3CHOH + HO2 <=> CH3CHO + OH + OH', [4.000000e+13, 0.0, 0.0]) # MARiNOv 1998 # Reaction 536 reaction('CH3CHOH + OH <=> CH3CHO + H2O', [5.000000e+12, 0.0, 0.0]) # MARiNOv 1998 # Reaction 537 three_body_reaction('CH3CHOH + M <=> CH3CHO + H + M', [1.000000e+14, 0.0, 25000.0]) # MARiNOv 1998 # ********************************************************************************************* # ****************************************** BASE C3 ****************************************** # ********************************************************************************************* # *********************** # C3H8 PrOpaNe reaCtiONs # Reaction 538 reaction('CH2 + C3H8 <=> CH3 + iC3H7', [2.190000e+12, 0.0, 6405.0]) # (DOBE 85) # Reaction 539 reaction('CH2 + C3H8 <=> CH3 + NC3H7', [1.790000e+12, 0.0, 6405.0]) # (DOBE 85) # Reaction 540 falloff_reaction('CH3 + C2H5 (+ M) <=> C3H8 (+ M)', kf=[4.900000e+14, -0.5, 0.0], kf0=[6.800000e+61, -13.42, 6000.0], falloff=Troe(A=1.0, T3=1000.0, T1=1434.0, T2=5329.0)) # DAVIS/LAW/WANG # Reaction 541 reaction('C3H8 + O2 <=> NC3H7 + HO2', [4.000000e+13, 0.0, 50872.0]) # (WALKER 75 EST) # Reaction 542 reaction('C3H8 + O2 <=> iC3H7 + HO2', [4.000000e+13, 0.0, 47500.0]) # (WALKER 75) # Reaction 543 reaction('C3H8 + HO2 <=> NC3H7 + H2O2', [4.760000e+04, 2.55, 16494.0]) # (TSANG 88) # Reaction 544 reaction('C3H8 + HO2 <=> iC3H7 + H2O2', [9.640000e+03, 2.6, 13910.0]) # (TSANG 88) # Reaction 545 reaction('C3H8 + OH <=> NC3H7 + H2O', [3.160000e+07, 1.8, 934.0]) # (COHEN 91) # Reaction 546 reaction('C3H8 + OH <=> iC3H7 + H2O', [7.080000e+06, 1.9, -159.0]) # (COHEN 91) # Reaction 547 reaction('C3H8 + O <=> NC3H7 + OH', [3.715000e+06, 2.4, 5505.0]) # (COHEN 86) # Reaction 548 reaction('C3H8 + O <=> iC3H7 + OH', [5.495000e+05, 2.5, 3140.0]) # (COHEN 86) # Reaction 549 reaction('C3H8 + H <=> NC3H7 + H2', [1.336000e+06, 2.54, 6756.0]) # (TSANG 88) # Reaction 550 reaction('C3H8 + H <=> iC3H7 + H2', [1.014000e+04, 2.88, 2931.0]) # (FITNIST) # Reaction 551 reaction('C3H8 + CH3 <=> NC3H7 + CH4', [3.000000e+12, 0.0, 11710.0]) # (WALKER 77 >) # Reaction 552 reaction('C3H8 + CH3 <=> iC3H7 + CH4', [8.070000e+11, 0.0, 10110.0]) # (WALKER 77*RTI*1.35) # Reaction 553 reaction('C3H8 + C2H5 <=> NC3H7 + C2H6', [3.160000e+11, 0.0, 12300.0]) # (ALLARA 80) # Reaction 554 reaction('C3H8 + C2H5 <=> iC3H7 + C2H6', [5.010000e+10, 0.0, 10400.0]) # (ALLARA 80) # Reaction 555 reaction('C3H8 + C2H3 <=> NC3H7 + C2H4', [6.000000e+02, 3.3, 10502.0]) # (TSANG 88) # Reaction 556 reaction('C3H8 + C2H3 <=> iC3H7 + C2H4', [1.000000e+03, 3.1, 8829.0]) # (TSANG 88) # Reaction 557 reaction('C3H8 + iC3H7 <=> NC3H7 + C3H8', [1.000000e+11, 0.0, 12900.0]) # (ALLARA 80) # Reaction 558 reaction('C3H8 + C3H5-a <=> NC3H7 + C3H6', [7.940000e+11, 0.0, 20500.0]) # (ALLARA 80) # Reaction 559 reaction('C3H8 + C3H5-a <=> iC3H7 + C3H6', [7.940000e+11, 0.0, 16200.0]) # (EBERT 83) # Reaction 560 reaction('C3H8 + CH3O <=> NC3H7 + CH3OH', [3.180000e+11, 0.0, 7050.0]) # (WALKER 75) # Reaction 561 reaction('C3H8 + CH3O <=> iC3H7 + CH3OH', [7.200000e+10, 0.0, 4470.0]) # (WALKER 75) # *********************** # C3H7 REACTIONS # 1) C-C bONd sCisiON # Reaction 562 falloff_reaction('NC3H7 (+ M) <=> C2H4 + CH3 (+ M)', kf=[1.230000e+13, -0.1, 30202.0], kf0=[5.545000e+49, -10.0, 35766.0], efficiencies='CO:2.0 H2O:5.0 CO2:3.0 H2:2.0', falloff=Troe(A=2.17, T3=1e-15, T1=251.0, T2=1185.0)) # BeNCsura 1992 # BeNCsura 1992 A=max # 2) C-H bONd sCisiON # Reaction 563 falloff_reaction('C3H6 + H (+ M) <=> NC3H7 (+ M)', kf=[1.330000e+13, 0.0, 3260.7], kf0=[6.260000e+38, -6.66, 7000.0], efficiencies='CO:1.875 H2O:6.0 C2H6:16.25 CO2:3.75 CH4:16.25', falloff=Troe(A=1.0, T3=1000.0, T1=1310.0, T2=48097.0)) # Reaction 564 falloff_reaction('C3H6 + H (+ M) <=> iC3H7 (+ M)', kf=[5.700000e+09, 1.2, 874.0], kf0=[1.640000e+54, -11.1, 9364.0], efficiencies='CO:1.875 H2O:16.25 CO2:3.85', falloff=Troe(A=1.0, T3=1e-15, T1=260.0, T2=3000.0)) # SeakiNs 1993 # mARiNOv 1996 # 3) OxydatiON reaCtiONs # Reaction 565 reaction('NC3H7 + O2 <=> C3H6 + HO2', [1.580000e+12, 0.0, 5000.0]) # BattiN-LeClerC, PrOg ENergy COmbust SCi, 34 (2008) 440-498 # Reaction 566 reaction('iC3H7 + O2 <=> C3H6 + HO2', [1.380000e+12, 0.0, 5000.0]) # BattiN-LeClerC, PrOg ENergy COmbust SCi, 34 (2008) 440-498 # 4) H, OH, HO2 additiON # Reaction 567 reaction('HO2 + iC3H7 <=> iC3H7O2H', [4.800000e+12, 0.0, 0.0]) # CO 5199 KB # Reaction 568 reaction('HO2 + NC3H7 <=> NC3H7O2H', [4.800000e+12, 0.0, 0.0]) # CO 5199 KB # 5) O2 additiON # Reaction 569 reaction('NC3H7 + O2 <=> NC3H7O2', [4.820000e+36, -8.23, 5167.0]) # DeSaiN 2003 # Reaction 570 reaction('iC3H7 + O2 <=> iC3H7O2', [1.840000e+45, -11.1, 6538.0]) # DeSaiN 2003 # 6) H, OH, O deCOmpOsitiON # Reaction 571 reaction('NC3H7 + H <=> C2H5 + CH3', [1.000000e+14, 0.0, 0.0]) # TSANG 1988 # Reaction 572 reaction('iC3H7 + H <=> C2H5 + CH3', [5.000000e+13, 0.0, 0.0]) # TSANG 1988 # Reaction 573 reaction('iC3H7 + H <=> C3H6 + H2', [3.614000e+12, 0.0, 0.0]) # Reaction 574 reaction('iC3H7 + O <=> CH3COCH3 + H', [4.818000e+13, 0.0, 0.0]) # Reaction 575 reaction('iC3H7 + O <=> CH3CHO + CH3', [4.818000e+13, 0.0, 0.0]) # Reaction 576 reaction('NC3H7 + O <=> CH2O + C2H5', [4.818000e+13, 0.0, 0.0]) # Reaction 577 reaction('NC3H7 + O <=> C2H5CHO + H', [4.818000e+13, 0.0, 0.0]) # 7) dismutatiON # Reaction 578 reaction('CH3O2 + NC3H7 <=> CH3O + NC3H7O', [1.900000e+12, 0.0, -1200.0]) # Reaction 579 reaction('iC3H7O2 + NC3H7 <=> iC3H7O + NC3H7O', [1.900000e+12, 0.0, -1200.0]) # Reaction 580 reaction('NC3H7O2 + NC3H7 <=> NC3H7O + NC3H7O', [1.900000e+12, 0.0, -1200.0]) # Reaction 581 reaction('NC3H7 + HO2 <=> NC3H7O + OH', [1.900000e+12, 0.0, -1200.0]) # Reaction 582 reaction('CH3O2 + iC3H7 <=> CH3O + iC3H7O', [1.900000e+12, 0.0, -1200.0]) # Reaction 583 reaction('iC3H7O2 + iC3H7 <=> iC3H7O + iC3H7O', [1.900000e+12, 0.0, -1200.0]) # Reaction 584 reaction('NC3H7O2 + iC3H7 <=> NC3H7O + iC3H7O', [1.900000e+12, 0.0, -1200.0]) # Reaction 585 reaction('iC3H7 + HO2 <=> iC3H7O + OH', [1.900000e+12, 0.0, -1200.0]) # ********************************** # C3H7O reaCtiONs PrOpaNOxy radiCal # Reaction 586 reaction('NC3H7O <=> C2H5CHO + H', [1.700000e+13, 0.0, 20510.0]) # Rauk et al., J.CaN.CHem., 81(2003)431-442 # Reaction 587 reaction('NC3H7O <=> C2H5 + CH2O', [5.890000e+13, 0.0, 13890.0]) # Rauk et al., J.CaN.CHem., 81(2003)431-442 # Reaction 588 reaction('NC3H7O + O2 <=> C2H5CHO + HO2', [8.430000e+09, 0.0, 220.0]) # AtkiNsON 2001 # Reaction 589 reaction('iC3H7O <=> CH3COCH3 + H', [1.580000e+13, 0.0, 18310.0]) # Rauk et al., J.CaN.CHem., 81(2003)431-442 # Reaction 590 reaction('iC3H7O <=> CH3 + CH3CHO', [9.120000e+13, 0.0, 14360.0]) # Rauk et al., J.CaN.CHem., 81(2003)431-442 # Reaction 591 reaction('iC3H7O + O2 <=> CH3COCH3 + HO2', [8.430000e+09, 0.0, 420.0]) # AtkiNsON 2001 # ***************** # C3H7O2 reaCtiONs # Reaction 592 reaction('iC3H7O2 + C2H3CHO <=> C2H3CO + iC3H7O2H', [2.800000e+12, 0.0, 13600.0]) # Reaction 593 reaction('iC3H7O2 + C2H4 <=> C2H3 + iC3H7O2H', [1.130000e+13, 0.0, 30430.0]) # Reaction 594 reaction('iC3H7O2 + C2H5CHO <=> iC3H7O2H + C2H5CO', [2.000000e+11, 0.0, 9500.0]) # Reaction 595 reaction('iC3H7O2 + C2H6 <=> iC3H7O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) # Reaction 596 reaction('iC3H7O2 + CH2O <=> iC3H7O2H + HCO', [5.600000e+12, 0.0, 13600.0]) # Reaction 597 reaction('iC3H7O2 + CH3CHO <=> iC3H7O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) # Reaction 598 reaction('iC3H7O2 + CH4 <=> CH3 + iC3H7O2H', [1.120000e+13, 0.0, 24640.0]) # Reaction 599 reaction('iC3H7O2 + H2 <=> H + iC3H7O2H', [3.010000e+13, 0.0, 26030.0]) # Reaction 600 reaction('iC3H7O2 + CH3OH <=> CH2OH + iC3H7O2H', [6.300000e+12, 0.0, 19360.0]) # Reaction 601 reaction('iC3H7O2 + HO2 <=> iC3H7O2H + O2', [2.900000e+11, 0.0, 1550.0]) # idem CH3O2 RaveNtOs-DuraN # iC3H7O2+HO2=iC3H7O2H+O2 2.113E+10 0.0 -3640.0 !ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 602 reaction('iC3H7O2 + C2H5O2 <=> iC3H7O + CH3CH2O + O2', [5.000000e+10, 0.0, 0.0]) # Reaction 603 reaction('iC3H7O2 + iC3H7O2 <=> O2 + iC3H7O + iC3H7O', [5.000000e+10, 0.0, 0.0]) # Reaction 604 reaction('iC3H7O2 + NC3H7O2 <=> iC3H7O + NC3H7O + O2', [5.000000e+10, 0.0, 0.0]) # Reaction 605 reaction('iC3H7O2 + CH3CO3 <=> iC3H7O + CH3CO2 + O2', [5.000000e+10, 0.0, 0.0]) # Reaction 606 reaction('iC3H7O2 + CH3O2 <=> iC3H7O + CH3O + O2', [1.000000e+11, 0.0, 0.0]) # Reaction 607 reaction('iC3H7O2 + HO2 <=> iC3H7O + OH + O2', [1.000000e+11, 0.0, 0.0]) # Reaction 608 reaction('iC3H7O2 + C2H5 <=> iC3H7O + CH3CH2O', [1.900000e+12, 0.0, -1200.0]) # Reaction 609 reaction('iC3H7O2 + C3H5-a <=> iC3H7O + C3H5O', [1.900000e+12, 0.0, -1200.0]) # Reaction 610 reaction('iC3H7O2 + CH3 <=> iC3H7O + CH3O', [1.900000e+12, 0.0, -1200.0]) # Reaction 611 reaction('iC3H7O2 + H2O2 <=> iC3H7O2H + HO2', [2.410000e+12, 0.0, 9936.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 612 reaction('NC3H7O2 + H2O2 <=> NC3H7O2H + HO2', [2.410000e+12, 0.0, 9936.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 613 reaction('NC3H7O2 + C2H3CHO <=> C2H3CO + NC3H7O2H', [2.800000e+12, 0.0, 13600.0]) # Reaction 614 reaction('NC3H7O2 + C2H4 <=> C2H3 + NC3H7O2H', [1.130000e+13, 0.0, 30430.0]) # Reaction 615 reaction('NC3H7O2 + C2H5CHO <=> NC3H7O2H + C2H5CO', [2.000000e+11, 0.0, 9500.0]) # Reaction 616 reaction('NC3H7O2 + C2H6 <=> NC3H7O2H + C2H5', [1.700000e+13, 0.0, 20460.0]) # Reaction 617 reaction('NC3H7O2 + CH3CHO <=> NC3H7O2H + CH3CO', [2.800000e+12, 0.0, 13600.0]) # Reaction 618 reaction('NC3H7O2 + CH4 <=> CH3 + NC3H7O2H', [1.120000e+13, 0.0, 24640.0]) # Reaction 619 reaction('NC3H7O2 + H2 <=> H + NC3H7O2H', [3.010000e+13, 0.0, 26030.0]) # Reaction 620 reaction('NC3H7O2 + CH3OH <=> CH2OH + NC3H7O2H', [6.300000e+12, 0.0, 19360.0]) # Reaction 621 reaction('NC3H7O2 + HO2 <=> NC3H7O2H + O2', [2.900000e+11, 0.0, 1550.0]) # idem CH3O2 RaveNtOs-DuraN # Reaction 622 reaction('NC3H7O2 + C2H5O2 <=> NC3H7O + CH3CH2O + O2', [5.000000e+10, 0.0, 0.0]) # Reaction 623 reaction('NC3H7O2 + NC3H7O2 <=> O2 + NC3H7O + NC3H7O', [5.000000e+10, 0.0, 0.0]) # Reaction 624 reaction('NC3H7O2 + CH3O2 <=> NC3H7O + CH3O + O2', [1.000000e+11, 0.0, 0.0]) # Reaction 625 reaction('NC3H7O2 + HO2 <=> NC3H7O + OH + O2', [1.000000e+11, 0.0, 0.0]) # Reaction 626 reaction('NC3H7O2 + C2H5 <=> NC3H7O + CH3CH2O', [1.900000e+12, 0.0, -1200.0]) # Reaction 627 reaction('NC3H7O2 + C3H5-a <=> NC3H7O + C3H5O', [1.900000e+12, 0.0, -1200.0]) # Reaction 628 reaction('NC3H7O2 + CH3 <=> NC3H7O + CH3O', [1.900000e+12, 0.0, -1200.0]) # Reaction 629 reaction('NC3H7O2 <=> C3H6 + HO2', [4.160000e+08, 1.25, 29600.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (p-s) # Reaction 630 reaction('iC3H7O2 <=> C3H6 + HO2', [8.160000e+08, 1.28, 30000.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (s-p) # Reaction 631 reaction('NC3H7O2 <=> C2H5CHO + OH', [3.360000e+05, 2.31, 36900.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 # Reaction 632 reaction('NC3H7O2 <=> prOOH1-2', [2.860000e+07, 1.48, 29100.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 # Reaction 633 reaction('NC3H7O2 <=> prOOH1-3', [2.049000e+07, 1.31, 21700.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 # Reaction 634 reaction('iC3H7O2 <=> prOOH2-1', [1.104000e+07, 1.75, 32300.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 # Reaction 635 reaction('iC3H7O2 <=> CH3COCH3 + OH', [5.220000e+04, 2.45, 35700.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 # ****************** # C3H7O2H reaCtiONs # Reaction 636 reaction('NC3H7O2H <=> NC3H7O + OH', [6.000000e+14, 0.0, 42330.0]) # Reaction 637 reaction('iC3H7O2H <=> iC3H7O + OH', [6.000000e+14, 0.0, 42330.0]) # ****************** # prOOH reaCtiONs # Reaction 638 reaction('prOOH1-2 <=> C3H6O1-2 + OH', [1.210000e+09, 1.05, 11300.0]) # VillaNO et al., J.PHys.CHem.A, 116(2012)5068-5089 # Reaction 639 reaction('prOOH2-1 <=> C3H6O1-2 + OH', [4.450000e+09, 0.86, 10800.0]) # VillaNO et al., J.PHys.CHem.A, 116(2012)5068-5089 # Reaction 640 reaction('prOOH1-3 <=> C3H6O1-3 + OH', [2.640000e+09, 0.71, 18500.0]) # VillaNO et al., J.PHys.CHem.A, 116(2012)5068-5089 # Reaction 641 reaction('C3H6 + HO2 <=> prOOH1-2', [2.470000e+04, 2.13, 12160.0]) # CHeN et al., J.PHys.CHem.A, 104 (2000) 4997-5012 # Reaction 642 reaction('C3H6 + HO2 <=> prOOH2-1', [7.740000e+03, 2.29, 11080.0]) # CHeN et al., J.PHys.CHem.A, 104 (2000) 4997-5012 # Reaction 643 reaction('prOOH1-3 => OH + CH2O + C2H4', [2.890000e+09, 1.3, 26700.0]) # VillaNO et al., J.PHys.CHem.A, 116(2012)5068-5089 # ********************* # prOOH-O2 reaCtiONs # Reaction 644 reaction('prOOH1-2 + O2 <=> prOOH1-2O2', [1.840000e+45, -11.1, 6538.0]) # DeSaiN 2003 # Reaction 645 reaction('prOOH1-3 + O2 <=> prOOH1-3O2', [4.820000e+36, -8.23, 5167.0]) # DeSaiN 2003 # Reaction 646 reaction('prOOH2-1 + O2 <=> prOOH2-1O2', [4.820000e+36, -8.23, 5167.0]) # DeSaiN 2003 # Reaction 647 reaction('prOOH1-2O2 <=> C3ket12 + OH', [9.560000e+07, 1.36, 26600.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-4s-2kCal) # Reaction 648 reaction('prOOH1-2O2 <=> C3ket21 + OH', [4.870000e+05, 2.18, 35100.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-3t) # Reaction 649 reaction('prOOH1-3O2 <=> C3ket13 + OH', [9.300000e+07, 1.11, 16200.0], options='duplicate') # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-5s-2kCal) # Reaction 650 reaction('prOOH1-3O2 <=> C3ket13 + OH', [6.500000e+04, 2.51, 36500.0], options='duplicate') # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-3s) # Reaction 651 reaction('prOOH2-1O2 <=> C3ket21 + OH', [2.520000e+07, 1.39, 23300.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-4t-2kCal) # Reaction 652 reaction('prOOH2-1O2 <=> C3ket12 + OH', [6.500000e+04, 2.51, 36500.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-3s) # **************** # C3ket reaCtiONs # Reaction 653 reaction('C3ket12 <=> CH3CHO + HCO + OH', [6.000000e+14, 0.0, 42330.0]) # Reaction 654 reaction('C3ket13 <=> CH2O + CH2CHO + OH', [6.000000e+14, 0.0, 42330.0]) # Reaction 655 reaction('C3ket21 <=> CH2O + CH3CO + OH', [6.000000e+14, 0.0, 42330.0]) # C3H6O#x REACTIONS # ******************************** # O-riNg deCOmpOsitiON # Reaction 656 reaction('C3H6O1-2 + H => H2 + CH2CO + CH3', [2.700000e+07, 2.0, 5000.0]) # DOR 4947 # Reaction 657 reaction('C3H6O1-2 + OH => H2O + CH2CO + CH3', [7.800000e+06, 2.0, -765.0]) # DOR 4948 # Reaction 658 reaction('C3H6O1-2 + HO2 => H2O2 + CH2CO + CH3', [1.200000e+12, 0.0, 15500.0]) # DOR 4949 # Reaction 659 reaction('C3H6O1-2 + CH3 => CH4 + CH2CO + CH3', [6.000000e+11, 0.0, 9600.0]) # DOR 4950 # Reaction 660 reaction('C3H6O1-2 + CH3O2 => CH3O2H + CH2CO + CH3', [6.000000e+11, 0.0, 9600.0]) # DOR 4951 # Reaction 661 reaction('C3H6O1-2 + C2H5 => C2H6 + CH2CO + CH3', [6.000000e+11, 0.0, 11000.0]) # DOR 4952 # Reaction 662 reaction('C3H6O1-2 + O => OH + HCO + C2H4', [7.800000e+13, 0.0, 5200.0]) # DOR 5103 # Reaction 663 reaction('C3H6O1-3 + H => H2 + HCO + C2H4', [2.700000e+07, 2.0, 5000.0]) # DOR 4995 # Reaction 664 reaction('C3H6O1-3 + OH => H2O + HCO + C2H4', [7.800000e+06, 2.0, -765.0]) # DOR 4996 # Reaction 665 reaction('C3H6O1-3 + HO2 => H2O2 + HCO + C2H4', [1.200000e+12, 0.0, 15500.0]) # DOR 4997 # Reaction 666 reaction('C3H6O1-3 + CH3 => CH4 + HCO + C2H4', [6.000000e+11, 0.0, 9600.0]) # DOR 4998 # Reaction 667 reaction('C3H6O1-3 + CH3O2 => CH3O2H + HCO + C2H4', [4.500000e+12, 0.0, 17500.0]) # DOR 4999 # Reaction 668 reaction('C3H6O1-3 + C2H5 => C2H6 + HCO + C2H4', [6.000000e+11, 0.0, 11000.0]) # DOR 5000 # Reaction 669 reaction('C3H6O1-3 + O => OH + HCO + C2H4', [7.800000e+13, 0.0, 5200.0]) # DOR 5104 # Reaction 670 reaction('C3H6O1-2 <=> C2H5 + HCO', [2.450000e+13, 0.0, 58500.0]) # LifsHitz,A.;Tamburu,C 1994 # Reaction 671 reaction('C3H6O1-2 <=> C2H5CHO', [1.820000e+14, 0.0, 58500.0]) # LifsHitz,A.;Tamburu,C 1994 # Reaction 672 reaction('C3H6O1-2 <=> CH3 + CH3CO', [4.540000e+13, 0.0, 59900.0]) # LifsHitz,A.;Tamburu,C 1994 # Reaction 673 reaction('C3H6O1-2 <=> CH3 + CH2CHO', [2.450000e+13, 0.0, 58820.0]) # LifsHitz,A.;Tamburu,C 1994 # Reaction 674 reaction('C3H6O1-2 <=> CH3 + C2H3O1,2', [8.000000e+15, 0.0, 92010.0]) # LifsHitz,A.;Tamburu,C 1994 # Reaction 675 reaction('C3H6O1-3 + H <=> pC2H4CHO + H2', [2.700000e+07, 2.0, 5000.0]) # Reaction 676 reaction('C3H6O1-3 + OH <=> pC2H4CHO + H2O', [7.800000e+06, 2.0, -765.0]) # Reaction 677 reaction('C3H6O1-3 + HO2 <=> pC2H4CHO + H2O2', [1.200000e+12, 0.0, 15500.0]) # Reaction 678 reaction('C3H6O1-3 + CH3 <=> pC2H4CHO + CH4', [6.000000e+11, 0.0, 9600.0]) # Reaction 679 reaction('C3H6O1-3 <=> C2H5CHO', [1.820000e+14, 0.0, 58500.0]) # idem C3H6O1-2 # ********************** # C3H6 reaCtiONs PrOpeNe # Reaction 680 falloff_reaction('C3H5-a + H (+ M) <=> C3H6 (+ M)', kf=[2.000000e+14, 0.0, 0.0], kf0=[1.330000e+60, -12.0, 5967.8], efficiencies='CO:1.875 H2O:16.25 C2H6:16.25 CO2:3.75 CH4:16.25', falloff=Troe(A=0.02, T3=1096.6, T1=1096.6, T2=6859.5)) # TS5 600Cm-1 ! k_Opt=1.85*kO WANG # Reaction 681 falloff_reaction('C2H3 + CH3 (+ M) <=> C3H6 (+ M)', kf=[2.500000e+13, 0.0, 0.0], kf0=[4.270000e+58, -11.94, 9769.8], efficiencies='CO:1.5 C2H6:3.0 CO2:2.0 H2O:6.0 C2H2:3.0 CH4:2.0 C2H4:3.0 H2:2.0', falloff=Troe(A=0.175, T3=1340.6, T1=60000.0, T2=10139.8)) # 86TSA/HAM # AR/0.7/ # Reaction 682 reaction('C3H6 <=> CH4 + C2H2', [1.000000e+12, 0.0, 69950.0]) # (92HID/NAK) A=3.500E+12 # Reaction 683 reaction('C3H6 <=> C3H4-a + H2', [1.000000e+14, 0.0, 80000.0]) # (92HID/NAK) A=4.000E+13 # Reaction 684 reaction('C3H6 + O2 <=> C3H5-a + HO2', [1.950000e+12, 0.0, 39000.0]) # (91STO/WAL) # Reaction 685 reaction('C3H6 + O2 <=> C3H5-s + HO2', [1.400000e+13, 0.0, 60200.0]) # (WALKER77) # Reaction 686 reaction('C3H6 + O2 <=> C3H5-t + HO2', [7.000000e+12, 0.0, 60200.0]) # (WALKER77) # Reaction 687 reaction('C3H6 + HO2 <=> C3H6O1-2 + OH', [1.020000e+12, 0.0, 14964.0]) # (WALKER SIC 90) # Reaction 688 reaction('C3H6 + HO2 <=> C3H5-a + H2O2', [9.631000e+03, 2.6, 13910.0]) # (TSANG91) # Reaction 689 reaction('C3H6 + OH <=> C3H5-a + H2O', [3.120000e+06, 2.0, -300.0]) # (TSANG91) # Reaction 690 reaction('C3H6 + OH <=> C3H5-s + H2O', [2.140000e+06, 2.0, 2780.0]) # (TSANG91) # Reaction 691 reaction('C3H6 + OH <=> C3H5-t + H2O', [1.110000e+06, 2.0, 1450.0]) # (TSANG91) # Reaction 692 reaction('C3H6 + O <=> C2H5 + HCO', [4.689000e+07, 1.57, -628.0]) # (MAH/FON88 30/100) # Reaction 693 reaction('C3H6 + O <=> CH3 + CH2CHO', [3.900000e+07, 1.57, -628.0]) # (MAH/FON88 25/100) # Reaction 694 reaction('C3H6 + O <=> C2H4 + CH2O', [7.020000e+07, 1.57, -628.0]) # (MAH/FON88 45/100) # Reaction 695 reaction('C3H6 + O <=> C3H5-a + OH', [1.750000e+11, 0.7, 5884.0]) # (TSANG91) # Reaction 696 reaction('C3H6 + O <=> C3H5-s + OH', [1.200000e+11, 0.7, 8960.0]) # (TSANG91) # Reaction 697 reaction('C3H6 + O <=> C3H5-t + OH', [6.020000e+10, 0.7, 7633.0]) # (TSANG91) # Reaction 698 reaction('C3H6 + H <=> C2H4 + CH3', [3.400000e+13, 0.0, 3500.0]) # Hidaka et al.,(1992) # Reaction 699 reaction('C3H6 + H <=> C3H5-a + H2', [6.000000e+12, 0.0, 1500.0]) # Hidaka et al.,(1992) # Reaction 700 reaction('C3H6 + H <=> C3H5-s + H2', [2.500000e+15, 0.0, 22800.0]) # Hidaka et al.,(1992) # Reaction 701 reaction('C3H6 + H <=> C3H5-t + H2', [1.300000e+15, 0.0, 22800.0]) # Hidaka et al.,(1992) # Reaction 702 reaction('C3H6 + CH3 <=> C3H5-a + CH4', [1.000000e+12, 0.0, 8000.0]) # Hidaka et al.,(1992) # Reaction 703 reaction('C3H6 + CH3 <=> C3H5-s + CH4', [2.100000e+11, 0.0, 11100.0]) # Hidaka et al.,(1992) # Reaction 704 reaction('C3H6 + CH3 <=> C3H5-t + CH4', [1.100000e+11, 0.0, 11100.0]) # Hidaka et al.,(1992) # Reaction 705 reaction('C3H6 + C2H5 <=> C3H5-a + C2H6', [1.000000e+11, 0.0, 9800.0]) # (EDELSON 80) # Reaction 706 reaction('C3H6 + C2H3 <=> C4H6 + CH3', [7.200000e+11, 0.0, 5008.0]) # (91TSA) # Reaction 707 reaction('C3H5-s + CH2O <=> C3H6 + HCO', [5.420000e+03, 2.81, 5862.0]) # (TSANG HAMPSON 86) # Reaction 708 reaction('C3H6 + C2H3 <=> C3H5-a + C2H4', [1.000000e+12, 0.0, 8000.0]) # Hidaka et al.,(1992) # Reaction 709 reaction('C3H6 + C2H3 <=> C3H5-t + C2H4', [2.210000e+00, 3.5, 4682.0]) # Reaction 710 reaction('C3H6 + C2H3 <=> C3H5-s + C2H4', [2.210000e+00, 3.5, 4682.0]) # ***************** # C3H6OH reaCtiONs # Reaction 711 reaction('C3H6 + OH <=> C3H61OH', [1.320000e+30, -3.5, 0.0]) # AtkiNsON et al., J.PHys.CHem.Ref.Data 26(1997)521-1011 # Reaction 712 reaction('C3H6 + OH <=> C3H62OH', [1.320000e+30, -3.5, 0.0]) # AtkiNsON et al., J.PHys.CHem.Ref.Data 26(1997)521-1011 # Reaction 713 reaction('C3H61OH + O2 <=> C3H61OH2OO', [1.700000e+19, -2.5, 0.0]) # kp+ks # Reaction 714 reaction('C3H62OH + O2 <=> C3H62OH1OO', [1.500000e+18, -2.5, 0.0]) # kt # Reaction 715 reaction('C3H61OH2OO <=> CH3CHO + CH2O + OH', [1.000000e+09, 0.0, 30.0]) # StARk et al., # Reaction 716 reaction('C3H62OH1OO <=> CH3CHO + CH2O + OH', [1.000000e+09, 0.0, 30.0]) # StARk et al., # **************** # C3H5-a reaCtiONs # Reaction 717 reaction('C3H5-a + HO2 <=> C3H5O + OH', [4.500000e+12, 0.0, 0.0]) # (WALKER 90) # Reaction 718 reaction('C3H5-a + H <=> C3H4-a + H2', [1.000000e+13, 0.0, 0.0]) # Hidaka et al.,(1992) # Reaction 719 reaction('C2H3 + CH3 <=> C3H5-a + H', [1.500000e+24, -2.83, 18618.0]) # 86TSA/HAM # Reaction 720 reaction('C3H5-a + CH3 <=> C3H4-a + CH4', [1.000000e+11, 0.0, 0.0]) # (DAGAUT 88) # Reaction 721 reaction('C3H5-a + C2H5 <=> C3H4-a + C2H6', [4.000000e+11, 0.0, 0.0]) # (SCHARFE 85) # Reaction 722 reaction('C3H5-a + C2H3 <=> C3H4-a + C2H4', [1.000000e+12, 0.0, 0.0]) # (SCHARFE 85) # Reaction 723 reaction('C3H5-a + O <=> C2H3CHO + H', [6.030000e+13, 0.0, 0.0]) # TsaNg, J.PHys.CHem.Ref.Data 20(1991)221-273 # Reaction 724 reaction('C3H5-a + HCO <=> C3H6 + CO', [6.030000e+13, 0.0, 0.0]) # TsaNg, J.PHys.CHem.Ref.Data 20(1991)221-273 # Reaction 725 reaction('C3H5-a + CH2O <=> C3H6 + HCO', [1.260000e+08, 1.9, 18180.0]) # TsaNg, J.PHys.CHem.Ref.Data 20(1991)221-273 # Reaction 726 reaction('C3H5-a + C2H3 <=> C3H6 + C2H2', [4.820000e+12, 0.0, 0.0]) # TsaNg, J.PHys.CHem.Ref.Data 20(1991)221-273 # Reaction 727 reaction('C3H5-a + C3H5-a <=> C3H4-a + C3H6', [8.430000e+10, 0.0, -260.0]) # TsaNg, J.PHys.CHem.Ref.Data 20(1991)221-273 # Reaction 728 reaction('C3H5-a + C2H5 => C2H4 + C3H6', [4.000000e+11, 0.0, 0.0]) # Reaction 729 reaction('C2H4 + C3H6 => C3H5-a + C2H5', [6.937000e+16, -1.33, 52800.0]) # **************** # C3H5-s reaCtiONs # Reaction 730 reaction('C3H5-s + O2 => CH3CHO + HCO', [4.600000e+16, -1.39, 1010.0]) # ST # Reaction 731 reaction('C3H5-s + H <=> C3H4-a + H2', [3.333000e+12, 0.0, 0.0]) # (DAGAUT 90) # Reaction 732 reaction('C3H5-s + H <=> C3H4-p + H2', [4.000000e+13, 0.0, 0.0]) # Reaction 733 reaction('C3H5-s + O => CH2CO + CH3', [1.807000e+14, 0.0, 0.0]) # (DAGAUT 90) # Reaction 734 reaction('C3H5-s + CH3 <=> C3H4-a + CH4', [1.000000e+11, 0.0, 0.0]) # (DAGAUT 88) # Reaction 735 reaction('C3H5-s + C2H5 <=> C3H4-a + C2H6', [1.000000e+11, 0.0, 0.0]) # (DAGAUT 90) # Reaction 736 reaction('C3H5-s + C2H3 <=> C3H4-a + C2H4', [1.000000e+11, 0.0, 0.0]) # (DAGAUT 90) # **************** # C3H5-t reaCtiONs # Reaction 737 reaction('C3H5-t + HO2 => CH2CO + CH3 + OH', [4.500000e+12, 0.0, 0.0]) # (=C3H4-a/WALKER 90) # Reaction 738 reaction('C3H5-t + O => CH2CO + CH3', [1.807000e+14, 0.0, 0.0]) # (DAGAUT92 ) # Reaction 739 reaction('C3H5-t + HCO => CO + C3H6', [9.000000e+13, 0.0, 0.0]) # JetSurf # Reaction 740 reaction('C3H5-t + OH => CH2CO + CH3 + H', [5.000000e+12, 0.0, 0.0]) # JetSurf # Reaction 741 reaction('C3H5-t + H <=> C3H4-p + H2', [1.000000e+13, 0.0, 0.0]) # (ESTImEE) # Reaction 742 reaction('C3H5-t + CH3 <=> C3H4-a + CH4', [1.000000e+11, 0.0, 0.0]) # (DAGAUT 90) # Reaction 743 reaction('C3H5-t + C2H5 <=> C3H4-a + C2H6', [1.000000e+11, 0.0, 0.0]) # (DAGAUT 90) # Reaction 744 reaction('C3H5-t + C2H3 <=> C3H4-a + C2H4', [1.000000e+11, 0.0, 0.0]) # (DAGAUT 90) # Reaction 745 reaction('C3H5-t + CH3 <=> C3H4-p + CH4', [1.000000e+11, 0.0, 0.0]) # **************** # C3H4-a reaCtiONs # Reaction 746 reaction('C3H3 + H <=> C3H4-a', [2.500000e+12, 0.0, 0.0]) # JetSurf # Reaction 747 reaction('C3H4-a + O2 <=> C3H3 + HO2', [4.000000e+13, 0.0, 61500.0]) # (DAGAUT89) # Reaction 748 reaction('C3H4-a + HO2 => C3H4O2H', [3.000000e+11, 0.0, 8000.0]) # Reaction 749 reaction('C3H4-a + HO2 <=> C3H3 + H2O2', [1.800000e+13, 0.0, 19000.0]) # (ESTImEE) # Reaction 750 reaction('C3H4-a + HO2 => CH2CO + CH2 + OH', [5.000000e+11, 0.0, 19000.0]) # (90DAG/CAT) # Reaction 751 reaction('C3H4-a + HO2 => C2H3CHO + OH', [5.000000e+11, 0.0, 19000.0]) # (90DAG/CAT) # Reaction 752 reaction('C3H4-a + HO2 => C2H2 + CH2O + OH', [5.000000e+11, 0.0, 19000.0]) # (90DAG/CAT) # Reaction 753 reaction('C3H4-a + OH <=> C3H3 + H2O', [2.150000e+12, 0.0, -200.0]) # (88LIU/MUL*RTI*6.7-2.8) # Reaction 754 reaction('C3H4-a + OH <=> CH2CO + CH3', [1.000000e+12, 0.0, -393.0]) # (90DAG/CAT/3) # Reaction 755 reaction('C3H4-a + OH <=> HCO + C2H4', [1.250000e+11, 0.0, -393.0]) # (90DAG/CAT/2) # Reaction 756 reaction('C3H4-a + OH <=> C2H5 + CO', [1.875000e+11, 0.0, -393.0]) # (90DAG/CAT) # Reaction 757 reaction('C3H4-a + OH <=> C2H3CHO + H', [3.750000e+11, 0.0, -393.0]) # (90DAG/CAT*bak) # Reaction 758 reaction('C3H4-a + O <=> C2H4 + CO', [1.125000e-02, 4.613, -4243.0]) # (DAGAUT90*1.5) # Reaction 759 reaction('C3H4-a + O <=> C2H3 + HCO', [5.000000e-04, 4.613, -4243.0]) # (DAGAUT90) # Reaction 760 reaction('C3H4-a + O <=> CH2CO + CH2', [1.000000e-03, 4.613, -4243.0]) # (DAGAUT90) # Reaction 761 reaction('C3H4-a + O <=> C2H2 + CH2O', [2.500000e-03, 4.613, -4243.0]) # (DAGAUT90) # Reaction 762 reaction('C3H4-a + H <=> C3H3 + H2', [1.000000e+12, 0.0, 1500.0]) # Hidaka et al.,(1989) # Reaction 763 reaction('C3H4-a + CH3 <=> C3H3 + CH4', [2.000000e+12, 0.0, 7700.0]) # (WU 87) # Reaction 764 reaction('C3H4-a + C2H => C3H3 + C2H2', [1.000000e+13, 0.0, 0.0]) # Reaction 765 reaction('C3H3 + C2H2 => C3H4-a + C2H', [1.420000e+16, -1.38, 53820.0]) # ****************** # C3H4O2H reaCtiONs # Reaction 766 reaction('C3H4O2H => C3H4-p + HO2', [3.160000e+11, 0.0, 19500.0]) # (=C2H4O2H/2) # Reaction 767 reaction('C3H4O2H => C3H4-a + HO2', [3.160000e+11, 0.0, 19500.0]) # (=C2H4O2H/2) # Reaction 768 reaction('C3H4O2H => C3H4O + OH', [3.160000e+11, 0.0, 19500.0]) # (=C2H4O2H/2) # *************** # C3H4O reaCtiONs # Reaction 769 reaction('C3H4O => C2H3CHO', [2.450000e+14, 0.0, 58485.0]) # (77FLO/mETOXIRAN) # Reaction 770 reaction('C3H4O + O2 => C3H3O + HO2', [4.000000e+13, 0.0, 61500.0]) # (=OXIRAN) # Reaction 771 reaction('C3H4O + HO2 => CH2CO + CH2O + OH', [1.000000e+12, 0.0, 14340.0]) # (=C4H8+HO2) # Reaction 772 reaction('C3H4O + HO2 => C3H3O + H2O2', [4.000000e+12, 0.0, 17000.0]) # (=OXIRAN) # Reaction 773 reaction('C3H4O + OH => C3H3O + H2O', [4.790000e+13, 0.0, 5955.0]) # (=OXIRAN) # Reaction 774 reaction('C3H4O + H => C3H3O + H2', [2.000000e+13, 0.0, 8300.0]) # (=OXIRAN) # **************** # C3H3O reaCtiONs # Reaction 775 reaction('C3H3O => C2H3CO', [8.510000e+14, 0.0, 14000.0]) # (=C2H3O) # Reaction 776 reaction('C3H3O + O2 => HCCO + HCO + OH', [5.010000e+12, 0.0, 19192.0]) # (=C3H5-a+O2) # **************** # C3H4-p reaCtiONs # Reaction 777 reaction('C3H3 + H <=> C3H4-p', [1.500000e+13, 0.0, 0.0]) # JetSurf # Reaction 778 reaction('C3H4-p + O2 <=> C3H3 + HO2', [2.500000e+12, 0.0, 51000.0]) # (DAGAUT89) # Reaction 779 reaction('C3H4-p + O2 => HCCO + OH + CH2', [4.000000e+07, 1.5, 30100.0]) # (DAGAUT 89)*4 # Reaction 780 reaction('C3H4-p + HO2 => C2H4 + CO + OH', [6.090000e+09, 0.0, 7948.0]) # (09/05/94=C2H2) # Reaction 781 reaction('C3H4-p + HO2 <=> CH3CO + CH2O', [3.000000e+12, 0.0, 16000.0]) # (ESTImEE) # Reaction 782 reaction('C3H4-p + HO2 <=> CH3CHO + HCO', [4.500000e+12, 0.0, 16000.0]) # (ESTImEE) # Reaction 783 reaction('C3H4-p + HO2 <=> C3H3 + H2O2', [5.000000e+11, 0.0, 19000.0]) # (ESTImEE) # Reaction 784 reaction('C3H4-p + OH <=> C3H3 + H2O', [1.400000e+03, 3.0, 200.0]) # (DAGAUT 90) # Reaction 785 reaction('C3H4-p + OH <=> CH2CO + CH3', [2.000000e-04, 4.5, -1000.0]) # (DAGAUT90) # Reaction 786 reaction('C3H4-p + OH <=> HCO + C2H4', [1.000000e-04, 4.5, -1000.0]) # (DAGAUT90) # Reaction 787 reaction('C3H4-p + OH <=> CH2O + C2H3', [1.000000e-04, 4.5, -1000.0]) # (DAGAUT90) # Reaction 788 reaction('C3H4-p + OH <=> C2H3CHO + H', [1.000000e-04, 4.5, -1000.0]) # (DAGAUT90) # Reaction 789 reaction('C3H4-p + O <=> CH2CO + CH2', [6.400000e+12, 0.0, 2100.0]) # (DAGAUT90) # Reaction 790 reaction('C3H4-p + O <=> C2H3 + HCO', [3.200000e+12, 0.0, 2100.0]) # (DAGAUT90) # Reaction 791 reaction('C3H4-p + O <=> HCCO + CH3', [9.180000e+12, 0.0, 2100.0]) # (DAGAUT90) # Reaction 792 reaction('C3H4-p + O <=> CH2O + C2H2', [3.200000e+11, 0.0, 2100.0]) # (DAGAUT90) # Reaction 793 reaction('C3H4-p + O => HCCO + CH2 + H', [3.200000e+11, 0.0, 2010.0]) # (KANOFSKY 74/10) # Reaction 794 reaction('C3H4-p + H <=> C3H3 + H2', [1.000000e+12, 0.0, 1500.0]) # Hidaka et al.,(1989) # Reaction 795 reaction('C3H4-p + CH3 <=> C3H3 + CH4', [2.000000e+12, 0.0, 7700.0]) # (WU 87) # Reaction 796 reaction('C3H4-p + C2H3 <=> C3H3 + C2H4', [1.000000e+12, 0.0, 7700.0]) # (DAGAUT 89) # Reaction 797 reaction('C3H4-p + C2H <=> C3H3 + C2H2', [4.200000e+16, 0.0, 100000.0]) # (WU/KERN87) # Reaction 798 reaction('C3H4-p + O => C3H3 + OH', [7.650000e+08, 1.5, 8600.0]) # Reaction 799 reaction('C3H3 + OH => C3H4-p + O', [2.177000e+08, 1.31, 22470.0]) # ***************** # C3H4OH reaCtiONs # Reaction 800 falloff_reaction('C3H4-p + OH (+ M) => C3H4OH (+ M)', kf=[2.290000e+13, 0.0, 1808.0], kf0=[7.444000e+26, -3.1, 1808.0], falloff=Troe(A=0.17, T3=180.0, T1=50000.0, T2=12772.0)) # idem C2H2/FULLE: BER.BUNSENGES.P.C. 101, 1433 (1997) # Reaction 801 reaction('C3H4OH => CH2CO + CH3', [3.000000e+15, 0.0, 28000.0]) # (=C2H2OH+m) # Reaction 802 reaction('C3H4OH => HCO + C2H4', [5.000000e+14, 0.0, 28000.0]) # (=C2H2OH+m) # Reaction 803 reaction('C3H4OH => CH2O + C2H3', [1.000000e+15, 0.0, 28000.0]) # (=C2H2OH+m) # Reaction 804 reaction('C3H4OH => C2H3CHO + H', [5.000000e+14, 0.0, 28000.0]) # (=C2H2OH+m) # *************** # C3H3 reaCtiONs # Reaction 805 reaction('C3H3 + O2 <=> CH2CO + HCO', [1.700000e+05, 1.7, 1500.0]) # HaHN et al., FARaday DisCuss. 119(2001)79-100 # Reaction 806 reaction('C3H3 + HO2 <=> C3H2 + H2O2', [2.000000e+12, 0.0, 0.0]) # (ESTImEE) # Reaction 807 reaction('C3H3 + OH <=> C3H2 + H2O', [5.000000e+12, 0.0, 0.0]) # (DAGAUT 90) # Reaction 808 reaction('C3H3 + OH <=> HCCO + CH3', [5.000000e+12, 0.0, 0.0]) # (DAGAUT 90) # Reaction 809 reaction('C3H3 + O => C2H2 + HCO', [1.385000e+14, 0.0, 0.0]) # (SLAGLE 90 23SIC) # Reaction 810 reaction('C3H3 + O <=> C2H3 + CO', [4.615000e+13, 0.0, 0.0]) # (SLAGLE 90 23SIC) # Reaction 811 reaction('C3H3 + O <=> C2H + CH2O', [4.615000e+13, 0.0, 0.0]) # (SLAGLE 90 23SIC) # Reaction 812 reaction('C3H3 + O => C2H2 + CO + H', [4.615000e+13, 0.0, 0.0]) # (SLAGLE 90 23SIC) # Reaction 813 reaction('C3H3 + H <=> C3H2 + H2', [5.000000e+13, 0.0, 3000.0]) # (mILLER 92) # Reaction 814 reaction('C3H3 + CH <=> iC4H3 + H', [7.000000e+13, 0.0, 0.0]) # (mILLER 92) # Reaction 815 reaction('C3H3 + CH <=> NC4H3 + H', [7.000000e+13, 0.0, 0.0]) # (mILLER 92) # Reaction 816 reaction('C3H3 + CH2 <=> C4H4 + H', [4.000000e+13, 0.0, 0.0]) # (mILLER 92) # Reaction 817 reaction('C3H3 + CH3 <=> C4H6', [5.000000e+12, 0.0, 0.0]) # (87WU/KERN) # Reaction 818 reaction('C3H3 + HCCO <=> C4H4 + CO', [2.500000e+13, 0.0, 0.0]) # 99DAV/LAW # Reaction 819 reaction('C3H3 + CH3 => C2H5 + C2H', [4.564000e+17, -1.1, 48730.0]) # Reaction 820 reaction('C2H5 + C2H => C3H3 + CH3', [1.810000e+13, 0.0, 0.0]) # Reaction 821 reaction('C3H3 + C3H4-p <=> C6H6 + H', [2.200000e+09, 0.0, 2000.0]) # Dagaut # Reaction 822 reaction('CH3 + C2H <=> C3H3 + H', [2.410000e+13, 0.0, 0.0]) # 86TSA/HAM # *************** # C3H2 reaCtiONs # Reaction 823 reaction('CH + C2H2 <=> C3H2 + H', [1.000000e+14, 0.0, 0.0]) # (mILLER 89) # Reaction 824 reaction('C3H2 + O2 <=> HCCO + HCO', [3.000000e+10, 0.0, 2870.0]) # (=C3H3 ) # Reaction 825 reaction('C3H2 + OH <=> C2H2 + HCO', [5.000000e+13, 0.0, 0.0]) # (mILLER 92) # Reaction 826 reaction('C3H2 + CH2 <=> iC4H3 + H', [3.000000e+13, 0.0, 0.0]) # (mILLER 92) # **************** # C3H5O reaCtiONs # Reaction 827 reaction('C3H5O + O2 <=> C2H3CHO + HO2', [1.000000e+12, 0.0, 6000.0]) # Pitz # Reaction 828 reaction('C3H5O <=> C2H3 + CH2O', [3.390000e+14, 0.0, 22658.0]) # Rauk J. CaN. CHem 2003 vOl. 81 # Reaction 829 reaction('C3H5O <=> C2H3CHO + H', [1.100000e+13, 0.0, 18451.0]) # Rauk J. CaN. CHem 2003 vOl. 81 # **************** # prOpaNal REACTIONS # Reaction 830 reaction('C2H5CHO <=> C2H5CO + H', [5.000000e+15, 0.0, 85000.0]) # r1 # Reaction 831 reaction('C2H5CHO <=> CH3CHCHO + H', [5.000000e+15, 0.0, 94990.0]) # r2 # Reaction 832 reaction('C2H5CHO <=> pC2H4CHO + H', [8.000000e+15, 0.0, 98000.0]) # r3 # Reaction 833 reaction('C2H5CHO <=> C2H5 + HCO', [6.000000e+14, 0.0, 79100.0]) # Reaction 834 reaction('C2H5CHO <=> CH2CHO + CH3', [1.000000e+17, 0.0, 84650.0]) # asC4H10 DeaN, J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 835 reaction('C2H5CHO + O2 <=> C2H5CO + HO2', [3.010000e+13, 0.0, 39150.0]) # BaulCH et al., (1992) # Reaction 836 reaction('C2H5CHO + O2 <=> CH3CHCHO + HO2', [3.970000e+13, 0.0, 47690.0]) # TsaNg et al., J. PHys. CHem. Ref. Data 17 (1988) 887- # Reaction 837 reaction('C2H5CHO + O2 <=> pC2H4CHO + HO2', [1.985000e+13, 0.0, 50870.0]) # TsaNg et al., J. PHys. CHem. Ref. Data 17 (1988) 887- # metatHesis same as N-butaNal # Reaction 838 reaction('C2H5CHO + H <=> C2H5CO + H2', [1.200000e+14, 0.0, 7000.0]) # YasuNaga et al., INt.J.CHem.KiNet., 40 (2008) 73-102 # Reaction 839 reaction('C2H5CHO + H <=> CH3CHCHO + H2', [1.300000e+06, 2.4, 4471.0]) # 2 aNC7, seCONdARy # Reaction 840 reaction('C2H5CHO + H <=> pC2H4CHO + H2', [9.500000e+04, 2.75, 6280.0]) # 2 aNC7, primARy f # Reaction 841 reaction('C2H5CHO + O <=> C2H5CO + OH', [5.850000e+12, 0.0, 1808.0]) # (BAULCH92) # Reaction 842 reaction('C2H5CHO + O <=> CH3CHCHO + OH', [4.770000e+04, 2.71, 2106.0]) # 2 aNC7, seCONdARy # Reaction 843 reaction('C2H5CHO + O <=> pC2H4CHO + OH', [9.500000e+04, 2.68, 3716.0]) # 2 aNC7, primARy f # Reaction 844 reaction('C2H5CHO + OH <=> C2H5CO + H2O', [2.350000e+10, 0.73, -1113.0]) # (BAULCH92) # Reaction 845 reaction('C2H5CHO + OH <=> CH3CHCHO + H2O', [4.680000e+07, 1.61, -35.0]) # 2 rNC7, seCONdARy # Reaction 846 reaction('C2H5CHO + OH <=> pC2H4CHO + H2O', [5.250000e+09, 0.97, 1590.0]) # 2 rNC7, primARy; # Reaction 847 reaction('C2H5CHO + HO2 <=> C2H5CO + H2O2', [3.100000e+12, 0.0, 11920.0]) # (BAULCH92) # Reaction 848 reaction('C2H5CHO + HO2 <=> CH3CHCHO + H2O2', [5.600000e+12, 0.0, 17690.0]) # 2 aNC7, seCONdARy # Reaction 849 reaction('C2H5CHO + HO2 <=> pC2H4CHO + H2O2', [8.500000e+12, 0.0, 20440.0]) # 2 aNC7, primARy f # Reaction 850 reaction('C2H5CHO + CH3 <=> C2H5CO + CH4', [1.700000e+12, 0.0, 8440.0]) # (BEELY/HUNT76) # Reaction 851 reaction('C2H5CHO + CH3 <=> CH3CHCHO + CH4', [2.705000e+04, 2.26, 7287.0]) # 2 aNC7, seCONdARy # Reaction 852 reaction('C2H5CHO + CH3 <=> pC2H4CHO + CH4', [4.500000e-02, 3.65, 7154.0]) # 2 aNC7, primARy f # Reaction 853 reaction('C2H5CHO + HCO <=> C2H5CO + CH2O', [1.700000e+12, 0.0, 8440.0]) # idem CH3CHO+CH3 # Reaction 854 reaction('C2H5CHO + CH3O <=> C2H5CO + CH3OH', [1.150000e+11, 0.0, 1280.0]) # 26 aNC7: aldeHydiC # Reaction 855 reaction('C2H5CHO + CH3O2 <=> C2H5CO + CH3O2H', [1.000000e+12, 0.0, 9500.0]) # 26 aNC7: aldeHydiC # Reaction 856 reaction('C2H5CHO + C2H5 <=> C2H5CO + C2H6', [1.700000e+12, 0.0, 8440.0]) # idem CH3 # Reaction 857 reaction('C2H5CHO + C2H3 <=> C2H5CO + C2H4', [1.700000e+12, 0.0, 8440.0]) # idem CH3 # deCOmpOsitiON # Reaction 858 three_body_reaction('C2H5CO + M <=> C2H5 + CO + M', [8.640000e+15, 0.0, 14400.0]) # (WILK89) idem CH3CO+m # Reaction 859 reaction('pC2H4CHO <=> C2H4 + HCO', [8.249000e+12, -0.18, 21900.0]) # idem C3H6CHO-3 # **************** # C2H3CHO REACTIONS # Reaction 860 reaction('C2H3CHO + HO2 <=> H2O2 + C2H3CO', [1.000000e+12, 0.0, 10000.0]) # ALD 5334 # Reaction 861 reaction('C2H3CHO + CH3 <=> CH4 + C2H3CO', [2.000000e-06, 5.6, 2500.0]) # ALD 5335 # Reaction 862 reaction('C2H3CHO + C2H5 <=> C2H3CO + C2H6', [5.010000e+10, 0.0, 6280.0]) # Peter et al., ACtaCHim. HuNg., 108 (1981) 235- # Reaction 863 reaction('C2H3CHO + H <=> CH3CHCHO', [1.320000e+13, 0.0, 1560.0]) # ST # Reaction 864 reaction('C2H3CHO + H <=> pC2H4CHO', [1.320000e+13, 0.0, 3260.0]) # ST # Reaction 865 reaction('C2H3CHO + C2H3 <=> C2H4 + C2H3CO', [1.740000e+12, 0.0, 8440.0]) # Reaction 866 reaction('C2H3CHO + C3H5-a <=> C3H6 + C2H3CO', [1.000000e+12, 0.0, 8000.0]) # Reaction 867 three_body_reaction('C2H3CO + M => C2H3 + CO + M', [8.600000e+15, 0.0, 23000.0], efficiencies='CO:1.875 H2O:16.25 C2H6:16.25 CO2:3.75 CH4:16.25') # Reaction 868 reaction('C2H3CO + HO2 <=> C2H3 + CO2 + OH', [2.000000e+13, 0.0, 0.0]) # Reaction 869 reaction('C2H3 + CH3CO <=> CH3 + C2H3CO', [1.810000e+13, 0.0, 0.0]) # TsaNg et al., J. PHys. CHem. Ref. Data 15 (1986) 1087- # Reaction 870 reaction('C2H3 + HCO <=> C2H3CHO', [1.800000e+13, 0.0, 0.0]) # EXGAS # Reaction 871 reaction('C2H3CHO + OH <=> H2O + C2H3 + CO', [1.000000e+13, 0.0, 0.0]) # EXGAS # Reaction 872 reaction('C2H3CHO + O <=> C2H3 + CO + OH', [7.200000e+12, 0.0, 2000.0]) # EXGAS # Reaction 873 reaction('C2H3CHO + O <=> CH2CO + HCO + H', [5.000000e+07, 1.76, 80.0]) # EXGAS # Reaction 874 reaction('C2H3CHO + H <=> C2H3 + CO + H2', [4.000000e+13, 0.0, 4200.0]) # EXGAS # Reaction 875 reaction('C2H3CHO + H <=> C2H4 + HCO', [2.000000e+13, 0.0, 3500.0]) # EXGAS # Reaction 876 reaction('C2H3CHO + O2 <=> C2H3 + CO + HO2', [3.000000e+13, 0.0, 36000.0]) # EXGAS # **************** # aCetONe REACTIONS # Reaction 877 falloff_reaction('CH3COCH3 (+ M) <=> CH3CO + CH3 (+ M)', kf=[7.108000e+21, -1.57, 84680.0], kf0=[7.013000e+89, -20.38, 107150.0], falloff=Troe(A=0.8630336, T3=9999544000.0, T1=416.4, T2=3289899000.0)) # TrOe Fall-Off reaCtiON # Reaction 878 reaction('CH3COCH3 + O2 <=> CH3COCH2 + HO2', [6.030000e+13, 0.0, 48500.0]) # PiCHON et al., COmbust Flame, 156(2009)494-504 # Reaction 879 reaction('CH3COCH3 + O <=> CH3COCH2 + OH', [5.130000e+11, 0.21, 4890.0]) # PiCHON et al., COmbust Flame, 156(2009)494-504 # Reaction 880 reaction('CH3COCH3 + H <=> CH3COCH2 + H2', [9.800000e+05, 2.43, 5160.0]) # PiCHON et al., COmbust Flame, 156(2009)494-504 # Reaction 881 reaction('CH3COCH3 + OH <=> CH3COCH2 + H2O', [3.440000e+05, 2.4, 815.0]) # PiCHON et al., COmbust Flame, 156(2009)494-504 # Reaction 882 reaction('CH3COCH3 + HO2 <=> CH3COCH2 + H2O2', [1.700000e+13, 0.0, 20460.0]) # PiCHON et al., COmbust Flame, 156(2009)494-504 # Reaction 883 reaction('CH3COCH3 + CH3 <=> CH3COCH2 + CH4', [3.960000e+11, 0.0, 9784.0]) # PiCHON et al., COmbust Flame, 156(2009)494-504 # **************** # CH3COCH2 REACTIONS # Reaction 884 reaction('CH3COCH2 <=> CH2CO + CH3', [1.000000e+13, 0.0, 28000.0]) # SatO et al., COmbust.Flame 122 (2000) 291-311 # Reaction 885 reaction('CH3COCH2 + O2 <=> aCetOO2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 886 reaction('aCetOO2 + HO2 <=> C3ket21 + O2', [2.290000e+11, 0.0, -1790.0]) # AtkiNsON et al., 2001 # Reaction 887 reaction('aCetOO2 + H2O2 <=> C3ket21 + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 888 reaction('aCetOO2 + HO2 => aCetOO + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 889 reaction('aCetOO2 + CH3O2 => aCetOO + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 890 reaction('aCetOO <=> CH2O + CH3CO', [3.732000e+20, -2.18, 17260.0]) # PiCHON et al., COmbust Flame, 156(2009)494-504 # Reaction 891 reaction('aCetOO + O2 <=> CH3COCHO + HO2', [8.430000e+09, 0.0, 220.0]) # BaulCH et al., (2001) # ^^^^^^^^^^^^^^^^^^^ # CH3COCHO REACTIONS # Reaction 892 reaction('CH3COCO + O2 <=> CO2 + CO2 + CH3', [3.000000e+10, 0.0, 2870.0]) # Reaction 893 reaction('CH3COCO + HO2 <=> OH + CO2 + CH3CO', [2.000000e+13, 0.0, 0.0]) # Reaction 894 reaction('CH3CO + HCO <=> CH3COCHO', [1.000000e+13, 0.0, 0.0]) # 9 ALLARA aNd sHaw # Reaction 895 reaction('CH3COCHO + H <=> CH3COCO + H2', [4.000000e+13, 0.0, 4200.0]) # 26 aNC7; aldeHydiC # Reaction 896 reaction('CH3COCHO + OH <=> CH3COCO + H2O', [2.690000e+10, 0.76, -340.0]) # 26 aNC7: aldeHydiC # Reaction 897 reaction('CH3COCHO + O <=> CH3COCO + OH', [5.000000e+12, 0.0, 1790.0]) # 26 aNC7; aldeHydiC # Reaction 898 reaction('CH3COCHO + CH3 <=> CH3COCO + CH4', [1.700000e+12, 0.0, 8440.0]) # 26 aNC7: aldeHydiC # Reaction 899 reaction('CH3COCHO + HO2 <=> CH3COCO + H2O2', [2.800000e+12, 0.0, 13600.0]) # 26 aNC7: aldeHydiC # Reaction 900 reaction('CH3CO + CO <=> CH3COCO', [1.500000e+11, 0.0, 3000.0]) # 27 aNdme: CO+CH3O= # COmbustiON aNd Flame 129:253-280 (2002). # !!!!!!!!!!!!!!!!!!!!! # MetHyl ButeNOates ! # !!!!!!!!!!!!!!!!!!!!! # Reaction 901 reaction('CH2CHCHCO + H <=> CjHCHCHCO + H2', [4.210000e-03, 4.62, 2583.0]) # 8 aNC7: H+C2H4=H2 # Reaction 902 reaction('CH2CHCHCO + OH <=> CjHCHCHCO + H2O', [1.010000e+13, 0.0, 5955.0]) # 8 aNC7: OH+C2H4=H # Reaction 903 reaction('CH2CHCHCO + CH3 <=> CjHCHCHCO + CH4', [3.310000e+00, 3.7, 9500.0]) # 8 aNC7: CH3+C2H4= # Reaction 904 reaction('CH2CHCHCO + O <=> CjHCHCHCO + OH', [1.200000e+11, 0.7, 8959.0]) # 8 aNC7: C3H6+O= # Reaction 905 reaction('CH2CHCHCO + HO2 <=> CjHCHCHCO + H2O2', [8.500000e+13, 0.0, 30430.0]) # 8 revised by Pitz # Reaction 906 reaction('CH2CHCHCO + H <=> CO + C3H5-a', [1.100000e+13, 0.0, 3400.0]) # 8 aNC7: H+CH2CO=C # Reaction 907 reaction('CH2CHCHCO + H <=> C2H4 + HCCO', [1.100000e+13, 0.0, 3400.0]) # 8 aNC7: H+CH2CO=C # Reaction 908 reaction('C2H2 + HCCO <=> CjHCHCHCO', [1.610000e+40, -8.58, 20331.0]) # 8 aNist, delibera # Reaction 909 reaction('C2H3 + HCCO <=> CH2CHCHCO', [8.000000e+12, 0.0, 0.0]) # 8 rNC7*:lARger al # Reaction 910 reaction('CH3 + C2H3CO <=> C2H5CHCO', [1.000000e+13, 0.0, 0.0]) # 9 allARa aNd sHaw # Reaction 911 reaction('C4ald3OxO + O2 <=> meCOmeCO + HO2', [2.000000e+13, 0.5, 42200.0]) # as NC3H7CHO # Reaction 912 reaction('C4ald3OxO + OH <=> meCOmeCO + H2O', [2.690000e+10, 0.76, -340.0]) # 26 aNC7: aldeHydiC # Reaction 913 reaction('C4ald3OxO + H <=> meCOmeCO + H2', [4.000000e+13, 0.0, 4200.0]) # 26 aNC7; aldeHydiC # Reaction 914 reaction('C4ald3OxO + O <=> meCOmeCO + OH', [5.000000e+12, 0.0, 1790.0]) # 26 aNC7; aldeHydiC # Reaction 915 reaction('C4ald3OxO + HO2 <=> meCOmeCO + H2O2', [2.800000e+12, 0.0, 13600.0]) # 26 aNC7: aldeHydiC # Reaction 916 reaction('C4ald3OxO + CH3O <=> meCOmeCO + CH3OH', [1.150000e+11, 0.0, 1280.0]) # 26 aNC7: aldeHydiC # Reaction 917 reaction('C4ald3OxO + CH3O2 <=> meCOmeCO + CH3O2H', [1.000000e+12, 0.0, 9500.0]) # 26 aNC7: aldeHydiC # Reaction 918 reaction('meCOmeCO => CH3COCH2 + CO', [1.834000e+15, -0.73, 12910.0]) # Glaude et al., DMC C2H5CO # Reaction 919 reaction('C4ald2OxO + O2 <=> C2H5COCO + HO2', [2.000000e+13, 0.5, 42200.0]) # as NC3H7CHO # Reaction 920 reaction('C4ald2OxO + OH <=> C2H5COCO + H2O', [2.690000e+10, 0.76, -340.0]) # 26 aNC7: aldeHydiC # Reaction 921 reaction('C4ald2OxO + H <=> C2H5COCO + H2', [4.000000e+13, 0.0, 4200.0]) # 26 aNC7; aldeHydiC # Reaction 922 reaction('C4ald2OxO + O <=> C2H5COCO + OH', [5.000000e+12, 0.0, 1790.0]) # 26 aNC7; aldeHydiC # Reaction 923 reaction('C4ald2OxO + HO2 <=> C2H5COCO + H2O2', [2.800000e+12, 0.0, 13600.0]) # 26 aNC7: aldeHydiC # Reaction 924 reaction('C4ald2OxO + CH3O <=> C2H5COCO + CH3OH', [1.150000e+11, 0.0, 1280.0]) # 26 aNC7: aldeHydiC # Reaction 925 reaction('C4ald2OxO + CH3O2 <=> C2H5COCO + CH3O2H', [1.000000e+12, 0.0, 9500.0]) # 26 aNC7: aldeHydiC # Reaction 926 reaction('C2H5COCO => C2H5CO + CO', [1.834000e+15, -0.73, 12910.0]) # Glaude et al., DMC C2H5CO # ******************* Sub-meCHaNism PeNtaNal ************************* # Reaction 927 reaction('NC4H9CHO + O2 <=> NC4H9CO + HO2', [2.000000e+13, 0.5, 42200.0]) # as NC3H7CHO # Reaction 928 reaction('NC4H9CHO + OH <=> NC4H9CO + H2O', [2.690000e+10, 0.76, -340.0]) # 26 aNC7: aldeHydiC # Reaction 929 reaction('NC4H9CHO + H <=> NC4H9CO + H2', [4.000000e+13, 0.0, 4200.0]) # 26 aNC7: aldeHydiC # Reaction 930 reaction('NC4H9CHO + O <=> NC4H9CO + OH', [5.000000e+12, 0.0, 1790.0]) # 26 aNC7: aldeHydiC # Reaction 931 reaction('NC4H9CHO + HO2 <=> NC4H9CO + H2O2', [2.800000e+12, 0.0, 13600.0]) # 26 aNC7: aldeHydiC # Reaction 932 reaction('NC4H9CHO + CH3 <=> NC4H9CO + CH4', [1.700000e+12, 0.0, 8440.0]) # 26 aNC7: aldeHydiC # Reaction 933 reaction('NC4H9CHO + CH3O <=> NC4H9CO + CH3OH', [1.150000e+11, 0.0, 1280.0]) # 26 aNC7: aldeHydiC # Reaction 934 reaction('NC4H9CHO + CH3O2 <=> NC4H9CO + CH3O2H', [1.000000e+12, 0.0, 9500.0]) # 26 aNC7: aldeHydiC # Reaction 935 reaction('NC4H9CHO + OH <=> C4H8CHO-5 + H2O', [5.270000e+09, 0.97, 1586.0]) # as NC3H7CHO # Reaction 936 reaction('NC4H9CHO + OH <=> C4H8CHO-4 + H2O', [4.670000e+07, 1.61, -35.0]) # as NC3H7CHO # Reaction 937 reaction('NC4H9CHO + OH <=> C4H8CHO-3 + H2O', [4.670000e+07, 1.61, -35.0]) # as NC3H7CHO # Reaction 938 reaction('NC4H9CHO + OH <=> C4H8CHO-2 + H2O', [2.700000e+09, 1.0, -149.0]) # as NC3H7CHO # Reaction 939 reaction('NC4H9CHO + HO2 <=> C4H8CHO-5 + H2O2', [9.030000e-01, 3.65, 7153.0]) # as NC3H7CHO # Reaction 940 reaction('NC4H9CHO + HO2 <=> C4H8CHO-4 + H2O2', [1.475000e+04, 2.6, 13910.0]) # as NC3H7CHO # Reaction 941 reaction('NC4H9CHO + HO2 <=> C4H8CHO-3 + H2O2', [1.475000e+04, 2.6, 13910.0]) # as NC3H7CHO # Reaction 942 reaction('NC4H9CHO + HO2 <=> C4H8CHO-2 + H2O2', [3.610000e+03, 2.55, 10530.0]) # as NC3H7CHO # Reaction 943 reaction('NC4H9CHO + CH3O2 <=> C4H8CHO-5 + CH3O2H', [6.030000e+12, 0.0, 19380.0]) # as NC3H7CHO # Reaction 944 reaction('NC4H9CHO + CH3O2 <=> C4H8CHO-4 + CH3O2H', [9.630000e+03, 2.6, 13910.0]) # as NC3H7CHO # Reaction 945 reaction('NC4H9CHO + CH3O2 <=> C4H8CHO-3 + CH3O2H', [9.630000e+03, 2.6, 13910.0]) # as NC3H7CHO # Reaction 946 reaction('NC4H9CHO + CH3O2 <=> C4H8CHO-2 + CH3O2H', [9.630000e+03, 2.6, 11510.0]) # as NC3H7CHO # Reaction 947 reaction('NC4H9CO => pC4H9 + CO', [1.834000e+15, -0.73, 12910.0]) # Glaude et al., DMC C2H5CO # Reaction 948 reaction('C4H8CHO-2 <=> C2H3CHO + C2H5', [3.174000e+14, -0.39, 29900.0]) # as C3H6CHO-2 # Reaction 949 reaction('C4H8CHO-3 <=> CH3 + aC3H5CHO', [3.174000e+14, -0.39, 29900.0]) # as C3H6CHO-2 # Reaction 950 reaction('C4H8CHO-3 <=> C4H8-1 + HCO', [8.249000e+12, -0.18, 21900.0]) # as C3H6CHO-3 # Reaction 951 reaction('C4H8CHO-4 <=> C3H6 + CH2CHO', [7.400000e+11, 0.0, 21970.0]) # as C3H6CHO-4 # Reaction 952 reaction('C4H8CHO-5 <=> C2H4 + pC2H4CHO', [7.400000e+11, 0.0, 21970.0]) # as C3H6CHO-4 # Reaction 953 reaction('C4H5CO => NC4H5 + CO', [1.834000e+15, -0.73, 12910.0]) # Glaude et al., DMC C2H5CO # Reaction 954 reaction('CHOC2H4CHO + O2 <=> CHOC2H4CO + HO2', [4.000000e+13, 0.5, 42200.0]) # as NC3H7CHO*2 # Reaction 955 reaction('CHOC2H4CHO + OH <=> CHOC2H4CO + H2O', [5.400000e+10, 0.76, -340.0]) # 26 aNC7: aldeHydiC*2 # Reaction 956 reaction('CHOC2H4CHO + H <=> CHOC2H4CO + H2', [8.000000e+13, 0.0, 4200.0]) # 26 aNC7; aldeHydiC*2 # Reaction 957 reaction('CHOC2H4CHO + O <=> CHOC2H4CO + OH', [1.000000e+13, 0.0, 1790.0]) # 26 aNC7; aldeHydiC*2 # Reaction 958 reaction('CHOC2H4CHO + HO2 <=> CHOC2H4CO + H2O2', [5.600000e+12, 0.0, 13600.0]) # 26 aNC7: aldeHydiC*2 # Reaction 959 reaction('CHOC2H4CHO + CH3O <=> CHOC2H4CO + CH3OH', [2.300000e+11, 0.0, 1280.0]) # 26 aNC7: aldeHydiC*2 # Reaction 960 reaction('CHOC2H4CHO + CH3O2 <=> CHOC2H4CO + CH3O2H', [2.000000e+12, 0.0, 9500.0]) # 26 aNC7: aldeHydiC*2 # Reaction 961 reaction('CHOC2H4CO => pC2H4CHO + CO', [1.834000e+15, -0.73, 12910.0]) # Glaude et al., DMC C2H5CO # ******************* Sub-meCHaNism N-ButaNe ************************* # Reaction 962 reaction('NC4H10 <=> pC4H9 + H', [1.580000e+16, 0.0, 97970.0]) # as N-C4H9 DeaN et al., J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 963 reaction('NC4H10 <=> sC4H9 + H', [1.000000e+16, 0.0, 94990.0]) # as s-C4H9 DeaN et al., J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 964 reaction('NC4H10 <=> NC3H7 + CH3', [7.900000e+22, -1.8, 88630.0]) # TsaNg, J.PHys.CHem.Ref.Data 17(1988)887- # Reaction 965 reaction('NC4H10 <=> C2H5 + C2H5', [1.580000e+17, 0.0, 87040.0]) # TsaNg, INt.J.CHem.KiNet. 10(1978)821- # Reaction 966 reaction('NC4H10 + O2 <=> pC4H9 + HO2', [3.970000e+13, 0.0, 50870.0]) # TsaNg et al., J. PHys. CHem. Ref. Data 17 (1988) 887- # Reaction 967 reaction('NC4H10 + O2 <=> sC4H9 + HO2', [7.940000e+13, 0.0, 47690.0]) # TsaNg et al., J. PHys. CHem. Ref. Data 17 (1988) 887- # Reaction 968 reaction('NC4H10 + H <=> pC4H9 + H2', [1.880000e+05, 2.75, 6280.0]) # 2 aNC7, primARy f # Reaction 969 reaction('NC4H10 + H <=> sC4H9 + H2', [2.600000e+06, 2.4, 4471.0]) # 2 aNC7, seCONdARy # Reaction 970 reaction('NC4H10 + O <=> pC4H9 + OH', [1.930000e+05, 2.68, 3716.0]) # 2 aNC7, primARy f # Reaction 971 reaction('NC4H10 + O <=> sC4H9 + OH', [9.540000e+04, 2.71, 2106.0]) # 2 aNC7, seCONdARy # Reaction 972 reaction('NC4H10 + OH <=> pC4H9 + H2O', [1.050000e+10, 0.97, 1590.0]) # 2 rNC7, primARy; # Reaction 973 reaction('NC4H10 + OH <=> sC4H9 + H2O', [9.360000e+07, 1.61, -35.0]) # 2 rNC7, seCONdARy # Reaction 974 reaction('NC4H10 + HO2 <=> pC4H9 + H2O2', [1.680000e+13, 0.0, 20440.0]) # 2 aNC7, primARy f # Reaction 975 reaction('NC4H10 + HO2 <=> sC4H9 + H2O2', [1.120000e+13, 0.0, 17690.0]) # 2 aNC7, seCONdARy # Reaction 976 reaction('NC4H10 + CH3 <=> pC4H9 + CH4', [9.040000e-01, 3.65, 7154.0]) # 2 aNC7, primARy f # Reaction 977 reaction('NC4H10 + CH3 <=> sC4H9 + CH4', [5.410000e+04, 2.26, 7287.0]) # 2 aNC7, seCONdARy # Reaction 978 reaction('NC4H10 + CH3O <=> pC4H9 + CH3OH', [3.162000e+11, 0.0, 7000.0]) # 2 rNC7, primARy; # Reaction 979 reaction('NC4H10 + CH3O <=> sC4H9 + CH3OH', [2.190000e+11, 0.0, 5000.0]) # 2 aNC7, seCONdARy # Reaction 980 reaction('NC4H10 + CH3O2 <=> pC4H9 + CH3O2H', [1.680000e+13, 0.0, 20440.0]) # 2 COrreCted tO ag # Reaction 981 reaction('NC4H10 + CH3O2 <=> sC4H9 + CH3O2H', [1.120000e+13, 0.0, 17690.0]) # 2 COrreCted tO ag # Reaction 982 reaction('NC4H10 + C2H3 <=> pC4H9 + C2H4', [1.020000e+12, 0.0, 18000.0]) # 2 rNC7, primARy; # Reaction 983 reaction('NC4H10 + C2H3 <=> sC4H9 + C2H4', [8.000000e+11, 0.0, 16800.0]) # 2 rNC7, seCONdARy # Reaction 984 reaction('NC4H10 + C2H5 <=> pC4H9 + C2H6', [1.020000e+11, 0.0, 13400.0]) # 2 rNC7, primARy; # Reaction 985 reaction('NC4H10 + C2H5 <=> sC4H9 + C2H6', [1.000000e+11, 0.0, 10400.0]) # 2 rNC7, seCONdARy # Reaction 986 reaction('pC4H9 <=> sC4H9', [3.800000e+10, 0.67, 36600.0]) # MatHeu et al., INt.J.CHem.KiNet., 35 (2003) 95-119 # Reaction 987 reaction('pC4H9 <=> C2H5 + C2H4', [3.580000e+12, 0.46, 29480.0]) # CurraN, INt.J.CHem.KiNet. 38(2006)250-275 # Reaction 988 reaction('pC4H9 <=> C4H8-1 + H', [2.650000e+12, 0.25, 35710.0]) # CurraN, INt.J.CHem.KiNet. 38(2006)250-275 # Reaction 989 reaction('pC4H9 + O2 <=> C4H8-1 + HO2', [7.370000e+30, -5.48, 17900.0]) # VillaNO et al., J.PHys.CHem.A 116(2012)5068-5089 # Reaction 990 reaction('pC4H9 + HO2 <=> C4H8-1 + H2O2', [2.410000e+13, 0.0, 0.0]) # (=NC3H7/TSA88) # Reaction 991 reaction('pC4H9 + OH <=> C4H8-1 + H2O', [2.400000e+13, 0.0, 0.0]) # (=NC3H7/TSANG88) # Reaction 992 reaction('pC4H9 + H <=> C4H8-1 + H2', [1.250000e+13, 0.0, 0.0]) # (ALLARA 80) # Reaction 993 reaction('pC4H9 + CH3 <=> C4H8-1 + CH4', [2.000000e+12, 0.0, 0.0]) # (ALLARA 80) # Reaction 994 reaction('pC4H9 + C2H5 <=> C4H8-1 + C2H6', [1.600000e+12, 0.0, 0.0]) # (ALLARA 80) # Reaction 995 reaction('pC4H9 + C3H5-a <=> C4H8-1 + C3H6', [1.000000e+12, 0.0, 0.0]) # (ALLARA 80) # Reaction 996 reaction('pC4H9 + C4H713 <=> C4H8-1 + C4H8-1', [1.000000e+12, 0.0, 0.0]) # (ALLARA 80) # Reaction 997 reaction('sC4H9 + O <=> C2H5COCH3 + H', [4.818000e+13, 0.0, 0.0]) # Reaction 998 reaction('sC4H9 + O <=> CH3CHO + C2H5', [4.818000e+13, 0.0, 0.0]) # Reaction 999 reaction('pC4H9 + O <=> CH2O + NC3H7', [4.818000e+13, 0.0, 0.0]) # Reaction 1000 reaction('pC4H9 + O <=> NC3H7CHO + H', [4.818000e+13, 0.0, 0.0]) # Reaction 1001 reaction('sC4H9 <=> C3H6 + CH3', [4.790000e+10, 1.04, 30360.0]) # CurraN, INt.J.CHem.KiNet. 38(2006)250-275 # Reaction 1002 reaction('sC4H9 <=> C4H8-1 + H', [2.990000e+11, 0.59, 36820.0]) # CurraN, INt.J.CHem.KiNet. 38(2006)250-275 # Reaction 1003 reaction('sC4H9 <=> t2C4H8 + H', [2.850000e+11, 0.34, 35520.0]) # CurraN, INt.J.CHem.KiNet. 38(2006)250-275 # Reaction 1004 reaction('sC4H9 <=> C2C4H8 + H', [2.850000e+11, 0.34, 35520.0]) # CurraN, INt.J.CHem.KiNet. 38(2006)250-275 # Reaction 1005 reaction('sC4H9 + O2 <=> C4H8-1 + HO2', [6.900000e+11, 0.0, 4500.0]) # BattiN-LeClerC, PrOg.ENergy COmbust.SCi. 34(2008)440-498 # Reaction 1006 reaction('sC4H9 + O2 <=> t2C4H8 + HO2', [7.900000e+11, 0.0, 7000.0]) # BattiN-LeClerC, PrOg.ENergy COmbust.SCi. 34(2008)440-498 # Reaction 1007 reaction('sC4H9 + O2 <=> C2C4H8 + HO2', [7.900000e+11, 0.0, 7500.0]) # BattiN-LeClerC, PrOg.ENergy COmbust.SCi. 34(2008)440-498 # Reaction 1008 reaction('sC4H9 + HO2 <=> C4H8-1 + H2O2', [2.400000e+13, 0.0, 0.0]) # (=IC3H7/TSANG88) # Reaction 1009 reaction('sC4H9 + HO2 <=> t2C4H8 + H2O2', [2.400000e+13, 0.0, 0.0]) # (=IC3H7/TSANG88) # Reaction 1010 reaction('sC4H9 + HO2 <=> C2C4H8 + H2O2', [2.400000e+13, 0.0, 0.0]) # (=IC3H7/TSANG88) # Reaction 1011 reaction('sC4H9 + OH <=> C4H8-1 + H2O', [2.400000e+13, 0.0, 0.0]) # (=IC3H7/TSANG88) # Reaction 1012 reaction('sC4H9 + OH <=> t2C4H8 + H2O', [2.400000e+13, 0.0, 0.0]) # (=NC3H7/TSANG88) # Reaction 1013 reaction('sC4H9 + OH <=> C2C4H8 + H2O', [2.400000e+13, 0.0, 0.0]) # (=NC3H7/TSANG88) # Reaction 1014 reaction('sC4H9 + H <=> C4H8-1 + H2', [5.000000e+13, 0.0, 0.0]) # (ALLARA 80) # Reaction 1015 reaction('sC4H9 + H <=> t2C4H8 + H2', [5.000000e+13, 0.0, 0.0]) # (ALLARA 80) # Reaction 1016 reaction('sC4H9 + H <=> C2C4H8 + H2', [5.000000e+13, 0.0, 0.0]) # (ALLARA 80) # Reaction 1017 reaction('sC4H9 + CH3 <=> C4H8-1 + CH4', [1.000000e+12, 0.0, 0.0]) # (ALLARA 80) # Reaction 1018 reaction('sC4H9 + CH3 <=> t2C4H8 + CH4', [1.000000e+12, 0.0, 0.0]) # (ALLARA 80) # Reaction 1019 reaction('sC4H9 + CH3 <=> C2C4H8 + CH4', [1.000000e+12, 0.0, 0.0]) # (ALLARA 80) # Reaction 1020 reaction('C2C4H8 <=> t2C4H8', [3.620000e+13, 0.0, 61330.0]) # (FIT NIST 02/00) # Reaction 1021 reaction('C2C4H8 <=> C4H6 + H2', [1.000000e+13, 0.0, 65500.0]) # (76RIC/MAR) # Reaction 1022 reaction('C2C4H8 <=> C4H713 + H', [4.074000e+18, -1.0, 97350.0]) # (PITZ 86) # Reaction 1023 reaction('C2C4H8 <=> C3H5-a + CH3', [1.000000e+16, 0.0, 80800.0]) # Jeffers et al., INt.J.CHem.KiNet. 6(1974)763- # Reaction 1024 reaction('C2C4H8 + H <=> C4H713 + H2', [1.000000e+13, 0.0, 3500.0]) # (SUNDARAM 78) # Reaction 1025 reaction('C2C4H8 + O <=> C4H713 + OH', [3.480000e+11, 0.7, 5900.0]) # ST # Reaction 1026 reaction('C2C4H8 + OH <=> C4H713 + H2O', [9.000000e+06, 2.0, -60.0]) # (89ATK) # Reaction 1027 reaction('C2C4H8 + HO2 <=> C4H713 + H2O2', [1.920000e+04, 2.6, 13900.0]) # ST # Reaction 1028 reaction('C2C4H8 + CH3 <=> C4H713 + CH4', [1.000000e+11, 0.0, 8200.0]) # (SUNDARAM 78) # Reaction 1029 reaction('C2C4H8 + O <=> CH3CHCHO + CH3', [6.000000e+04, 2.56, -1130.0]) # ST # Reaction 1030 reaction('C2C4H8 + O <=> CH3CHO + C2H4', [7.230000e+05, 2.34, -1050.0]) # (PiTZ 86) # Reaction 1031 reaction('C2C4H8 + H <=> C3H6 + CH3', [7.230000e+12, 0.0, 1302.0]) # (TSANG91) # Reaction 1032 reaction('C2C4H8 + C4H713 <=> C4H8-1 + C4H713', [3.980000e+13, 0.0, 15800.0]) # (76RIC/MAR) # Reaction 1033 reaction('C2C4H8 + H <=> C4H722 + H2', [8.200000e+05, 2.5, 9790.0]) # ST # Reaction 1034 reaction('C2C4H8 + O <=> C4H722 + OH', [1.200000e+11, 0.7, 7630.0]) # ST # Reaction 1035 reaction('C2C4H8 + OH <=> C4H722 + H2O', [2.200000e+06, 2.0, 1450.0]) # ST # Reaction 1036 reaction('C2C4H8 + CH3 <=> C4H722 + CH4', [1.960000e+00, 3.5, 11700.0]) # ST # Reaction 1037 reaction('t2C4H8 <=> C4H6 + H2', [1.000000e+13, 0.0, 65500.0]) # (76RIC/MAR) # Reaction 1038 reaction('t2C4H8 <=> C4H713 + H', [4.074000e+18, -1.0, 97350.0]) # (PITZ 86) # Reaction 1039 reaction('t2C4H8 <=> C3H5-a + CH3', [1.000000e+16, 0.0, 80800.0]) # Jeffers et al., INt.J.CHem.KiNet. 6(1974)763- # Reaction 1040 reaction('t2C4H8 + H <=> C4H713 + H2', [5.000000e+12, 0.0, 3500.0]) # (ALLARA 80) # Reaction 1041 reaction('t2C4H8 + O <=> C4H713 + OH', [3.480000e+11, 0.7, 5900.0]) # ST # Reaction 1042 reaction('t2C4H8 + OH <=> C4H713 + H2O', [9.000000e+06, 2.0, -60.0]) # (89ATK) # Reaction 1043 reaction('t2C4H8 + HO2 <=> C4H713 + H2O2', [1.920000e+04, 2.6, 13900.0]) # ST # Reaction 1044 reaction('t2C4H8 + CH3 <=> C4H713 + CH4', [1.000000e+11, 0.0, 8200.0]) # (SUNDARAM 78) # Reaction 1045 reaction('t2C4H8 + O <=> CH3CHCHO + CH3', [6.000000e+04, 2.56, -1130.0]) # ST # Reaction 1046 reaction('t2C4H8 + O <=> CH3CHO + C2H4', [7.230000e+05, 2.34, -1050.0]) # (PiTZ 86) # Reaction 1047 reaction('t2C4H8 + H <=> C3H6 + CH3', [7.230000e+12, 0.0, 1302.0]) # (TSANG91) # Reaction 1048 reaction('t2C4H8 + C4H713 <=> C4H8-1 + C4H713', [3.980000e+13, 0.0, 15800.0]) # (76RIC/MAR) # Reaction 1049 reaction('t2C4H8 + H <=> C4H722 + H2', [8.200000e+05, 2.5, 9790.0]) # ST # Reaction 1050 reaction('t2C4H8 + O <=> C4H722 + OH', [1.200000e+11, 0.7, 7630.0]) # ST # Reaction 1051 reaction('t2C4H8 + OH <=> C4H722 + H2O', [2.200000e+06, 2.0, 1450.0]) # ST # Reaction 1052 reaction('t2C4H8 + CH3 <=> C4H722 + CH4', [1.960000e+00, 3.5, 11700.0]) # ST # Reaction 1053 reaction('C4H8-1 <=> C4H713 + H', [4.078000e+18, -1.0, 97350.0]) # (PiTZ 86) # Reaction 1054 reaction('C3H5-a + CH3 <=> C4H8-1', [1.020000e+14, -0.32, -130.0]) # TsaNg 1991 # Reaction 1055 reaction('C4H8-1 <=> C2H3 + C2H5', [1.000000e+19, -1.0, 96770.0]) # (PiTZ 88) # Reaction 1056 reaction('C4H8-1 + O2 <=> C4H713 + HO2', [4.000000e+12, 0.0, 40000.0]) # (WALKER 77EST*RTi*1.8-2.2) # Reaction 1057 reaction('C4H8-1 + HO2 <=> C4H713 + H2O2', [1.000000e+11, 0.0, 17060.0]) # (WALKER 77) # Reaction 1058 reaction('C4H8-1 + HO2 <=> C4H714 + H2O2', [6.000000e+11, 0.0, 17000.0]) # TOuCHARd # Reaction 1059 reaction('C4H8-1 + OH <=> C4H713 + H2O', [4.186000e+06, 2.0, -543.0]) # (89ATK/1.5) # Reaction 1060 reaction('C4H8-1 + OH <=> C4H714 + H2O', [2.670000e+06, 2.0, 450.0]) # TOuCHARd # Reaction 1061 reaction('C4H8-1 + OH <=> C4H712 + H2O', [1.100000e+06, 2.0, 1450.0]) # TOuCHARd # Reaction 1062 reaction('C4H8-1 + OH <=> C4H711 + H2O', [2.200000e+06, 2.0, 2780.0]) # TOuCHARd # Reaction 1063 reaction('C4H8-1 + O <=> C2H5 + CH2CHO', [6.000000e+04, 2.56, -1130.0]) # ST # Reaction 1064 reaction('C4H8-1 + O <=> C3H5O + CH3', [6.000000e+04, 2.56, -1130.0]) # ST # Reaction 1065 reaction('C4H8-1 + O <=> C3H6 + CH2O', [7.230000e+05, 2.34, -1050.0]) # (PiTZ 86) # Reaction 1066 reaction('C4H8-1 + O <=> C4H713 + OH', [2.600000e+12, 0.0, 4500.0]) # (WALKER 77) # Reaction 1067 reaction('C4H8-1 + O <=> C4H714 + OH', [5.100000e+13, 0.0, 7850.0]) # TOuCHARd # Reaction 1068 reaction('C4H8-1 + O <=> C4H712 + OH', [6.000000e+10, 0.7, 7630.0]) # TOuCHARd # Reaction 1069 reaction('C4H8-1 + O <=> C4H711 + OH', [1.200000e+11, 0.7, 8960.0]) # TOuCHARd # Reaction 1070 reaction('C4H8-1 + H <=> C4H713 + H2', [1.950000e+13, 0.0, 4445.0]) # (LOSER 89*3) # Reaction 1071 reaction('C4H8-1 + H <=> C4H714 + H2', [2.850000e+07, 2.0, 7700.0]) # TOuCHARd # Reaction 1072 reaction('C4H8-1 + H <=> C4H712 + H2', [4.100000e+05, 2.5, 9790.0]) # TOuCHARd # Reaction 1073 reaction('C4H8-1 + H <=> C4H711 + H2', [8.200000e+05, 2.5, 12280.0]) # TOuCHARd # Reaction 1074 reaction('C4H8-1 + CH3 <=> C4H714 + CH4', [1.000000e+11, 0.0, 7300.0]) # (ALLARA 80) # Reaction 1075 reaction('C4H8-1 + CH3 <=> C4H713 + CH4', [1.000000e+11, 0.0, 7300.0]) # (ALLARA 80) # Reaction 1076 reaction('C4H8-1 + CH3 <=> C4H712 + CH4', [9.800000e-01, 3.5, 11700.0]) # TOuCHARd # Reaction 1077 reaction('C4H8-1 + CH3 <=> C4H711 + CH4', [1.380000e+00, 3.5, 12900.0]) # TOuCHARd # Reaction 1078 reaction('C4H8-1 + C2H3 <=> C4H713 + C2H4', [7.200000e+11, 0.0, 5008.0]) # (91TSA)as C3H6 # Reaction 1079 reaction('C4H8-1 + C2H5 <=> C4H713 + C2H6', [1.000000e+11, 0.0, 8300.0]) # (ALLARA 80) # Reaction 1080 reaction('C4H8-1 + C3H5-a <=> C4H713 + C3H6', [8.000000e+10, 0.0, 12400.0]) # (ALLARA 80) # Reaction 1081 reaction('C4H8-1 + C3H5-s <=> C4H713 + C3H6', [8.000000e+10, 0.0, 12400.0]) # (ALLARA 80) # Reaction 1082 reaction('C4H8-1 + C3H5-t <=> C4H713 + C3H6', [8.000000e+10, 0.0, 12400.0]) # (ALLARA 80) # Reaction 1083 reaction('C4H8-1 + H <=> C3H6 + CH3', [7.230000e+12, 0.0, 1302.0]) # (TSANG91) # Reaction 1084 reaction('C4H714 <=> C2H4 + C2H3', [5.000000e+13, 0.0, 38000.0]) # (85SCHARFE) # Reaction 1085 reaction('C4H714 <=> C4H6 + H', [3.160000e+13, 0.0, 34780.0]) # Nist # Reaction 1086 reaction('C4H714 + O2 <=> C4H6 + HO2', [1.020000e+12, 0.0, 22654.0]) # (08/09/2000DV) # Reaction 1087 reaction('C4H714 + HO2 <=> C4H6 + H2O2', [1.800000e+12, 0.0, 0.0]) # (=C3H5-a+H/10) # Reaction 1088 reaction('C4H714 + HO2 => C3H5-a + CH2O + OH', [1.000000e+12, 0.0, 0.0]) # Reaction 1089 reaction('C4H714 + OH <=> C4H6 + H2O', [4.000000e+13, 0.0, 0.0]) # Reaction 1090 reaction('C4H714 + O <=> C4H6 + OH', [4.000000e+13, 0.0, 0.0]) # Reaction 1091 reaction('C4H714 + H <=> C4H6 + H2', [3.160000e+13, 0.0, 0.0]) # (PiTZ 86) # Reaction 1092 reaction('C4H714 + CH3 <=> C4H6 + CH4', [7.940000e+12, 0.0, 0.0]) # (SCHARFE 85) # Reaction 1093 reaction('C4H714 + C2H3 <=> C4H6 + C2H4', [4.000000e+12, 0.0, 0.0]) # (PiTZ 86) # Reaction 1094 reaction('C4H714 + C2H5 <=> C4H6 + C2H6', [4.000000e+12, 0.0, 0.0]) # (PiTZ 86) # Reaction 1095 reaction('C4H714 + C2H5 <=> C4H8-1 + C2H4', [5.000000e+11, 0.0, 0.0]) # (PiTZ 86) # Reaction 1096 reaction('C4H714 + C3H3 <=> C4H6 + C3H4-p', [4.000000e+12, 0.0, 0.0]) # (=C4H7+C2H3) # Reaction 1097 reaction('C4H714 + C3H3 <=> C4H6 + C3H4-a', [4.000000e+12, 0.0, 0.0]) # (=C4H7+C2H3) # Reaction 1098 reaction('C4H714 + C3H5-a <=> C4H6 + C3H6', [6.300000e+12, 0.0, 0.0]) # (ALLARA 80) # Reaction 1099 reaction('C4H714 + C4H714 <=> C4H6 + C4H8-1', [3.160000e+12, 0.0, 0.0]) # (SCHARFE 85) # Reaction 1100 reaction('C4H714 + C2H6 <=> C4H8-1 + C2H5', [3.000000e+13, 0.0, 12300.0]) # (85SCHARFE) # Reaction 1101 reaction('C4H714 + C2H4 <=> C4H8-1 + C2H3', [1.000000e+11, 0.0, 15000.0]) # (85SCHARFE) # Reaction 1102 reaction('C4H714 + C3H6 <=> C4H8-1 + C3H5-a', [1.000000e+11, 0.0, 9800.0]) # (85SCHARFE) # Reaction 1103 reaction('C4H714 + C4H8-1 <=> C4H8-1 + C4H713', [1.000000e+11, 0.0, 8300.0]) # (85SCHARFE) # Reaction 1104 reaction('C4H6 + C4H714 <=> NC4H5 + C4H8-1', [6.320000e+02, 3.13, 20010.0]) # (=C4H7) # Reaction 1105 reaction('C4H6 + C4H714 <=> iC4H5 + C4H8-1', [6.320000e+02, 3.13, 18010.0]) # (=C4H7) # Reaction 1106 reaction('C4H713 <=> C4H6 + H', [7.940000e+13, 0.0, 49900.0]) # (Stabel89) # Reaction 1107 reaction('C4H713 + O2 <=> C4H6 + HO2', [2.000000e+09, 0.0, -1506.0]) # (94KOJiMA C+F/5) # Reaction 1108 reaction('C4H713 + HO2 <=> C4H6 + H2O2', [1.000000e+12, 0.0, 0.0]) # (13/6/97) # Reaction 1109 reaction('C4H713 + HO2 => C2H3CHO + CH3 + OH', [7.000000e+12, 0.0, -1000.0]) # Reaction 1110 reaction('C4H713 + HO2 => C2H3 + CH3CHO + OH', [7.000000e+12, 0.0, -1000.0]) # Reaction 1111 reaction('C4H713 + HO2 => CH2O + C3H5-s + OH', [7.000000e+12, 0.0, -1000.0]) # Reaction 1112 reaction('C4H713 + OH <=> C4H6 + H2O', [4.000000e+13, 0.0, 0.0]) # (21/05/97) # Reaction 1113 reaction('C4H713 + O <=> C4H6 + OH', [4.000000e+13, 0.0, 0.0]) # (21/05/97) # Reaction 1114 reaction('C4H713 + O <=> C2H3CHO + CH3', [6.030000e+13, 0.0, 0.0]) # TsaNg 1991 J. PHys. CHem. Ref. Data vOl. 20 pp. 221-273 # Reaction 1115 reaction('C4H713 + H <=> C4H6 + H2', [3.160000e+12, 0.0, 0.0]) # (PiTZ 86) # Reaction 1116 reaction('C4H713 + CH3 <=> C4H6 + CH4', [1.000000e+13, 0.0, 0.0]) # (SCHARFE 85) # Reaction 1117 reaction('C4H713 + C2H3 <=> C4H6 + C2H4', [4.000000e+12, 0.0, 0.0]) # (PiTZ 86) # Reaction 1118 reaction('C4H713 + C2H5 <=> C4H6 + C2H6', [4.000000e+12, 0.0, 0.0]) # (PiTZ 86) # Reaction 1119 reaction('C4H713 + C2H5 <=> C4H8-1 + C2H4', [5.000000e+11, 0.0, 0.0]) # (PiTZ 86) # Reaction 1120 reaction('C4H713 + C3H3 <=> C4H6 + C3H4-p', [4.000000e+12, 0.0, 0.0]) # (=C4H7+C2H3) # Reaction 1121 reaction('C4H713 + C3H3 <=> C4H6 + C3H4-a', [4.000000e+12, 0.0, 0.0]) # (=C4H7+C2H3) # Reaction 1122 reaction('C4H713 + C3H5-a <=> C4H6 + C3H6', [6.300000e+12, 0.0, 0.0]) # (ALLARA 80) # Reaction 1123 reaction('C4H713 + C3H5-a <=> C4H8-1 + C3H4-a', [1.000000e+12, 0.0, 0.0]) # (SCHARFE 85) # Reaction 1124 reaction('C4H713 + C4H713 <=> C4H6 + C4H8-1', [3.000000e+12, 0.0, 0.0]) # (SCHARFE 85) # Reaction 1125 reaction('C3H4-a + CH3 <=> C4H712', [2.000000e+11, 0.0, 8110.0]) # Kerr et PARsONage, (1972)NIST # Reaction 1126 reaction('C4H712 <=> butyNe + H', [4.000000e+12, 0.0, 38000.0]) # ST # Reaction 1127 reaction('C4H712 + O2 => C2H5CO + CH2O', [4.600000e+16, -1.39, 1010.0]) # ST # Reaction 1128 reaction('C4H722 <=> C3H4-p + CH3', [2.000000e+13, 0.0, 31500.0]) # ST # Reaction 1129 reaction('C4H711 <=> C2H2 + C2H5', [2.000000e+13, 0.0, 33000.0]) # ST # Reaction 1130 reaction('C4H711 <=> C4H714', [1.500000e+08, 1.0, 29400.0]) # ST # Reaction 1131 reaction('C4H711 <=> C4H713', [1.670000e+13, 1.0, 34500.0]) # ST # Reaction 1132 reaction('C4H711 + O2 => HCO + C2H5CHO', [4.600000e+16, -1.39, 1010.0]) # ST # Reaction 1133 reaction('C4H711 + CH2O <=> C4H8-1 + HCO', [5.420000e+03, 2.81, 5862.0]) # (TSANG HAMPSON 86) # Reaction 1134 reaction('C3H3 + CH3 <=> butyNe', [5.000000e+12, 0.0, 0.0]) # (87WU/KERN ) # Reaction 1135 reaction('butyNe + HO2 <=> NC4H5 + H2O2', [5.000000e+11, 0.0, 17000.0]) # (ESTIMEE) # Reaction 1136 reaction('butyNe + HO2 <=> iC4H5 + H2O2', [5.000000e+11, 0.0, 17000.0]) # (C3H4-p) # Reaction 1137 reaction('butyNe + OH <=> NC4H5 + H2O', [2.600000e+02, 3.0, 200.0]) # (C3H4-p) # Reaction 1138 reaction('butyNe + OH <=> iC4H5 + H2O', [2.600000e+02, 3.0, 200.0]) # (C3H4-p) # Reaction 1139 reaction('butyNe + OH <=> CH2CO + C2H5', [4.000000e-04, 4.5, -1000.0]) # (C3H4-p) # Reaction 1140 reaction('butyNe + O <=> C3H6 + CO', [2.000000e+13, 0.0, 1660.0]) # (87CVE) # Reaction 1141 reaction('butyNe + H <=> C3H4-a + CH3', [1.300000e+05, 2.5, 1000.0]) # (95HiD/HiG) # Reaction 1142 reaction('butyNe + H <=> C2H5 + C2H2', [6.500000e+04, 2.5, 1000.0]) # (95HiD/HiG) # Reaction 1143 reaction('butyNe + H <=> iC4H5 + H2', [6.500000e+13, 0.0, 9400.0]) # (95HiD/HiG) # Reaction 1144 reaction('butyNe + H <=> NC4H5 + H2', [6.500000e+13, 0.0, 9400.0]) # (95HiD/HiG) # Reaction 1145 reaction('butyNe + CH3 <=> iC4H5 + CH4', [1.000000e+14, 0.0, 19500.0]) # (95HiD/HiG) # Reaction 1146 reaction('butyNe + CH3 <=> NC4H5 + CH4', [1.000000e+14, 0.0, 19500.0]) # (95HiD/HiG) # Reaction 1147 reaction('butyN2 <=> C4H612', [3.000000e+13, 0.0, 67000.0]) # (95HiD/HiG) # Reaction 1148 reaction('butyN2 + H <=> C3H4-p + CH3', [2.600000e+05, 2.5, 1000.0]) # (95HiD/HiG) # Reaction 1149 reaction('butyNe <=> C4H612', [2.500000e+13, 0.0, 65000.0]) # (95HiD/HiG) # Reaction 1150 reaction('C4H612 + H <=> C3H4-a + CH3', [6.000000e+12, 0.0, 2100.0]) # (95HiD/HiG) # Reaction 1151 reaction('C4H612 + H <=> C3H4-p + CH3', [6.000000e+12, 0.0, 2100.0]) # (95HiD/HiG) # Reaction 1152 reaction('iC3H7 + C2H2 <=> C4H6 + CH3', [2.770000e+10, 0.0, 6504.0]) # (88TSA) # Reaction 1153 reaction('C4H6 <=> C2H4 + C2H2', [1.000000e+14, 0.0, 75000.0]) # (NiST) # Reaction 1154 reaction('C4H6 <=> NC4H5 + H', [1.580000e+16, 0.0, 110000.0]) # (85DEA) # Reaction 1155 reaction('C4H6 + O2 <=> NC4H5 + HO2', [2.800000e+13, 0.0, 62500.0]) # (EST WALKER95) # Reaction 1156 reaction('C4H6 + O2 <=> iC4H5 + HO2', [1.400000e+12, 0.0, 50600.0]) # (EST WALKER95) # Reaction 1157 reaction('C4H6 + HO2 <=> NC4H5 + H2O2', [4.000000e+11, 0.0, 12600.0]) # (Est Walker77)*2 # Reaction 1158 reaction('C4H6 + HO2 <=> iC4H5 + H2O2', [2.000000e+11, 0.0, 9920.0]) # (Est Walker77)*2 # Reaction 1159 reaction('C4H6 + OH <=> NC4H5 + H2O', [1.000000e+07, 2.0, 7253.0]) # (88LiU/MUL E>*RTi/2.29) # Reaction 1160 reaction('C4H6 + OH <=> iC4H5 + H2O', [8.000000e+06, 2.0, 3744.0]) # (88LiU/MUL E>*RTi/2.17) # Reaction 1161 reaction('C4H6 + O <=> NC4H5 + OH', [4.530000e+15, -0.475, 7028.0]) # (93ADU/FON-85CVE) # Reaction 1162 reaction('C4H6 + O <=> iC4H5 + OH', [2.270000e+15, -0.475, 7028.0]) # (93ADU/FON-85CVE) # Reaction 1163 reaction('C4H6 + H <=> C3H4-p + CH3', [7.000000e+12, 0.0, 6000.0]) # Reaction 1164 reaction('C4H6 + H <=> C3H4-a + CH3', [7.000000e+12, 0.0, 6000.0]) # Reaction 1165 reaction('C4H6 + H <=> NC4H5 + H2', [5.000000e+15, 0.0, 22800.0]) # (93HiD/HiG) # Reaction 1166 reaction('C4H6 + H <=> iC4H5 + H2', [2.500000e+15, 0.0, 22800.0]) # (93HiD/HiG) # Reaction 1167 reaction('C4H6 + CH3 <=> NC4H5 + CH4', [4.000000e+14, 0.0, 22800.0]) # (93HiD/HiG) # Reaction 1168 reaction('C4H6 + CH3 <=> iC4H5 + CH4', [2.000000e+14, 0.0, 22800.0]) # (93HiD/HiG) # Reaction 1169 reaction('C4H6 + C2H3 <=> NC4H5 + C2H4', [6.320000e+02, 3.13, 20010.0]) # (EST 14/4) # Reaction 1170 reaction('C4H6 + C2H3 <=> iC4H5 + C2H4', [6.320000e+02, 3.13, 18010.0]) # (EST 14/4) # Reaction 1171 reaction('C2H3CHO + C2H3 <=> C4H6 + HCO', [2.800000e+21, -2.44, 14720.0]) # JetSurf2.0 # Reaction 1172 reaction('C4H6 <=> C4H4 + H2', [2.500000e+15, 0.0, 94700.0]) # 96HID/HIG # Reaction 1173 reaction('C4H6 + C2H3 <=> C6H6 + H2 + H', [5.620000e+11, 0.0, 3240.0]) # 95LEU/LIN # Reaction 1174 reaction('C4H6 + OH <=> CH2O + C3H5-a', [6.000000e+12, 0.0, -393.0]) # (EST/C4H6+OH) # Reaction 1175 reaction('C4H6 + OH <=> C2H3CHO + CH3', [6.000000e+12, 0.0, -393.0]) # (EST/C4H6+OH) # Reaction 1176 reaction('C4H6 + HO2 <=> C4H6O25 + OH', [1.200000e+12, 0.0, 14000.0]) # Estimated # Reaction 1177 reaction('OC4H6 <=> C4H6O23', [2.000000e+14, 0.0, 50600.0]) # 76CRA/LUT # Reaction 1178 reaction('C4H6O23 <=> aC3H5CHO', [1.950000e+13, 0.0, 49400.0]) # 89LIF/BID # Reaction 1179 reaction('C4H6O23 <=> C2H4 + CH2CO', [5.750000e+15, 0.0, 69300.0]) # 89LIF/BID # Reaction 1180 reaction('C4H6O23 <=> C2H2 + C2H4O1,2', [1.000000e+16, 0.0, 75800.0]) # 89LIF/BID # Reaction 1181 reaction('C4H6O25 <=> C4H4O + H2', [5.300000e+12, 0.0, 48500.0]) # 86LIF/BID1 # Reaction 1182 reaction('C4H4O <=> CO + C3H4-p', [1.780000e+15, 0.0, 77500.0]) # 86LIF/BID2 # Reaction 1183 reaction('C4H4O <=> C2H2 + CH2CO', [5.010000e+14, 0.0, 77500.0]) # 86LIF/BID2 # Reaction 1184 reaction('C4H6 + OH <=> HOC4H6', [7.000000e+12, 0.0, -994.0]) # (88LiU/MUL 1BAR) # Reaction 1185 reaction('HOC4H6 => OC4H6 + H', [5.000000e+15, 0.0, 28000.0]) # (C2H2OH) # Reaction 1186 reaction('C4H6 + O => OC4H6', [3.000000e+13, 0.0, 80.0]) # (85CVE*2.14 RTi) # Reaction 1187 reaction('OC4H6 + O => CH2CHO + CH2CHO', [1.200000e+08, 1.44, 530.0]) # (C2H4) # Reaction 1188 reaction('OC4H6 + OH => CH2CO + C2H3 + H2O', [2.024000e+13, 0.0, 5955.0]) # (C2H4) # Reaction 1189 reaction('OC4H6 + HO2 => CH2CHO + CH2CHO + OH', [1.000000e+12, 0.0, 14964.0]) # (C3H6) # Reaction 1190 reaction('OC4H6 + O => C4H5O + OH', [5.850000e+12, 0.0, 1808.0]) # (CH3CHO) # Reaction 1191 reaction('OC4H6 + C2H3 => C4H5O + C2H4', [1.700000e+12, 0.0, 8440.0]) # (CH3CHO+CH3) # Reaction 1192 reaction('OC4H6 + C3H5-a => C4H5O + C3H6', [1.700000e+12, 0.0, 8440.0]) # (CH3CHO+CH3) # Reaction 1193 reaction('C4H6 + HO2 => C4H6O2H', [2.000000e+11, 0.0, 8000.0]) # (C2H4) # Reaction 1194 reaction('C4H6O2H => C2H3CHO + OH + CH2', [1.000000e+10, 0.0, 19500.0]) # (C2H4O2H) # Reaction 1195 reaction('C4H6O2H => OC4H6 + OH', [2.000000e+11, 0.0, 19500.0]) # (C2H4O2H) # Reaction 1196 reaction('C4H5O + H => OC4H6', [5.000000e+12, 0.0, 0.0]) # (12/03/98) # Reaction 1197 reaction('C4H5O + O2 => C2H3CHO + CO + OH', [1.000000e+12, 0.0, 25000.0]) # (12/11/97 C2H2OH) # Reaction 1198 reaction('C4H5O => CH2CO + C2H3', [1.000000e+15, 0.0, 65000.0]) # (7/5/97) # Reaction 1199 reaction('C4H5O => CO + C2H2 + CH3', [1.000000e+15, 0.0, 65000.0]) # (14/5/97) # Reaction 1200 reaction('C4H5O => CO + C3H5-a', [5.000000e+14, 0.0, 60000.0]) # (7/5/97) # Reaction 1201 reaction('OC4H6 + OH <=> C4H5O + H2O', [1.780000e+13, 0.0, 3610.0]) # Reaction 1202 reaction('OC4H6 + H <=> C4H5O + H2', [8.000000e+13, 0.0, 9680.0]) # Reaction 1203 reaction('OC4H6 + HO2 <=> C4H5O + H2O2', [1.130000e+13, 0.0, 30430.0]) # Reaction 1204 reaction('OC4H6 + CH3 <=> C4H5O + CH4', [1.070000e+12, 0.0, 11830.0]) # Reaction 1205 reaction('iC4H5 + O2 <=> C2H3CO + CH2O', [2.000000e+11, 0.0, 14000.0]) # (ESTIMEE) # Reaction 1206 reaction('iC4H5 + O => CH2CO + C2H3', [1.000000e+13, 0.0, 2000.0]) # (C2H3+O <23/4/97) # Reaction 1207 reaction('iC4H5 + HO2 <=> CH2CO + C2H3 + OH', [1.000000e+12, 0.0, 2000.0]) # (C2H3+HO2<30/5/97) # Reaction 1208 reaction('C3H6 + iC4H5 <=> C3H5-a + C4H6', [1.000000e+11, 0.0, 9800.0]) # (C2H5 14/5/97) # Reaction 1209 reaction('iC4H5 + CH2O <=> C4H6 + HCO', [4.000000e+12, 0.0, 8840.0]) # (20/07/2000) # Reaction 1210 falloff_reaction('C2H3 + C2H2 (+ M) <=> iC4H5 (+ M)', kf=[1.000000e+04, 2.35, 17900.0], kf0=[2.600000e+38, -7.41, 7500.0]) # (94WAN/FRE ) # Reaction 1211 falloff_reaction('iC4H5 (+ M) <=> C4H4 + H (+ M)', kf=[1.000000e+14, 0.0, 50000.0], kf0=[2.000000e+15, 0.0, 42000.0]) # (92MiL/MEL) # Reaction 1212 falloff_reaction('NC4H5 (+ M) <=> C4H4 + H (+ M)', kf=[1.000000e+14, 0.0, 37000.0], kf0=[1.000000e+14, 0.0, 30000.0]) # (92MiLL/MEL) # Reaction 1213 reaction('NC4H5 <=> C2H3 + C2H2', [5.000000e+13, 0.0, 44000.0]) # (93HiD/HiG) # Reaction 1214 reaction('NC4H5 + O2 <=> C2H3CHO + HCO', [2.000000e+11, 0.0, 14000.0]) # (26/6/97 *2) # Reaction 1215 reaction('NC4H5 + O => C3H5-a + CO', [1.000000e+13, 0.0, 2000.0]) # (C2H3+O <23/4/97) # Reaction 1216 reaction('NC4H5 + OH <=> C4H4 + H2O', [2.000000e+07, 2.0, 1000.0]) # (MiLLER 92) # Reaction 1217 reaction('NC4H5 + HO2 => C3H5-a + CO + OH', [1.000000e+13, 0.0, 0.0]) # (C2H3+HO2 3/10/97*) # Reaction 1218 reaction('NC4H5 + H <=> C4H4 + H2', [1.000000e+14, 0.0, 0.0]) # (LiNDSTEDT 95*RTi*7.2-2.4) # Reaction 1219 reaction('NC4H5 + CH2O <=> C4H6 + HCO', [4.000000e+12, 0.0, 8840.0]) # (20/07/2000) # Reaction 1220 reaction('C3H6 + NC4H5 <=> C3H5-a + C4H6', [1.000000e+11, 0.0, 9800.0]) # (C2H5 14/5/97) # Reaction 1221 reaction('C2H + C2H3 <=> C4H4', [1.000000e+14, 0.0, 0.0]) # DuraN et al.,J.PHys.CHem.,92(1988)636- # Reaction 1222 three_body_reaction('C4H4 + M <=> C2H2 + C2H2 + M', [5.600000e+19, 0.0, 84500.0]) # Hidaka et al.,(1989) # Reaction 1223 three_body_reaction('C4H4 + M <=> C4H2 + H2 + M', [2.400000e+19, 0.0, 84500.0]) # Hidaka et al.,(1989) # Reaction 1224 three_body_reaction('C4H4 + M <=> NC4H3 + H + M', [1.000000e+20, 0.0, 99300.0]) # (KURZ/FRA89) # Reaction 1225 reaction('C4H4 <=> iC4H3 + H', [6.300000e+13, 0.0, 87100.0]) # (92HiD/FRA89) # Reaction 1226 reaction('C4H4 <=> C4H2 + H2', [1.260000e+15, 0.0, 94700.0]) # (KURZ/FRA89) # Reaction 1227 reaction('C4H4 + O2 <=> NC4H3 + HO2', [1.000000e+13, 0.0, 63200.0]) # (Est Walker95) # Reaction 1228 reaction('C4H4 + O2 <=> iC4H3 + HO2', [1.000000e+13, 0.0, 44640.0]) # (Est Walker95) # Reaction 1229 reaction('C4H4 + HO2 <=> NC4H3 + H2O2', [2.000000e+11, 0.0, 12600.0]) # (Est C4H6) # Reaction 1230 reaction('C4H4 + HO2 <=> iC4H3 + H2O2', [1.000000e+11, 0.0, 9920.0]) # (Est C4H6) # Reaction 1231 reaction('C4H4 + HO2 <=> C3H3 + HCO + OH', [4.000000e+11, 0.0, 8000.0]) # (=C2H4+HO2*2) # Reaction 1232 reaction('C4H4 + O <=> C3H4-a + CO', [3.000000e+13, 0.0, 1810.0]) # (LiNDST95) # Reaction 1233 reaction('C4H4 + H <=> NC4H3 + H2', [6.650000e+05, 2.53, 12240.0]) # 97WAN/FRE # Reaction 1234 reaction('C4H4 + H <=> iC4H3 + H2', [3.330000e+05, 2.53, 9240.0]) # 97WAN/FRE # Reaction 1235 reaction('C4H4 + OH <=> NC4H3 + H2O', [3.100000e+07, 2.0, 3430.0]) # 97WAN/FRE # Reaction 1236 reaction('C4H4 + OH <=> iC4H3 + H2O', [1.550000e+07, 2.0, 430.0]) # 97WAN/FRE # Reaction 1237 reaction('C4H4 + O <=> C3H3 + HCO', [6.000000e+08, 1.45, -860.0]) # = C4H6+O # Reaction 1238 reaction('C2H2 + C2H2 <=> iC4H3 + H', [6.310000e+13, 0.0, 41600.0]) # (88DUR/AMO) # Reaction 1239 reaction('iC4H3 + O2 <=> CH2CO + HCCO', [1.000000e+12, 0.0, 0.0]) # (MiLLER 92) # Reaction 1240 reaction('iC4H3 + OH <=> C4H2 + H2O', [3.000000e+13, 0.0, 0.0]) # (MiLLER 92) # Reaction 1241 reaction('iC4H3 + O <=> H2C4O + H', [2.000000e+13, 0.0, 0.0]) # (MiLLER 92) # Reaction 1242 reaction('iC4H3 + H <=> C4H2 + H2', [5.000000e+13, 0.0, 0.0]) # (MiLLER 92) # Reaction 1243 falloff_reaction('iC4H3 (+ M) <=> C4H2 + H (+ M)', kf=[1.000000e+14, 0.0, 55000.0], kf0=[2.500000e+15, 0.0, 48000.0]) # (92MiLL/MEL) # Reaction 1244 falloff_reaction('NC4H3 (+ M) <=> C4H2 + H (+ M)', kf=[1.000000e+14, 0.0, 36000.0], kf0=[1.000000e+14, 0.0, 30000.0]) # (92MiLL/MEL) # Reaction 1245 reaction('NC4H3 + OH <=> C4H2 + H2O', [3.000000e+13, 0.0, 0.0]) # (LiNDST95) # Reaction 1246 reaction('NC4H3 + H <=> C4H2 + H2', [5.000000e+13, 0.0, 0.0]) # (LiNDST95) # Reaction 1247 reaction('NC4H3 + H <=> iC4H3 + H', [1.000000e+14, 0.0, 0.0]) # (MiLLER 92) # Reaction 1248 falloff_reaction('C2H2 + C2H (+ M) <=> NC4H3 (+ M)', kf=[8.300000e+10, 0.899, -363.0], kf0=[1.240000e+31, -4.718, 1871.0], efficiencies='CO:1.5 C2H6:3.0 CH4:2.0 CO2:2.0 H2O:6.0 C2H2:2.5 C2H4:2.5 H2:2.0', falloff=Troe(A=1.0, T3=100.0, T1=5613.0, T2=13387.0)) # 92WAN # Reaction 1249 falloff_reaction('C2H2 + C2H (+ M) <=> iC4H3 (+ M)', kf=[8.300000e+10, 0.899, -363.0], kf0=[1.240000e+31, -4.718, 1871.0], efficiencies='CO:1.5 C2H6:3.0 CH4:2.0 CO2:2.0 H2O:6.0 C2H2:2.5 C2H4:2.5 H2:2.0', falloff=Troe(A=1.0, T3=100.0, T1=5613.0, T2=13387.0)) # 92WAN # Reaction 1250 reaction('H2C4O + OH <=> CH2CO + HCCO', [1.000000e+07, 2.0, 2000.0]) # (MiLLER 92) # Reaction 1251 reaction('H2C4O + H <=> C2H2 + HCCO', [5.000000e+13, 0.0, 3000.0]) # (MiLLER 92) # Reaction 1252 three_body_reaction('C4H2 + M <=> C4H + H + M', [3.500000e+17, 0.0, 80065.0]) # (78TAN/GAR) # Reaction 1253 reaction('C4H2 + OH <=> H2C4O + H', [6.660000e+12, 0.0, -410.0]) # (MiLLER 92) # Reaction 1254 reaction('C4H2 + O <=> C3H2 + CO', [1.200000e+12, 0.0, 0.0]) # (MiLLER 89) # ******************* Sub-meCHaNism 2-ButaNOl ************************* # Reaction 1255 reaction('sC4H9OH + H <=> sC4H9O + H2', [5.360000e+04, 2.53, 4405.0]) # Reaction 1256 reaction('sC4H9OH + OH <=> sC4H9O + H2O', [1.500000e+10, 0.8, 2534.0]) # Reaction 1257 reaction('sC4H9OH + O <=> sC4H9O + OH', [1.460000e-03, 4.73, 1727.0]) # Reaction 1258 reaction('sC4H9OH + HO2 <=> sC4H9O + H2O2', [2.500000e+12, 0.0, 24000.0]) # Reaction 1259 reaction('sC4H9OH + CH3 <=> sC4H9O + CH4', [1.020000e+00, 3.57, 8221.0]) # Reaction 1260 reaction('sC4H9OH + HCO <=> sC4H9O + CH2O', [3.400000e+04, 2.5, 13500.0]) # Reaction 1261 reaction('sC4H9OH + CH3O <=> sC4H9O + CH3OH', [2.300000e+10, 0.0, 2900.0]) # Reaction 1262 reaction('sC4H9OH + CH3O2 <=> sC4H9O + CH3O2H', [1.500000e+12, 0.0, 15000.0]) # Reaction 1263 reaction('sC4H9OH + C2H5 <=> sC4H9O + C2H6', [1.000000e+11, 0.0, 9200.0]) # Reaction 1264 reaction('sC4H9OH + pC4H9 <=> sC4H9O + NC4H10', [1.000000e+11, 0.0, 9200.0]) # Reaction 1265 reaction('sC4H9OH + sC4H9 <=> sC4H9O + NC4H10', [1.000000e+11, 0.0, 9200.0]) # ******************* Sub-meCHaNism ButaNal *************************** # iNitiatiON # Reaction 1266 reaction('NC3H7CHO <=> NC3H7CO + H', [5.000000e+15, 0.0, 85000.0]) # *28/06 # Reaction 1267 reaction('NC3H7CHO <=> C3H6CHO-2 + H', [5.000000e+15, 0.0, 94990.0]) # *28/06 # Reaction 1268 reaction('NC3H7CHO <=> C3H6CHO-3 + H', [5.000000e+15, 0.0, 94990.0]) # *28/06 # Reaction 1269 reaction('NC3H7CHO <=> C3H6CHO-4 + H', [8.000000e+15, 0.0, 98000.0]) # *28/06 # Reaction 1270 reaction('NC3H7CHO => NC3H7 + HCO', [6.000000e+14, 0.0, 79100.0]) # *28/06 # Reaction 1271 reaction('NC3H7CHO <=> pC2H4CHO + CH3', [1.000000e+17, 0.0, 84650.0]) # asC4H10 DeaN, J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 1272 reaction('NC3H7CHO <=> C2H5 + CH2CHO', [1.580000e+17, 0.0, 80280.0]) # asC4H10 DeaN, J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 1273 reaction('NC3H7CHO + O2 <=> NC3H7CO + HO2', [3.000000e+13, 0.0, 39150.0]) # BAULCH92 # Reaction 1274 reaction('NC3H7CHO + O2 <=> C3H6CHO-2 + HO2', [4.000000e+13, 0.0, 47690.0]) # Reaction 1275 reaction('NC3H7CHO + O2 <=> C3H6CHO-3 + HO2', [4.000000e+13, 0.0, 47690.0]) # Reaction 1276 reaction('NC3H7CHO + O2 <=> C3H6CHO-4 + HO2', [4.000000e+13, 0.0, 50870.0]) # metatHesis # Reaction 1277 reaction('NC3H7CHO + H <=> NC3H7CO + H2', [4.100000e+09, 1.16, 2405.0]) # (BAULCH92) # Reaction 1278 reaction('NC3H7CHO + H <=> C3H6CHO-2 + H2', [1.300000e+06, 2.4, 4471.0]) # 2 aNC7, seCONdARy # Reaction 1279 reaction('NC3H7CHO + H <=> C3H6CHO-3 + H2', [1.300000e+06, 2.4, 4471.0]) # 2 aNC7, seCONdARy # Reaction 1280 reaction('NC3H7CHO + H <=> C3H6CHO-4 + H2', [9.500000e+04, 2.75, 6280.0]) # 2 aNC7, primARy f # Reaction 1281 reaction('NC3H7CHO + O <=> NC3H7CO + OH', [5.850000e+12, 0.0, 1808.0]) # (BAULCH92) # Reaction 1282 reaction('NC3H7CHO + O <=> C3H6CHO-2 + OH', [4.770000e+04, 2.71, 2106.0]) # 2 aNC7, seCONdARy # Reaction 1283 reaction('NC3H7CHO + O <=> C3H6CHO-3 + OH', [4.770000e+04, 2.71, 2106.0]) # 2 aNC7, seCONdARy # Reaction 1284 reaction('NC3H7CHO + O <=> C3H6CHO-4 + OH', [9.500000e+04, 2.68, 3716.0]) # 2 aNC7, primARy f # Reaction 1285 reaction('NC3H7CHO + OH <=> NC3H7CO + H2O', [2.350000e+10, 0.73, -1113.0]) # (BAULCH92) # Reaction 1286 reaction('NC3H7CHO + OH <=> C3H6CHO-2 + H2O', [4.680000e+07, 1.61, -35.0]) # 2 rNC7, seCONdARy # Reaction 1287 reaction('NC3H7CHO + OH <=> C3H6CHO-3 + H2O', [4.680000e+07, 1.61, -35.0]) # 2 rNC7, seCONdARy # Reaction 1288 reaction('NC3H7CHO + OH <=> C3H6CHO-4 + H2O', [5.250000e+09, 0.97, 1590.0]) # 2 rNC7, primARy; # Reaction 1289 reaction('NC3H7CHO + HO2 <=> NC3H7CO + H2O2', [3.100000e+12, 0.0, 11920.0]) # (BAULCH92) # Reaction 1290 reaction('NC3H7CHO + HO2 <=> C3H6CHO-2 + H2O2', [5.600000e+12, 0.0, 17690.0]) # 2 aNC7, seCONdARy # Reaction 1291 reaction('NC3H7CHO + HO2 <=> C3H6CHO-3 + H2O2', [5.600000e+12, 0.0, 17690.0]) # 2 aNC7, seCONdARy # Reaction 1292 reaction('NC3H7CHO + HO2 <=> C3H6CHO-4 + H2O2', [8.500000e+12, 0.0, 20440.0]) # 2 aNC7, primARy f # Reaction 1293 reaction('NC3H7CHO + CH3 <=> NC3H7CO + CH4', [1.700000e+12, 0.0, 8440.0]) # (BEELY/HUNT76) # Reaction 1294 reaction('NC3H7CHO + CH3 <=> C3H6CHO-2 + CH4', [2.705000e+04, 2.26, 7287.0]) # 2 aNC7, seCONdARy # Reaction 1295 reaction('NC3H7CHO + CH3 <=> C3H6CHO-3 + CH4', [2.705000e+04, 2.26, 7287.0]) # 2 aNC7, seCONdARy # Reaction 1296 reaction('NC3H7CHO + CH3 <=> C3H6CHO-4 + CH4', [4.500000e-03, 3.65, 7154.0]) # 2 aNC7, primARy f # Reaction 1297 reaction('NC3H7CHO + HCO <=> NC3H7CO + CH2O', [1.700000e+12, 0.0, 8440.0]) # idem CH3CHO+CH3 # Reaction 1298 reaction('NC3H7CHO + CH3O <=> NC3H7CO + CH3OH', [1.150000e+11, 0.0, 1280.0]) # 26 aNC7: aldeHydiC # Reaction 1299 reaction('NC3H7CHO + CH3O2 <=> NC3H7CO + CH3O2H', [1.000000e+12, 0.0, 9500.0]) # 26 aNC7: aldeHydiC # Reaction 1300 reaction('NC3H7CHO + C2H5 <=> NC3H7CO + C2H6', [1.700000e+12, 0.0, 8440.0]) # idem CH3 # Reaction 1301 reaction('NC3H7CHO + C2H3 <=> NC3H7CO + C2H4', [1.700000e+12, 0.0, 8440.0]) # idem CH3 # deCOmpOsitiON # Reaction 1302 reaction('NC3H7CO <=> C2H5CHCO + H', [4.658000e+10, 0.79, 42550.0]) # rev / 2.000E+11 0.51 2.620E+03 / # Reaction 1303 reaction('NC3H7CO <=> CH2CO + C2H5', [2.745000e+09, 1.41, 35830.0]) # rev / 1.000E+04 2.48 6.130E+03 / # Reaction 1304 three_body_reaction('NC3H7CO + M <=> NC3H7 + CO + M', [8.640000e+15, 0.0, 14400.0]) # (WILK89) idem CH3CO+m # Reaction 1305 reaction('C3H6CHO-4 + O2 <=> C3H6CHO-4O2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 1306 reaction('C3H6CHO-4O2 + HO2 <=> but4OOH1*O + O2', [2.113000e+10, 0.0, -3640.0]) # ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 1307 reaction('C3H6CHO-4O2 + H2O2 <=> but4OOH1*O + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 1308 reaction('C3H6CHO-4O2 + HO2 => C3H6CHO-4O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 1309 reaction('C3H6CHO-4O2 + CH3O2 => C3H6CHO-4O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 1310 reaction('C3H6CHO-4O <=> CH2O + pC2H4CHO', [2.000000e+13, 0.0, 20000.0]) # Reaction 1311 reaction('C3H6CHO-4O + O2 <=> CHOC2H4CHO + HO2', [8.430000e+09, 0.0, 220.0]) # BaulCH et al., (2001) # Reaction 1312 reaction('C3H6CHO-3 + O2 <=> C3H6CHO-3O2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 1313 reaction('C3H6CHO-3O2 + HO2 <=> but3OOH1*O + O2', [2.113000e+10, 0.0, -3640.0]) # ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 1314 reaction('C3H6CHO-3O2 + H2O2 <=> but3OOH1*O + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 1315 reaction('C3H6CHO-3O2 + HO2 => C3H6CHO-3O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 1316 reaction('C3H6CHO-3O2 + CH3O2 => C3H6CHO-3O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 1317 reaction('C3H6CHO-3O <=> CH3CHO + CH2CHO', [2.000000e+13, 0.0, 20000.0]) # Reaction 1318 reaction('C3H6CHO-3O + O2 <=> C4ald2OxO + HO2', [8.430000e+09, 0.0, 220.0]) # BaulCH et al., (2001) # Reaction 1319 reaction('C3H6CHO-2 + O2 <=> C3H6CHO-2O2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 1320 reaction('C3H6CHO-2O2 + HO2 <=> but2OOH1*O + O2', [2.113000e+10, 0.0, -3640.0]) # ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 1321 reaction('C3H6CHO-2O2 + H2O2 <=> but2OOH1*O + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 1322 reaction('C3H6CHO-2O2 + HO2 => C3H6CHO-2O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 1323 reaction('C3H6CHO-2O2 + CH3O2 => C3H6CHO-2O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 1324 reaction('C3H6CHO-2O <=> CHOCHO + C2H5', [2.000000e+13, 0.0, 20000.0]) # Reaction 1325 reaction('C3H6CHO-2O + O2 <=> C4ald3OxO + HO2', [8.430000e+09, 0.0, 220.0]) # BaulCH et al., (2001) # ****************************** # LOw-temperature # Reaction 1326 reaction('C4H8-1 + OH <=> pC4H8OH-2', [1.370000e+12, 0.0, -1040.0]) # ST # Reaction 1327 reaction('C4H8-1 + OH <=> sC4H8OH-1', [1.370000e+12, 0.0, -1040.0]) # ST # Reaction 1328 reaction('C2C4H8 + OH <=> sC4H8OH-3', [2.740000e+12, 0.0, -1040.0]) # ST # Reaction 1329 reaction('t2C4H8 + OH <=> sC4H8OH-3', [2.740000e+12, 0.0, -1040.0]) # ST # Reaction 1330 reaction('pC4H8OH-2 + O2 <=> pC4H8OH-2OO', [1.800000e+19, -2.5, 0.0]) # 2ks # Reaction 1331 reaction('sC4H8OH-1 + O2 <=> sC4H8OH-1OO', [1.500000e+18, -2.5, 0.0]) # kt # Reaction 1332 reaction('sC4H8OH-3 + O2 <=> sC4H8OH-3OO', [9.500000e+18, -2.5, 0.0]) # kp+kt # Reaction 1333 reaction('pC4H8OH-2OO <=> C2H5CHO + CH2O + OH', [1.000000e+09, 0.0, 30.0]) # StARk et al., # Reaction 1334 reaction('sC4H8OH-1OO <=> C2H5CHO + CH2O + OH', [1.000000e+09, 0.0, 30.0]) # StARk et al., # Reaction 1335 reaction('sC4H8OH-3OO <=> CH3CHO + CH3CHO + OH', [1.000000e+09, 0.0, 30.0]) # StARk et al., # Reaction 1336 reaction('sC4H8OH-1 <=> CH3CHO + C2H5', [1.516000e+12, 0.602, 31120.0]) # Reaction 1337 reaction('sC4H8OH-3 <=> CH3 + C2H5CHO', [1.516000e+12, 0.602, 31120.0]) # Reaction 1338 reaction('pC4H9 + O2 <=> C4H91O2', [4.820000e+36, -8.23, 5170.0]) # DeSaiN et al., J.PHys.CHem.A 107(2003)4415-4427 # Reaction 1339 reaction('sC4H9 + O2 <=> C4H92O2', [1.840000e+45, -11.1, 6540.0]) # DeSaiN et al., J.PHys.CHem.A 107(2003)4415-4427 # Reaction 1340 reaction('C4H91O2 <=> NC3H7CHO + OH', [1.844000e+05, 2.37, 36500.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-3s) # Reaction 1341 reaction('C4H91O2 <=> C4H81OOH2j', [1.922000e+07, 1.53, 28600.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-4s) # Reaction 1342 reaction('C4H91O2 <=> C4H81OOH3j', [8.520000e+06, 1.37, 17900.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-5s) # Reaction 1343 reaction('C4H91O2 <=> C4H81OOH4j', [1.464000e+06, 1.4, 20500.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-6p) # Reaction 1344 reaction('C4H92O2 <=> C2H5COCH3 + OH', [1.250000e+06, 2.08, 35600.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-3t) # Reaction 1345 reaction('C4H92O2 <=> C4H82OOH1j', [5.520000e+07, 1.49, 32400.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-4p) # Reaction 1346 reaction('C4H92O2 <=> C4H82OOH3j', [7.080000e+08, 1.16, 28800.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-4s) # Reaction 1347 reaction('C4H92O2 <=> C4H82OOH4j', [1.494000e+08, 1.12, 21500.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-5p) # Reaction 1348 reaction('C4H81OOH2j + O2 <=> but1OOH2O2', [1.840000e+45, -11.1, 6540.0]) # DeSaiN et al., J.PHys.CHem.A 107(2003)4415-4427 # Reaction 1349 reaction('C4H81OOH3j + O2 <=> but1OOH3O2', [1.840000e+45, -11.1, 6540.0]) # DeSaiN et al., J.PHys.CHem.A 107(2003)4415-4427 # Reaction 1350 reaction('C4H81OOH4j + O2 <=> but1OOH4O2', [4.820000e+36, -8.23, 5170.0]) # DeSaiN et al., J.PHys.CHem.A 107(2003)4415-4427 # Reaction 1351 reaction('C4H82OOH1j + O2 <=> but2OOH1O2', [4.820000e+36, -8.23, 5170.0]) # DeSaiN et al., J.PHys.CHem.A 107(2003)4415-4427 # Reaction 1352 reaction('C4H82OOH3j + O2 <=> but2OOH3O2', [1.840000e+45, -11.1, 6540.0]) # DeSaiN et al., J.PHys.CHem.A 107(2003)4415-4427 # Reaction 1353 reaction('C4H82OOH4j + O2 <=> but2OOH4O2', [4.820000e+36, -8.23, 5170.0]) # DeSaiN et al., J.PHys.CHem.A 107(2003)4415-4427 # Reaction 1354 reaction('but1OOH2O2 => but1OOH2*O + OH', [4.870000e+05, 2.18, 35100.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-3t) # Reaction 1355 reaction('but1OOH2O2 => but2OOH1*O + OH', [9.560000e+07, 1.36, 26600.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-4s-2kCal) # Reaction 1356 reaction('but1OOH3O2 => but4OOH2*O + OH', [4.870000e+05, 2.18, 35100.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-3t) # Reaction 1357 reaction('but1OOH3O2 => but3OOH1*O + OH', [9.300000e+07, 1.11, 16200.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-5s-2kCal) # Reaction 1358 reaction('but1OOH4O2 => but4OOH1*O + OH', [6.500000e+04, 2.51, 36500.0], options='duplicate') # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-3s) # Reaction 1359 reaction('but1OOH4O2 => but4OOH1*O + OH', [1.032000e+06, 1.41, 14400.0], options='duplicate') # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-6s-2kCal) # Reaction 1360 reaction('but2OOH1O2 => but2OOH1*O + OH', [6.500000e+04, 2.51, 36500.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-3s) # Reaction 1361 reaction('but2OOH1O2 => but1OOH2*O + OH', [2.520000e+07, 1.39, 23300.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-4t-2kCal) # Reaction 1362 reaction('but2OOH3O2 => but3OOH2*O + OH', [4.870000e+05, 2.18, 35100.0], options='duplicate') # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-3t) # Reaction 1363 reaction('but2OOH3O2 => but3OOH2*O + OH', [2.520000e+07, 1.39, 23300.0], options='duplicate') # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-4t-2kCal) # Reaction 1364 reaction('but2OOH4O2 => but3OOH1*O + OH', [6.500000e+04, 2.51, 36500.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-3s) # Reaction 1365 reaction('but2OOH4O2 => but4OOH2*O + OH', [1.450000e+08, 0.94, 13800.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 (1-5t-2kCal) # Reaction 1366 reaction('but2OOH1*O => C2H5CHO + HCO + OH', [6.000000e+14, 0.0, 42330.0]) # Reaction 1367 reaction('but3OOH1*O => CH3CHO + CH2CHO + OH', [6.000000e+14, 0.0, 42330.0]) # Reaction 1368 reaction('but4OOH1*O => CH2O + pC2H4CHO + OH', [6.000000e+14, 0.0, 42330.0]) # Reaction 1369 reaction('but1OOH2*O => C2H5CO + CH2O + OH', [6.000000e+14, 0.0, 42330.0]) # Reaction 1370 reaction('but3OOH2*O => CH3CO + CH3CHO + OH', [6.000000e+14, 0.0, 42330.0]) # Reaction 1371 reaction('but4OOH2*O => CH2O + CH3COCH2 + OH', [6.000000e+14, 0.0, 42330.0]) # Reaction 1372 reaction('C4H81OOH2j => C4H8Cy1O2 + OH', [1.710000e+09, 1.06, 10900.0]) # VillaNO et al., J.PHys.CHem.A, 116(2012)5068-5089 (beta s-p) # Reaction 1373 reaction('C4H81OOH3j => C4H8Cy1O3 + OH', [2.590000e+09, 0.69, 16000.0]) # VillaNO et al., J.PHys.CHem.A, 116(2012)5068-5089 (gamma s-p) # Reaction 1374 reaction('C4H81OOH4j => C4H8Cy1O4 + OH', [1.720000e+08, 0.76, 11100.0]) # VillaNO et al., J.PHys.CHem.A, 116(2012)5068-5089 (delta p-p) # Reaction 1375 reaction('C4H82OOH1j => C4H8Cy1O2 + OH', [2.350000e+10, 0.68, 10800.0]) # VillaNO et al., J.PHys.CHem.A, 116(2012)5068-5089 (beta p-s) # Reaction 1376 reaction('C4H82OOH3j => C4H8Cy2O3 + OH', [4.780000e+09, 0.79, 9600.0], options='duplicate') # VillaNO et al., J.PHys.CHem.A, 116(2012)5068-5089 (beta s-s) # Reaction 1377 reaction('C4H82OOH3j => C4H8Cy2O3 + OH', [1.010000e+10, 0.67, 10500.0], options='duplicate') # VillaNO et al., J.PHys.CHem.A, 116(2012)5068-5089 (beta s-s) # Reaction 1378 reaction('C4H82OOH4j => C4H8Cy1O3 + OH', [2.440000e+09, 0.78, 18000.0]) # VillaNO et al., J.PHys.CHem.A, 116(2012)5068-5089 (gamma p-s) # Reaction 1379 reaction('C4H8Cy1O2 + H => H2 + C3H6CHO-2', [9.600000e+08, 1.5, 2785.0]) # 25 dbr, see sHee # Reaction 1380 reaction('C4H8Cy1O2 + H => H2 + C2H5COCH2', [4.800000e+08, 1.5, 2005.0]) # 25 dbr, see sHee # Reaction 1381 reaction('C4H8Cy1O3 + H => H2 + C3H6CHO-3', [9.600000e+08, 1.5, 2785.0]) # 25 dbr, see sHee # Reaction 1382 reaction('C4H8Cy1O3 + H => H2 + aCetOCH2', [4.800000e+08, 1.5, 2005.0]) # 25 dbr, see sHee # Reaction 1383 reaction('C4H8Cy1O4 + H => H2 + C3H6CHO-4', [1.920000e+09, 1.5, 2005.0]) # 25 dbr, see sHee # Reaction 1384 reaction('C4H8Cy2O3 + H => H2 + CH3CHCOCH3', [9.600000e+08, 1.5, 2005.0]) # 25 dbr, see sHee # Reaction 1385 reaction('C4H8Cy1O2 + OH => H2O + C3H6CHO-2', [4.800000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 1386 reaction('C4H8Cy1O2 + OH => H2O + C2H5COCH2', [2.400000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 1387 reaction('C4H8Cy1O3 + OH => H2O + C3H6CHO-3', [4.800000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 1388 reaction('C4H8Cy1O3 + OH => H2O + aCetOCH2', [2.400000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 1389 reaction('C4H8Cy1O4 + OH => H2O + C3H6CHO-4', [9.600000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 1390 reaction('C4H8Cy2O3 + OH => H2O + CH3CHCOCH3', [4.800000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 1391 reaction('C4H8Cy1O2 + HO2 => H2O2 + C3H6CHO-2', [8.000000e+12, 0.0, 14400.0]) # 25 my evaNs-pO # Reaction 1392 reaction('C4H8Cy1O2 + HO2 => H2O2 + C2H5COCH2', [4.000000e+12, 0.0, 13260.0]) # 25 my evaNs-pO # Reaction 1393 reaction('C4H8Cy1O3 + HO2 => H2O2 + C3H6CHO-3', [8.000000e+12, 0.0, 14400.0]) # 25 my evaNs-pO # Reaction 1394 reaction('C4H8Cy1O3 + HO2 => H2O2 + aCetOCH2', [4.000000e+12, 0.0, 13260.0]) # 25 my evaNs-pO # Reaction 1395 reaction('C4H8Cy1O4 + HO2 => H2O2 + C3H6CHO-4', [1.600000e+13, 0.0, 14400.0]) # 25 my evaNs-pO # Reaction 1396 reaction('C4H8Cy2O3 + HO2 => H2O2 + CH3CHCOCH3', [8.000000e+12, 0.0, 13260.0]) # 25 my evaNs-pO # Reaction 1397 reaction('C4H8Cy1O2 <=> NC3H7CHO', [1.590000e+12, -0.75, 46420.0]) # JOsHi et al., J.PHys.CHem.A, 109(2005)8016-8027 # Reaction 1398 reaction('C4H8Cy1O2 <=> C2H5COCH3', [1.590000e+12, -0.75, 46420.0]) # JOsHi et al., J.PHys.CHem.A, 109(2005)8016-8027 # Reaction 1399 reaction('C4H8Cy2O3 <=> C2H5COCH3', [3.180000e+12, -0.75, 46420.0]) # JOsHi et al., J.PHys.CHem.A, 109(2005)8016-8027 # Reaction 1400 reaction('C4H82OOH1j <=> CH2CHO + C2H5 + OH', [4.870000e+12, 0.32, 29600.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 # Reaction 1401 reaction('C4H81OOH2j <=> C3H5O + CH3 + OH', [1.090000e+09, 1.43, 29500.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 # Reaction 1402 reaction('C4H82OOH3j <=> CH3CHCHO + CH3 + OH', [2.780000e+11, 0.7, 32500.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 # Reaction 1403 reaction('C4H91O2 <=> C4H8-1 + HO2', [1.258000e+08, 1.38, 26900.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 # Reaction 1404 reaction('C4H92O2 <=> C4H8-1 + HO2', [5.130000e+09, 1.0, 28400.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 # Reaction 1405 reaction('C4H92O2 <=> C2C4H8 + HO2', [3.400000e+10, 0.67, 28700.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 # Reaction 1406 reaction('C4H92O2 <=> t2C4H8 + HO2', [1.450000e+10, 0.8, 27900.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 # Reaction 1407 reaction('C4H91O2 + HO2 <=> C4H91O2H + O2', [2.290000e+11, 0.0, -1790.0]) # AtkiNsON et al., 2001 # Reaction 1408 reaction('C4H91O2 + H2O2 <=> C4H91O2H + HO2', [2.410000e+12, 0.0, 9936.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 1409 reaction('C4H91O2 + HO2 => pC4H9O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 1410 reaction('C4H91O2 + CH3O2 => pC4H9O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 1411 reaction('C4H91O2 + C4H91O2 => pC4H9O + pC4H9O + O2', [2.410000e+10, 0.0, 0.0]) # !AtkiNsON et al., UIPAC(2001) # Reaction 1412 reaction('C4H91O2H <=> pC4H9O + OH', [6.000000e+14, 0.0, 42330.0]) # Reaction 1413 reaction('pC4H9O <=> NC3H7CHO + H', [1.700000e+13, 0.0, 20510.0]) # Rauk et al., J.CaN.CHem., 81(2003)431-442 # Reaction 1414 reaction('pC4H9O <=> CH2O + NC3H7', [9.120000e+13, 0.0, 14360.0]) # Rauk et al., J.CaN.CHem., 81(2003)431-442 # Reaction 1415 reaction('pC4H9O + O2 <=> NC3H7CHO + HO2', [3.610000e+10, 0.0, 1090.0]) # AtkiNsON 2001 # Reaction 1416 reaction('C4H92O2 + HO2 <=> C4H92O2H + O2', [2.290000e+11, 0.0, -1790.0]) # AtkiNsON et al., 2001 # Reaction 1417 reaction('C4H92O2 + H2O2 <=> C4H92O2H + HO2', [2.410000e+12, 0.0, 9936.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 15(1986)1087- # Reaction 1418 reaction('C4H92O2 + HO2 => sC4H9O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 1419 reaction('C4H92O2 + CH3O2 => sC4H9O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 1420 reaction('C4H92O2 + C4H91O2 => sC4H9O + pC4H9O + O2', [2.410000e+10, 0.0, 0.0]) # !AtkiNsON et al., UIPAC(2001) # Reaction 1421 reaction('C4H92O2 + C4H92O2 => sC4H9O + sC4H9O + O2', [2.410000e+10, 0.0, 0.0]) # !AtkiNsON et al., UIPAC(2001) # Reaction 1422 reaction('C4H92O2H <=> sC4H9O + OH', [6.000000e+14, 0.0, 42330.0]) # Reaction 1423 reaction('sC4H9O <=> C2H5COCH3 + H', [1.510000e+13, 0.0, 18070.0]) # Rauk et al., J.CaN.CHem., 81(2003)431-442 # Reaction 1424 reaction('sC4H9O <=> CH3CHO + C2H5', [5.250000e+13, 0.0, 11690.0]) # Rauk et al., J.CaN.CHem., 81(2003)431-442 # Reaction 1425 reaction('sC4H9O <=> CH3 + C2H5CHO', [1.780000e+13, 0.0, 14890.0]) # Rauk et al., J.CaN.CHem., 81(2003)431-442 # Reaction 1426 reaction('sC4H9O + O2 <=> C2H5COCH3 + HO2', [8.430000e+09, 0.0, 420.0]) # AtkiNsON 2001 # Reaction 1427 reaction('C4H8-1 + HO2 <=> C4H81OOH2j', [2.470000e+04, 2.13, 12160.0]) # CHeN et al., J.PHys.CHem.A, 104 (2000) 4997-5012 # Reaction 1428 reaction('C4H8-1 + HO2 <=> C4H82OOH1j', [7.740000e+03, 2.29, 11080.0]) # CHeN et al., J.PHys.CHem.A, 104 (2000) 4997-5012 # Reaction 1429 reaction('C2C4H8 + HO2 <=> C4H82OOH3j', [1.548000e+04, 2.29, 11080.0]) # CHeN et al., J.PHys.CHem.A, 104 (2000) 4997-5012 # Reaction 1430 reaction('t2C4H8 + HO2 <=> C4H82OOH3j', [1.548000e+04, 2.29, 11080.0]) # CHeN et al., J.PHys.CHem.A, 104 (2000) 4997-5012 # Reaction 1431 reaction('C2C4H8 + HO2 <=> C4H8Cy2O3 + OH', [4.070000e+11, 0.0, 11940.0]) # StOtHARd et al., J.CHem.SOC.FARaday TraNs.86(1990)2115- # Reaction 1432 reaction('t2C4H8 + HO2 <=> C4H8Cy2O3 + OH', [4.070000e+11, 0.0, 11940.0]) # StOtHARd et al., J.CHem.SOC.FARaday TraNs.86(1990)2115- # Reaction 1433 reaction('C4H81OOH3j => C3H6 + CH2O + OH', [1.230000e+09, 1.3, 24900.0]) # VillaNO et al., J.PHys.CHem.A, 116 (2012) 5068-5089 # Reaction 1434 reaction('C4H81OOH4j => C2H4 + C2H4O2H', [2.330000e+12, 0.6, 29000.0]) # VillaNO et al., J.PHys.CHem.A, 116 (2012) 5068-5089 # Reaction 1435 reaction('C4H82OOH4j => C2H4 + CH3CHO + OH', [3.080000e+08, 1.5, 23500.0]) # VillaNO et al., J.PHys.CHem.A, 116 (2012) 5068-5089 # Reaction 1436 reaction('C4H91O2 + pC4H9 <=> pC4H9O + pC4H9O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 1437 reaction('C4H91O2 + sC4H9 <=> pC4H9O + sC4H9O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 1438 reaction('C4H92O2 + pC4H9 <=> sC4H9O + pC4H9O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 1439 reaction('C4H92O2 + sC4H9 <=> sC4H9O + sC4H9O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 1440 reaction('pC4H9 + HO2 <=> pC4H9O + OH', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 1441 reaction('sC4H9 + HO2 <=> sC4H9O + OH', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 1442 reaction('C4H91O2 + CH3 <=> pC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 1443 reaction('C4H92O2 + CH3 <=> sC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 1444 reaction('pC4H9 + CH3O2 <=> pC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 1445 reaction('sC4H9 + CH3O2 <=> sC4H9O + CH3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 1446 reaction('C4H713 + O2 <=> C4H73O2', [6.000000e+09, 0.0, -2300.0]) # Reaction 1447 reaction('C4H713 + O2 <=> C4H71O2', [6.000000e+09, 0.0, -2300.0]) # Reaction 1448 reaction('C4H73O2 <=> C4H6 + HO2', [5.130000e+09, 1.0, 28400.0]) # VillaNO et al., J.PHys.CHem.A, 115(2011)13425-13442 # Reaction 1449 reaction('C4H73O2 <=> C4H63OOH4j', [8.619000e+08, 1.0, 35500.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (CyC sat 5 + 3Hp alk) # Reaction 1450 reaction('C4H71O2 <=> C4H61OOH4j', [1.481000e+08, 1.0, 21000.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (CyC iNsat 7 + 3Hp all) # Reaction 1451 reaction('C4H63OOH4j + O2 <=> C4H63OOH4O2', [1.500000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (kt) # Reaction 1452 reaction('C4H61OOH4j + O2 <=> C4H61OOH4O2', [1.200000e+10, 0.0, -2300.0]) # Reaction 1453 reaction('C4H63OOH4O2 => C4H54O2H3*O + OH', [2.873000e+08, 1.0, 25500.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (CyC sat 5 + 1Ht all)-2kCal # Reaction 1454 reaction('C4H61OOH4O2 => C4H54O2H1*O + OH', [9.872000e+07, 1.0, 26500.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (CyC iNsat 7 + 2Hs all)-2kCal # Reaction 1455 reaction('C4H54O2H3*O => CH2O + C2H3CO + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 1456 reaction('C4H73O2 <=> CH3CHO + CH2CHO', [1.700000e+09, 1.0, 26400.0]) # BattiN-LeClerC, PrOg.ENer.COmbust.SCi. 34 (2008) 440-498 # Reaction 1457 reaction('C4H71O2 <=> CH3CHCHO + CH2O', [1.700000e+09, 1.0, 26400.0]) # BattiN-LeClerC, PrOg.ENer.COmbust.SCi. 34 (2008) 440-498 # !!!!!!!!!!!!!! # LLNL # !!!!!!!!!!!!!! # Reaction 1458 reaction('C3H6 + O => CH2CO + CH3 + H', [2.500000e+07, 1.76, 76.0]) # Reaction 1459 reaction('CH2CO + CH3 + H => C3H6 + O', [1.000000e+00, 0.0, 0.0]) # Reaction 1460 reaction('C3H6 + O => CH3CHCO + H + H', [2.500000e+07, 1.76, 76.0]) # Reaction 1461 reaction('CH3COCH3 + CH3O => CH3COCH2 + CH3OH', [1.000000e+11, 0.0, 7000.0]) # Reaction 1462 reaction('CH3COCH2 + CH3OH => CH3COCH3 + CH3O', [1.000000e+10, 0.0, 9000.0]) # Reaction 1463 reaction('C2H5CO => C2H5 + CO', [1.834000e+15, -0.73, 12910.0]) # Reaction 1464 reaction('C2H5 + CO => C2H5CO', [1.510000e+11, 0.0, 4810.0]) # Reaction 1465 reaction('C3H2 + O2 => HCCO + CO + H', [5.000000e+13, 0.0, 0.0]) # Reaction 1466 reaction('C3H6O1-2 => C2H4 + CH2O', [6.000000e+14, 0.0, 60000.0]) # Reaction 1467 reaction('C2H4 + CH2O => C3H6O1-2', [2.970000e+11, 0.0, 50000.0]) # Reaction 1468 reaction('C3H6O1-3 => C2H4 + CH2O', [6.000000e+14, 0.0, 60000.0]) # Reaction 1469 reaction('C2H4 + CH2O => C3H6O1-3', [2.970000e+11, 0.0, 31080.0]) # Reaction 1470 reaction('C3H4-a + HO2 => C2H4 + CO + OH', [1.000000e+12, 0.0, 14000.0]) # Reaction 1471 reaction('C2H4 + CO + OH => C3H4-a + HO2', [1.000000e+00, 0.0, 0.0]) # Reaction 1472 reaction('C3H5-t + O2 => C3H4-a + HO2', [1.890000e+30, -5.59, 15540.0]) # Reaction 1473 reaction('C3H4-a + HO2 => C3H5-t + O2', [1.569000e+31, -5.82, 26610.0]) # Reaction 1474 reaction('C3H5-t + O2 => CH3COCH2 + O', [3.810000e+17, -1.36, 5580.0]) # Reaction 1475 reaction('CH3COCH2 + O => C3H5-t + O2', [2.000000e+11, 0.0, 17500.0]) # Reaction 1476 reaction('C3H4-p + C3H5-a => C3H3 + C3H6', [1.000000e+12, 0.0, 7700.0]) # Reaction 1477 reaction('C3H3 + C3H6 => C3H4-p + C3H5-a', [4.931000e+16, -1.73, 37950.0]) # Reaction 1478 three_body_reaction('OCHO + M => H + CO2 + M', [2.443000e+15, -0.5, 26500.0]) # Reaction 1479 three_body_reaction('H + CO2 + M => OCHO + M', [7.500000e+13, 0.0, 29000.0]) # Reaction 1480 reaction('HCCO + O2 => CO2 + HCO', [2.400000e+11, 0.0, -854.0]) # Reaction 1481 reaction('CO2 + HCO => HCCO + O2', [1.474000e+14, 0.0, 133600.0]) # Reaction 1482 reaction('tC3H6CHO => iC3H5CHO + H', [2.879000e+16, -0.63, 41280.0]) # Reaction 1483 reaction('iC3H5CHO + H => tC3H6CHO', [1.300000e+13, 0.0, 1200.0]) # Reaction 1484 reaction('tC3H6CHO => iC3H6CO + H', [8.876000e+16, -0.71, 44350.0]) # Reaction 1485 reaction('iC3H6CO + H => tC3H6CHO', [1.300000e+13, 0.0, 4800.0]) # Reaction 1486 reaction('tC3H6CHO + H2 => iC3H7CHO + H', [2.160000e+05, 2.38, 18990.0]) # Reaction 1487 reaction('iC3H7CHO + H => tC3H6CHO + H2', [1.319000e+05, 2.47, 3550.0]) # Reaction 1488 reaction('iC3H7CHO => tC3H6CHO + H', [2.304000e+18, -0.91, 92000.0]) # Reaction 1489 reaction('tC3H6CHO + H => iC3H7CHO', [2.000000e+14, 0.0, 0.0]) # Reaction 1490 reaction('tC3H6CHO + CH2O => iC3H7CHO + HCO', [2.520000e+08, 1.9, 18190.0]) # Reaction 1491 reaction('iC3H7CHO + HCO => tC3H6CHO + CH2O', [1.229000e+07, 1.99, 17420.0]) # Reaction 1492 reaction('iC3H6CO + OH => iC3H7 + CO2', [1.730000e+12, 0.0, -1010.0]) # Reaction 1493 reaction('iC3H7 + CO2 => iC3H6CO + OH', [2.577000e+14, -0.43, 55480.0]) # Reaction 1494 reaction('iC3H7CHO + HO2 => iC3H7CO + H2O2', [3.000000e+12, 0.0, 11920.0]) # Reaction 1495 reaction('iC3H7CO + H2O2 => iC3H7CHO + HO2', [7.707000e+12, -0.33, 11990.0]) # Reaction 1496 reaction('iC3H7CHO + HO2 => tC3H6CHO + H2O2', [8.000000e+10, 0.0, 11920.0]) # Reaction 1497 reaction('tC3H6CHO + H2O2 => iC3H7CHO + HO2', [3.366000e+12, -0.42, 11050.0]) # Reaction 1498 reaction('iC3H7CHO + CH3 => iC3H7CO + CH4', [3.980000e+12, 0.0, 8700.0]) # Reaction 1499 reaction('iC3H7CO + CH4 => iC3H7CHO + CH3', [2.325000e+13, -0.06, 25630.0]) # Reaction 1500 reaction('iC3H7CHO + O => iC3H7CO + OH', [7.180000e+12, 0.0, 1389.0]) # Reaction 1501 reaction('iC3H7CO + OH => iC3H7CHO + O', [7.052000e+11, -0.06, 15740.0]) # Reaction 1502 reaction('iC3H7CHO + O2 => iC3H7CO + HO2', [4.000000e+13, 0.0, 37600.0]) # Reaction 1503 reaction('iC3H7CO + HO2 => iC3H7CHO + O2', [1.625000e+11, 0.27, -3432.0]) # Reaction 1504 reaction('iC3H7CHO + OH => iC3H7CO + H2O', [2.406000e+12, 0.0, -781.0]) # Reaction 1505 reaction('iC3H7CO + H2O => iC3H7CHO + OH', [2.329000e+12, -0.06, 30820.0]) # Reaction 1506 reaction('iC3H7CHO + OH => tC3H6CHO + H2O', [1.684000e+12, 0.0, -781.0]) # Reaction 1507 reaction('tC3H6CHO + H2O => iC3H7CHO + OH', [1.194000e+13, -0.09, 29810.0]) # Reaction 1508 reaction('iC3H7CHO + H => iC3H7CO + H2', [2.600000e+12, 0.0, 2600.0]) # Reaction 1509 reaction('iC3H7CO + H2 => iC3H7CHO + H', [1.000000e+00, 0.0, 0.0]) # Reaction 1510 reaction('iC3H7CHO => iC3H7 + HCO', [1.129000e+17, -0.03, 79760.0]) # Reaction 1511 reaction('iC3H7 + HCO => iC3H7CHO', [1.810000e+13, 0.0, 0.0]) # Reaction 1512 reaction('iC3H7CO => iC3H7 + CO', [1.426000e+13, -0.04, 10950.0]) # Reaction 1513 reaction('iC3H7 + CO => iC3H7CO', [1.500000e+11, 0.0, 4810.0]) # Reaction 1514 reaction('iC3H7CHO + OH => iC3H6CHO + H2O', [3.120000e+06, 2.0, -298.0]) # Reaction 1515 reaction('iC3H6CHO + H2O => iC3H7CHO + OH', [6.388000e+05, 1.99, 19130.0]) # Reaction 1516 reaction('iC3H7CHO + HO2 => iC3H6CHO + H2O2', [2.740000e+04, 2.55, 15500.0]) # Reaction 1517 reaction('iC3H6CHO + H2O2 => iC3H7CHO + HO2', [3.330000e+04, 2.21, 3468.0]) # Reaction 1518 reaction('tC3H6CHO + O2 => iC3H5CHO + HO2', [2.725000e-19, 0.0, 7240.0]) # Reaction 1519 reaction('iC3H5CHO + HO2 => tC3H6CHO + O2', [1.390000e+11, -0.2, 17310.0]) # Reaction 1520 reaction('tC3H6CHO + O2 => CH3COCH3 + CO + OH', [3.620000e-20, 0.0, 0.0]) # Reaction 1521 reaction('tC3H6CHO + HO2 => iC3H7CHO + O2', [3.675000e+12, 0.0, 1310.0]) # Reaction 1522 reaction('iC3H7CHO + O2 => tC3H6CHO + HO2', [1.236000e+14, -0.24, 43350.0]) # Reaction 1523 reaction('tC3H6CHO + CH3 => iC3H5CHO + CH4', [3.010000e+12, -0.32, -131.0]) # Reaction 1524 reaction('iC3H5CHO + CH4 => tC3H6CHO + CH3', [2.207000e+15, -0.85, 67900.0]) # Reaction 1525 reaction('iC3H5CHO + OH => iC3H5CO + H2O', [1.070000e+13, 0.0, -348.0]) # Reaction 1526 reaction('iC3H5CHO + HO2 => iC3H5CO + H2O2', [1.000000e+12, 0.0, 11920.0]) # Reaction 1527 reaction('iC3H5CO + H2O2 => iC3H5CHO + HO2', [3.756000e+12, -0.33, 12000.0]) # Reaction 1528 reaction('iC3H5CHO + CH3 => iC3H5CO + CH4', [3.980000e+12, 0.0, 8700.0]) # Reaction 1529 reaction('iC3H5CO + CH4 => iC3H5CHO + CH3', [1.519000e+13, 0.0, 25570.0]) # Reaction 1530 reaction('iC3H5CHO + O => iC3H5CO + OH', [7.180000e+12, 0.0, 1389.0]) # Reaction 1531 reaction('iC3H5CO + OH => iC3H5CHO + O', [4.608000e+11, 0.0, 15680.0]) # Reaction 1532 reaction('iC3H5CHO + O2 => iC3H5CO + HO2', [2.000000e+13, 0.0, 40700.0]) # Reaction 1533 reaction('iC3H5CO + HO2 => iC3H5CHO + O2', [5.309000e+10, 0.33, -394.0]) # Reaction 1534 reaction('iC3H5CHO + H => iC3H5CO + H2', [2.600000e+12, 0.0, 2600.0]) # Reaction 1535 reaction('iC3H5CO + H2 => iC3H5CHO + H', [3.799000e+11, 0.0, 18990.0]) # Reaction 1536 reaction('iC3H5CO => C3H5-t + CO', [4.780000e+12, 0.0, 27470.0]) # Reaction 1537 reaction('C3H5-t + CO => iC3H5CO', [1.510000e+11, 0.0, 4809.0]) # Reaction 1538 reaction('iC3H7 + OH => C3H6 + H2O', [2.410000e+13, 0.0, 0.0]) # Reaction 1539 reaction('C3H6 + H2O => iC3H7 + OH', [2.985000e+12, 0.57, 83820.0]) # Reaction 1540 reaction('C3H5OH + HO2 => CH2CCH2OH + H2O2', [1.761000e+09, 0.28, 22590.0]) # Reaction 1541 reaction('CH2CCH2OH + H2O2 => C3H5OH + HO2', [3.010000e+09, 0.0, 2583.0]) # Reaction 1542 reaction('C3H5OH + OH => CH2CCH2OH + H2O', [5.060000e+12, 0.0, 5960.0]) # Reaction 1543 reaction('CH2CCH2OH + H2O => C3H5OH + OH', [1.457000e+12, 0.05, 17410.0]) # Reaction 1544 reaction('C3H5OH + H => CH2CCH2OH + H2', [3.900000e+05, 2.5, 5821.0]) # Reaction 1545 reaction('CH2CCH2OH + H2 => C3H5OH + H', [2.594000e+04, 2.55, 2121.0]) # Reaction 1546 reaction('C3H5OH + O2 => CH2CCH2OH + HO2', [4.000000e+13, 0.0, 60690.0]) # Reaction 1547 reaction('CH2CCH2OH + HO2 => C3H5OH + O2', [4.833000e+10, 0.38, -492.0]) # Reaction 1548 reaction('C3H5OH + CH3 => CH2CCH2OH + CH4', [2.400000e+11, 0.0, 8030.0]) # Reaction 1549 reaction('CH2CCH2OH + CH4 => C3H5OH + CH3', [4.170000e+11, 0.05, 4810.0]) # Reaction 1550 reaction('C3H5OH => CH2CCH2OH + H', [2.835000e+19, -1.05, 111100.0]) # Reaction 1551 reaction('CH2CCH2OH + H => C3H5OH', [1.000000e+14, 0.0, 0.0]) # Reaction 1552 reaction('CH2CCH2OH + O2 => CH2OH + CO + CH2O', [4.335000e+12, 0.0, 0.0]) # Reaction 1553 reaction('CH2CCH2OH => C2H2 + CH2OH', [2.163000e+40, -8.31, 45110.0]) # Reaction 1554 reaction('C2H2 + CH2OH => CH2CCH2OH', [1.610000e+40, -8.58, 20330.0]) # Reaction 1555 reaction('CH2CCH2OH => C3H4-a + OH', [6.697000e+16, -1.11, 42580.0]) # Reaction 1556 reaction('C3H4-a + OH => CH2CCH2OH', [8.500000e+12, 0.0, 2000.0]) # Reaction 1557 reaction('C2H5COCH3 + OH => aCetOCH2 + H2O', [7.550000e+09, 0.97, 1586.0]) # Reaction 1558 reaction('aCetOCH2 + H2O => C2H5COCH3 + OH', [1.527000e+09, 0.96, 21020.0]) # Reaction 1559 reaction('C2H5COCH3 + OH => CH3CHCOCH3 + H2O', [8.450000e+11, 0.0, -228.0]) # Reaction 1560 reaction('CH3CHCOCH3 + H2O => C2H5COCH3 + OH', [1.586000e+13, -0.23, 28620.0]) # Reaction 1561 reaction('C2H5COCH3 + OH => C2H5COCH2 + H2O', [5.100000e+11, 0.0, 1192.0]) # Reaction 1562 reaction('C2H5COCH2 + H2O => C2H5COCH3 + OH', [6.628000e+13, -0.7, 27670.0]) # Reaction 1563 reaction('C2H5COCH3 + HO2 => aCetOCH2 + H2O2', [2.380000e+04, 2.55, 16490.0]) # Reaction 1564 reaction('aCetOCH2 + H2O2 => C2H5COCH3 + HO2', [2.857000e+04, 2.22, 4459.0]) # Reaction 1565 reaction('C2H5COCH3 + HO2 => CH3CHCOCH3 + H2O2', [2.000000e+11, 0.0, 8698.0]) # Reaction 1566 reaction('CH3CHCOCH3 + H2O2 => C2H5COCH3 + HO2', [2.229000e+13, -0.55, 6080.0]) # Reaction 1567 reaction('C2H5COCH3 + HO2 => C2H5COCH2 + H2O2', [2.380000e+04, 2.55, 14690.0]) # Reaction 1568 reaction('C2H5COCH2 + H2O2 => C2H5COCH3 + HO2', [1.836000e+07, 1.52, 9702.0]) # Reaction 1569 reaction('C2H5COCH3 + O => aCetOCH2 + OH', [2.250000e+13, 0.0, 7700.0]) # Reaction 1570 reaction('aCetOCH2 + OH => C2H5COCH3 + O', [4.616000e+11, -0.01, 9882.0]) # Reaction 1571 reaction('C2H5COCH3 + O => CH3CHCOCH3 + OH', [3.070000e+13, 0.0, 3400.0]) # Reaction 1572 reaction('CH3CHCOCH3 + OH => C2H5COCH3 + O', [5.847000e+13, -0.23, 15000.0]) # Reaction 1573 reaction('C2H5COCH3 + O => C2H5COCH2 + OH', [5.000000e+12, 0.0, 5962.0]) # Reaction 1574 reaction('C2H5COCH2 + OH => C2H5COCH3 + O', [6.592000e+13, -0.7, 15190.0]) # Reaction 1575 reaction('C2H5COCH3 + H => aCetOCH2 + H2', [9.160000e+06, 2.0, 7700.0]) # Reaction 1576 reaction('aCetOCH2 + H2 => C2H5COCH3 + H', [4.279000e+05, 1.99, 11980.0]) # Reaction 1577 reaction('C2H5COCH3 + H => CH3CHCOCH3 + H2', [4.460000e+06, 2.0, 3200.0]) # Reaction 1578 reaction('CH3CHCOCH3 + H2 => C2H5COCH3 + H', [1.934000e+07, 1.77, 16890.0]) # Reaction 1579 reaction('C2H5COCH3 + H => C2H5COCH2 + H2', [9.300000e+12, 0.0, 6357.0]) # Reaction 1580 reaction('C2H5COCH2 + H2 => C2H5COCH3 + H', [2.792000e+14, -0.7, 17680.0]) # Reaction 1581 reaction('C2H5COCH3 + O2 => aCetOCH2 + HO2', [2.050000e+13, 0.0, 51310.0]) # Reaction 1582 reaction('aCetOCH2 + HO2 => C2H5COCH3 + O2', [1.740000e+10, 0.32, -1895.0]) # Reaction 1583 reaction('C2H5COCH3 + O2 => CH3CHCOCH3 + HO2', [1.550000e+13, 0.0, 41970.0]) # Reaction 1584 reaction('CH3CHCOCH3 + HO2 => C2H5COCH3 + O2', [1.221000e+12, 0.1, -1822.0]) # Reaction 1585 reaction('C2H5COCH3 + O2 => C2H5COCH2 + HO2', [2.050000e+13, 0.0, 49150.0]) # Reaction 1586 reaction('C2H5COCH2 + HO2 => C2H5COCH3 + O2', [1.118000e+13, -0.37, 2988.0]) # Reaction 1587 reaction('C2H5COCH3 + CH3 => aCetOCH2 + CH4', [3.190000e+01, 3.17, 7172.0]) # Reaction 1588 reaction('aCetOCH2 + CH4 => C2H5COCH3 + CH3', [3.893000e+01, 3.16, 11930.0]) # Reaction 1589 reaction('C2H5COCH3 + CH3 => CH3CHCOCH3 + CH4', [1.740000e+00, 3.46, 3680.0]) # Reaction 1590 reaction('CH3CHCOCH3 + CH4 => C2H5COCH3 + CH3', [1.971000e+02, 3.23, 17850.0]) # Reaction 1591 reaction('C2H5COCH3 + CH3 => C2H5COCH2 + CH4', [1.620000e+11, 0.0, 9630.0]) # Reaction 1592 reaction('C2H5COCH2 + CH4 => C2H5COCH3 + CH3', [1.270000e+14, -0.7, 21430.0]) # Reaction 1593 reaction('C2H5COCH3 + CH3O => aCetOCH2 + CH3OH', [2.170000e+11, 0.0, 6460.0]) # Reaction 1594 reaction('aCetOCH2 + CH3OH => C2H5COCH3 + CH3O', [4.887000e+09, 0.02, 9007.0]) # Reaction 1595 reaction('C2H5COCH3 + CH3O => CH3CHCOCH3 + CH3OH', [1.450000e+11, 0.0, 2771.0]) # Reaction 1596 reaction('CH3CHCOCH3 + CH3OH => C2H5COCH3 + CH3O', [3.031000e+11, -0.2, 14730.0]) # Reaction 1597 reaction('C2H5COCH3 + CH3O => C2H5COCH2 + CH3OH', [2.170000e+11, 0.0, 4660.0]) # Reaction 1598 reaction('C2H5COCH2 + CH3OH => C2H5COCH3 + CH3O', [3.140000e+12, -0.68, 14250.0]) # Reaction 1599 reaction('C2H5COCH3 + CH3O2 => aCetOCH2 + CH3O2H', [3.010000e+12, 0.0, 19380.0]) # Reaction 1600 reaction('aCetOCH2 + CH3O2H => C2H5COCH3 + CH3O2', [7.525000e+12, -0.51, 4329.0]) # Reaction 1601 reaction('C2H5COCH3 + CH3O2 => CH3CHCOCH3 + CH3O2H', [2.000000e+12, 0.0, 15250.0]) # Reaction 1602 reaction('CH3CHCOCH3 + CH3O2H => C2H5COCH3 + CH3O2', [4.641000e+14, -0.73, 9612.0]) # Reaction 1603 reaction('C2H5COCH3 + CH3O2 => C2H5COCH2 + CH3O2H', [3.010000e+12, 0.0, 17580.0]) # Reaction 1604 reaction('C2H5COCH2 + CH3O2H => C2H5COCH3 + CH3O2', [4.836000e+15, -1.2, 9572.0]) # Reaction 1605 reaction('C2H5COCH3 + C2H3 => aCetOCH2 + C2H4', [5.000000e+11, 0.0, 10400.0]) # Reaction 1606 reaction('aCetOCH2 + C2H4 => C2H5COCH3 + C2H3', [3.436000e+08, 0.82, 14030.0]) # Reaction 1607 reaction('C2H5COCH3 + C2H3 => CH3CHCOCH3 + C2H4', [3.000000e+11, 0.0, 3400.0]) # Reaction 1608 reaction('CH3CHCOCH3 + C2H4 => C2H5COCH3 + C2H3', [1.914000e+10, 0.6, 16440.0]) # Reaction 1609 reaction('C2H5COCH3 + C2H3 => C2H5COCH2 + C2H4', [6.150000e+10, 0.0, 4278.0]) # Reaction 1610 reaction('C2H5COCH2 + C2H4 => C2H5COCH3 + C2H3', [2.716000e+10, 0.13, 14950.0]) # Reaction 1611 reaction('C2H5COCH3 + C2H5 => aCetOCH2 + C2H6', [5.000000e+10, 0.0, 13400.0]) # Reaction 1612 reaction('aCetOCH2 + C2H6 => C2H5COCH3 + C2H5', [9.549000e+12, -0.57, 13990.0]) # Reaction 1613 reaction('C2H5COCH3 + C2H5 => CH3CHCOCH3 + C2H6', [3.000000e+10, 0.0, 8600.0]) # Reaction 1614 reaction('CH3CHCOCH3 + C2H6 => C2H5COCH3 + C2H5', [5.319000e+14, -0.79, 18600.0]) # Reaction 1615 reaction('C2H5COCH3 + C2H5 => C2H5COCH2 + C2H6', [5.000000e+10, 0.0, 11600.0]) # Reaction 1616 reaction('C2H5COCH2 + C2H6 => C2H5COCH3 + C2H5', [6.136000e+15, -1.26, 19230.0]) # Reaction 1617 reaction('C43OO2*O => CH3CHCOCH3 + O2', [1.942000e+20, -2.25, 26170.0]) # Reaction 1618 reaction('CH3CHCOCH3 + O2 => C43OO2*O', [1.000000e+11, 0.0, 0.0]) # Reaction 1619 reaction('C43OO2*O => C4j3OOH2*O', [8.900000e+12, 0.0, 29700.0]) # Reaction 1620 reaction('C4j3OOH2*O => C43OO2*O', [4.703000e+13, -0.52, 16960.0]) # Reaction 1621 reaction('C4j3OOH2*O => C2H3COCH3 + HO2', [2.026000e+19, -2.35, 14130.0]) # Reaction 1622 reaction('C2H3COCH3 + HO2 => C4j3OOH2*O', [7.000000e+10, 0.0, 7800.0]) # Reaction 1623 reaction('C2H3COCH3 + OH <=> CH3CHO + CH3CO', [1.370000e+12, 0.0, -1040.0]) # Heyberger et al., COmbust Flame, 126 (2001) 1780-1802 # Reaction 1624 reaction('iC3H6CO + H => iC3H7 + CO', [4.400000e+12, 0.0, 1459.0]) # Reaction 1625 reaction('iC3H6CO + O => CH3COCH3 + CO', [3.200000e+12, 0.0, -437.0]) # Reaction 1626 reaction('CH3CHCO + OH => C2H5 + CO2', [1.730000e+12, 0.0, -1010.0]) # Reaction 1627 reaction('CH3CHCO + OH => CH3CHOH + CO', [2.000000e+12, 0.0, -1010.0]) # Reaction 1628 reaction('CH3CHCO + H => C2H5 + CO', [4.400000e+12, 0.0, 1459.0]) # Reaction 1629 reaction('CH3CHCO + O => CH3CHO + CO', [3.200000e+12, 0.0, -437.0]) # Reaction 1630 reaction('aCetOCH2 => C2H4 + CH3CO', [5.970000e+12, 0.0, 20730.0]) # Reaction 1631 reaction('C2H4 + CH3CO => aCetOCH2', [2.110000e+11, 0.0, 7350.0]) # Reaction 1632 reaction('C2H5COCH2 => CH2CO + C2H5', [1.570000e+13, 0.0, 30000.0]) # Reaction 1633 reaction('CH2CO + C2H5 => C2H5COCH2', [2.110000e+11, 0.0, 7350.0]) # Reaction 1634 reaction('C2H5CHCO + OH => NC3H7 + CO2', [3.730000e+12, 0.0, -1010.0]) # Reaction 1635 reaction('C2H5CHCO + H => NC3H7 + CO', [4.400000e+12, 0.0, 1459.0]) # Reaction 1636 reaction('C2H5CHCO + O => C3H6 + CO2', [3.200000e+12, 0.0, -437.0]) # Reaction 1637 reaction('CH3CHCHO + HO2 => CH3CHOCHO + OH', [9.640000e+12, 0.0, 0.0]) # Reaction 1638 reaction('CH3CHOCHO + OH => CH3CHCHO + HO2', [1.311000e+19, -1.46, 28580.0]) # Reaction 1639 reaction('CH3CHOCHO => CH3CHO + HCO', [3.980000e+13, 0.0, 9700.0]) # Reaction 1640 reaction('CH3CHO + HCO => CH3CHOCHO', [4.335000e+05, 1.72, 8282.0]) # Reaction 1641 reaction('CH3CHCHO => CH3CHCO + H', [1.345000e+13, -0.17, 33460.0]) # Reaction 1642 reaction('CH3CHCO + H => CH3CHCHO', [5.000000e+12, 0.0, 1200.0]) # Reaction 1643 reaction('CH3CHCHO + O2 => CH3CHCO + HO2', [1.810000e+11, 0.0, 1840.0]) # Reaction 1644 reaction('CH3CHCO + HO2 => CH3CHCHO + O2', [2.306000e+13, -0.51, 19540.0]) # Reaction 1645 reaction('CH3CHCHO + O2 => C2H3CHO + HO2', [2.725000e+11, 0.0, 7240.0]) # Reaction 1646 reaction('C2H3CHO + HO2 => CH3CHCHO + O2', [1.457000e+14, -0.65, 25880.0]) # Reaction 1647 reaction('CH3CHCHO + O2 => CH3CHO + CO + OH', [3.620000e+10, 0.0, 0.0]) # Reaction 1648 reaction('sC3H5CHO + HO2 => sC3H5CO + H2O2', [1.000000e+12, 0.0, 11920.0]) # Reaction 1649 reaction('sC3H5CO + H2O2 => sC3H5CHO + HO2', [1.066000e+13, -0.32, 17890.0]) # Reaction 1650 reaction('sC3H5CHO + CH3 => sC3H5CO + CH4', [3.980000e+12, 0.0, 8700.0]) # Reaction 1651 reaction('sC3H5CO + CH4 => sC3H5CHO + CH3', [4.313000e+13, 0.01, 31460.0]) # Reaction 1652 reaction('sC3H5CHO + O => sC3H5CO + OH', [7.180000e+12, 0.0, 1389.0]) # Reaction 1653 reaction('sC3H5CO + OH => sC3H5CHO + O', [1.308000e+12, 0.01, 21570.0]) # Reaction 1654 reaction('sC3H5CHO + O2 => sC3H5CO + HO2', [4.000000e+13, 0.0, 37600.0]) # Reaction 1655 reaction('sC3H5CO + HO2 => sC3H5CHO + O2', [3.014000e+11, 0.34, 2394.0]) # Reaction 1656 reaction('sC3H5CHO + H => sC3H5CO + H2', [2.600000e+12, 0.0, 2600.0]) # Reaction 1657 reaction('sC3H5CO + H2 => sC3H5CHO + H', [1.079000e+12, 0.01, 24880.0]) # Reaction 1658 reaction('sC3H5CHO + OH => sC3H5CO + H2O', [1.070000e+13, 0.0, -348.0]) # Reaction 1659 reaction('sC3H5CO + H2O => sC3H5CHO + OH', [1.922000e+13, 0.01, 37080.0]) # Reaction 1660 reaction('sC3H5CO => C3H5-s + CO', [8.600000e+15, 0.0, 23000.0]) # Reaction 1661 reaction('C3H5-s + CO => sC3H5CO', [1.000000e+11, 0.0, 6000.0]) # Reaction 1662 reaction('CH3CHCOCH3 => C2H3COCH3 + H', [3.417000e+16, -0.82, 41770.0]) # Reaction 1663 reaction('C2H3COCH3 + H => CH3CHCOCH3', [5.000000e+12, 0.0, 1200.0]) # Reaction 1664 reaction('CH3CHCOCH3 => CH3CHCO + CH3', [1.406000e+15, -0.44, 38340.0]) # Reaction 1665 reaction('CH3CHCO + CH3 => CH3CHCOCH3', [1.230000e+11, 0.0, 7800.0]) # Reaction 1666 reaction('C3H6CHO-2 => C2H5CHCO + H', [8.431000e+15, -0.6, 40400.0]) # Reaction 1667 reaction('C2H5CHCO + H => C3H6CHO-2', [5.000000e+12, 0.0, 1200.0]) # Reaction 1668 reaction('C3H6CHO-2 => C2H3CHO + CH3', [3.174000e+14, -0.39, 29900.0]) # Reaction 1669 reaction('C2H3CHO + CH3 => C3H6CHO-2', [1.230000e+11, 0.0, 7800.0]) # Reaction 1670 reaction('C3H6CHO-3 => sC3H5CHO + H', [4.947000e+12, -0.15, 31300.0]) # Reaction 1671 reaction('sC3H5CHO + H => C3H6CHO-3', [5.000000e+12, 0.0, 2900.0]) # Reaction 1672 reaction('C3H6CHO-3 => C3H6 + HCO', [8.249000e+12, -0.18, 21900.0]) # Reaction 1673 reaction('C3H6 + HCO => C3H6CHO-3', [1.000000e+11, 0.0, 6000.0]) # Reaction 1674 reaction('C3H6CHO-4 => C2H4 + CH2CHO', [7.400000e+11, 0.0, 21970.0]) # Reaction 1675 reaction('C2H4 + CH2CHO => C3H6CHO-4', [2.110000e+11, 0.0, 7350.0]) # Reaction 1676 reaction('etCOet + OH => etCOetp + H2O', [1.054000e+10, 0.97, 1586.0]) # Reaction 1677 reaction('etCOetp + H2O => etCOet + OH', [1.194000e+09, 0.95, 21030.0]) # Reaction 1678 reaction('etCOet + OH => etCOets + H2O', [1.690000e+12, 0.0, -228.0]) # Reaction 1679 reaction('etCOets + H2O => etCOet + OH', [3.296000e+13, -0.32, 28740.0]) # Reaction 1680 reaction('etCOet + HO2 => etCOetp + H2O2', [4.760000e+04, 2.55, 16490.0]) # Reaction 1681 reaction('etCOetp + H2O2 => etCOet + HO2', [3.201000e+04, 2.2, 4472.0]) # Reaction 1682 reaction('etCOet + HO2 => etCOets + H2O2', [4.000000e+11, 0.0, 8698.0]) # Reaction 1683 reaction('etCOets + H2O2 => etCOet + HO2', [4.631000e+13, -0.65, 6200.0]) # Reaction 1684 reaction('etCOet + O2 => etCOetp + HO2', [4.100000e+13, 0.0, 51310.0]) # Reaction 1685 reaction('etCOetp + HO2 => etCOet + O2', [1.949000e+10, 0.31, -1882.0]) # Reaction 1686 reaction('etCOet + O2 => etCOets + HO2', [3.100000e+13, 0.0, 41970.0]) # Reaction 1687 reaction('etCOets + HO2 => etCOet + O2', [2.537000e+12, 0.0, -1702.0]) # Reaction 1688 reaction('etCOet + H => etCOetp + H2', [1.832000e+07, 2.0, 7700.0]) # Reaction 1689 reaction('etCOetp + H2 => etCOet + H', [4.794000e+05, 1.98, 11990.0]) # Reaction 1690 reaction('etCOet + H => etCOets + H2', [8.960000e+06, 2.0, 3200.0]) # Reaction 1691 reaction('etCOets + H2 => etCOet + H', [4.036000e+07, 1.68, 17010.0]) # Reaction 1692 reaction('etCOet + C2H3 => etCOetp + C2H4', [1.000000e+12, 0.0, 10400.0]) # Reaction 1693 reaction('etCOetp + C2H4 => etCOet + C2H3', [3.850000e+08, 0.81, 14040.0]) # Reaction 1694 reaction('etCOet + C2H3 => etCOets + C2H4', [6.000000e+11, 0.0, 5600.0]) # Reaction 1695 reaction('etCOets + C2H4 => etCOet + C2H3', [3.976000e+10, 0.5, 18760.0]) # Reaction 1696 reaction('etCOet + C2H5 => etCOetp + C2H6', [1.000000e+11, 0.0, 13400.0]) # Reaction 1697 reaction('etCOetp + C2H6 => etCOet + C2H5', [1.070000e+13, -0.58, 14000.0]) # Reaction 1698 reaction('etCOet + C2H5 => etCOets + C2H6', [6.000000e+10, 0.0, 8600.0]) # Reaction 1699 reaction('etCOets + C2H6 => etCOet + C2H5', [1.105000e+15, -0.89, 18720.0]) # Reaction 1700 reaction('etCOet + CH3O => etCOetp + CH3OH', [4.340000e+11, 0.0, 6460.0]) # Reaction 1701 reaction('etCOetp + CH3OH => etCOet + CH3O', [5.475000e+09, 0.0, 9020.0]) # Reaction 1702 reaction('etCOet + CH3O => etCOets + CH3OH', [2.900000e+11, 0.0, 2771.0]) # Reaction 1703 reaction('etCOets + CH3OH => etCOet + CH3O', [6.298000e+11, -0.3, 14850.0]) # Reaction 1704 reaction('etCOet + CH3O2 => etCOetp + CH3O2H', [6.020000e+12, 0.0, 19380.0]) # Reaction 1705 reaction('etCOetp + CH3O2H => etCOet + CH3O2', [1.664000e+13, -0.52, 6642.0]) # Reaction 1706 reaction('etCOet + CH3O2 => etCOets + CH3O2H', [4.000000e+12, 0.0, 15250.0]) # Reaction 1707 reaction('etCOets + CH3O2H => etCOet + CH3O2', [1.903000e+15, -0.83, 12030.0]) # Reaction 1708 reaction('etCOets => etCOC2H3 + H', [8.704000e+16, -0.82, 42130.0]) # Reaction 1709 reaction('etCOC2H3 + H => etCOets', [1.300000e+13, 0.0, 1560.0]) # Reaction 1710 reaction('etCOetp => C2H5CO + C2H4', [1.548000e+17, -1.46, 27840.0]) # Reaction 1711 reaction('C2H5CO + C2H4 => etCOetp', [7.000000e+10, 0.0, 9600.0]) # Reaction 1712 reaction('etCOC2H3 + OH => C2H5COCH2 + CH2O', [1.000000e+10, 0.0, 0.0]) # Reaction 1713 reaction('C2H5COCH2 + CH2O => etCOC2H3 + OH', [1.673000e+11, -0.39, 18220.0]) # Reaction 1714 reaction('etCOC2H3 + OH => petCOC2H3 + H2O', [7.550000e+09, 0.97, 1586.0]) # Reaction 1715 reaction('petCOC2H3 + H2O => etCOC2H3 + OH', [1.285000e+08, 2.53, 20210.0]) # Reaction 1716 reaction('etCOC2H3 + OH => setCOC2H3 + H2O', [8.450000e+11, 0.0, -228.0]) # Reaction 1717 reaction('setCOC2H3 + H2O => etCOC2H3 + OH', [1.350000e+13, -0.2, 28600.0]) # Reaction 1718 reaction('etCOC2H3 + HO2 => C2H5CO + CH2CHO + OH', [6.030000e+09, 0.0, 7949.0]) # Reaction 1719 reaction('C2H5CO + CH2CHO + OH => etCOC2H3 + HO2', [1.000000e+00, 0.0, 0.0]) # Reaction 1720 reaction('etCOC2H3 + HO2 => petCOC2H3 + H2O2', [2.380000e+04, 2.55, 16490.0]) # Reaction 1721 reaction('petCOC2H3 + H2O2 => etCOC2H3 + HO2', [2.405000e+03, 3.78, 3652.0]) # Reaction 1722 reaction('etCOC2H3 + HO2 => setCOC2H3 + H2O2', [2.000000e+11, 0.0, 8698.0]) # Reaction 1723 reaction('setCOC2H3 + H2O2 => etCOC2H3 + HO2', [1.896000e+13, -0.53, 6065.0]) # Reaction 1724 reaction('etCOC2H3 + CH3O2 => C2H5CO + CH2CHO + CH3O', [3.970000e+11, 0.0, 17050.0]) # Reaction 1725 reaction('C2H5CO + CH2CHO + CH3O => etCOC2H3 + CH3O2', [1.000000e+00, 0.0, 0.0]) # Reaction 1726 reaction('etCOC2H3 + CH3O2 => petCOC2H3 + CH3O2H', [3.010000e+12, 0.0, 19380.0]) # Reaction 1727 reaction('petCOC2H3 + CH3O2H => etCOC2H3 + CH3O2', [1.250000e+12, 1.06, 5822.0]) # Reaction 1728 reaction('etCOC2H3 + CH3O2 => setCOC2H3 + CH3O2H', [2.000000e+12, 0.0, 15250.0]) # Reaction 1729 reaction('setCOC2H3 + CH3O2H => etCOC2H3 + CH3O2', [7.793000e+14, -0.71, 11900.0]) # Reaction 1730 reaction('petCOC2H3 => C2H3CO + C2H4', [2.016000e+15, 0.35, 26400.0]) # Reaction 1731 reaction('C2H3CO + C2H4 => petCOC2H3', [8.000000e+10, 0.0, 11300.0]) # Reaction 1732 reaction('setCOC2H3 => CH3CHCO + C2H3', [1.637000e+16, -0.74, 54590.0]) # Reaction 1733 reaction('CH3CHCO + C2H3 => setCOC2H3', [8.000000e+10, 0.0, 12600.0]) # Reaction 1734 reaction('NC3H7COCH3 + OH => prCOCH3-1 + H2O', [2.065000e+07, 1.73, 753.0]) # Reaction 1735 reaction('prCOCH3-1 + H2O => NC3H7COCH3 + OH', [3.604000e+06, 1.75, 20170.0]) # Reaction 1736 reaction('NC3H7COCH3 + OH => prCOCH3-2 + H2O', [3.615000e+07, 1.64, -247.0]) # Reaction 1737 reaction('prCOCH3-2 + H2O => NC3H7COCH3 + OH', [3.668000e+05, 2.01, 21660.0]) # Reaction 1738 reaction('NC3H7COCH3 + OH => prCOCH3-3 + H2O', [8.450000e+11, 0.0, -228.0]) # Reaction 1739 reaction('prCOCH3-3 + H2O => NC3H7COCH3 + OH', [2.368000e+13, -0.28, 28700.0]) # Reaction 1740 reaction('NC3H7COCH3 + OH => NC3H7COCH2 + H2O', [5.100000e+11, 0.0, 1192.0]) # Reaction 1741 reaction('NC3H7COCH2 + H2O => NC3H7COCH3 + OH', [9.286000e+13, -0.74, 27730.0]) # Reaction 1742 reaction('NC3H7COCH3 + HO2 => prCOCH3-1 + H2O2', [2.380000e+04, 2.55, 16490.0]) # Reaction 1743 reaction('prCOCH3-1 + H2O2 => NC3H7COCH3 + HO2', [2.465000e+04, 2.24, 4442.0]) # Reaction 1744 reaction('NC3H7COCH3 + HO2 => prCOCH3-2 + H2O2', [5.600000e+12, 0.0, 17700.0]) # Reaction 1745 reaction('prCOCH3-2 + H2O2 => NC3H7COCH3 + HO2', [3.373000e+11, 0.05, 8142.0]) # Reaction 1746 reaction('NC3H7COCH3 + HO2 => prCOCH3-3 + H2O2', [2.000000e+11, 0.0, 8698.0]) # Reaction 1747 reaction('prCOCH3-3 + H2O2 => NC3H7COCH3 + HO2', [3.327000e+13, -0.6, 6160.0]) # Reaction 1748 reaction('NC3H7COCH3 + HO2 => NC3H7COCH2 + H2O2', [2.380000e+04, 2.55, 14690.0]) # Reaction 1749 reaction('NC3H7COCH2 + H2O2 => NC3H7COCH3 + HO2', [2.572000e+07, 1.48, 9762.0]) # Reaction 1750 reaction('NC3H7COCH3 + CH3O2 => prCOCH3-1 + CH3O2H', [3.010000e+12, 0.0, 19380.0]) # Reaction 1751 reaction('prCOCH3-1 + CH3O2H => NC3H7COCH3 + CH3O2', [1.281000e+13, -0.49, 6607.0]) # Reaction 1752 reaction('NC3H7COCH3 + CH3O2 => prCOCH3-2 + CH3O2H', [1.990000e+12, 0.0, 17050.0]) # Reaction 1753 reaction('prCOCH3-2 + CH3O2H => NC3H7COCH3 + CH3O2', [4.926000e+11, -0.13, 6774.0]) # Reaction 1754 reaction('NC3H7COCH3 + CH3O2 => prCOCH3-3 + CH3O2H', [2.000000e+12, 0.0, 15250.0]) # Reaction 1755 reaction('prCOCH3-3 + CH3O2H => NC3H7COCH3 + CH3O2', [1.367000e+15, -0.78, 11990.0]) # Reaction 1756 reaction('NC3H7COCH3 + CH3O2 => NC3H7COCH2 + CH3O2H', [3.010000e+12, 0.0, 17580.0]) # Reaction 1757 reaction('NC3H7COCH2 + CH3O2H => NC3H7COCH3 + CH3O2', [1.337000e+16, -1.25, 11930.0]) # Reaction 1758 reaction('prCOCH3-2 => C3H6 + CH3CO', [2.719000e+16, -1.05, 25590.0]) # Reaction 1759 reaction('C3H6 + CH3CO => prCOCH3-2', [1.000000e+11, 0.0, 7800.0]) # Reaction 1760 reaction('prCOCH3-3 => C2H3COCH3 + CH3', [9.615000e+15, -0.75, 32390.0]) # Reaction 1761 reaction('C2H3COCH3 + CH3 => prCOCH3-3', [1.000000e+11, 0.0, 7800.0]) # Reaction 1762 reaction('NC3H7COCH2 => NC3H7 + CH2CO', [1.226000e+18, -1.4, 43450.0]) # Reaction 1763 reaction('NC3H7 + CH2CO => NC3H7COCH2', [1.000000e+11, 0.0, 11600.0]) # Reaction 1764 reaction('NprCOet + OH => prCOet-1 + H2O', [2.065000e+07, 1.73, 753.0]) # Reaction 1765 reaction('prCOet-1 + H2O => NprCOet + OH', [5.173000e+06, 1.7, 20220.0]) # Reaction 1766 reaction('NprCOet + OH => prCOet-2 + H2O', [3.615000e+07, 1.64, -247.0]) # Reaction 1767 reaction('prCOet-2 + H2O => NprCOet + OH', [7.233000e+05, 1.92, 21760.0]) # Reaction 1768 reaction('NprCOet + OH => prCOet-3 + H2O', [8.450000e+11, 0.0, -228.0]) # Reaction 1769 reaction('prCOet-3 + H2O => NprCOet + OH', [3.313000e+13, -0.32, 28740.0]) # Reaction 1770 reaction('NprCOet + OH => NprCOetp + H2O', [5.100000e+11, 0.0, 1192.0]) # Reaction 1771 reaction('NprCOetp + H2O => NprCOet + OH', [1.278000e+11, -0.03, 20660.0]) # Reaction 1772 reaction('NprCOet + OH => NprCOets + H2O', [8.450000e+11, 0.0, -228.0]) # Reaction 1773 reaction('NprCOets + H2O => NprCOet + OH', [3.313000e+13, -0.32, 28740.0]) # Reaction 1774 reaction('NprCOet + HO2 => prCOet-1 + H2O2', [2.380000e+04, 2.55, 16490.0]) # Reaction 1775 reaction('prCOet-1 + H2O2 => NprCOet + HO2', [3.539000e+04, 2.19, 4492.0]) # Reaction 1776 reaction('NprCOet + HO2 => prCOet-2 + H2O2', [5.600000e+12, 0.0, 17700.0]) # Reaction 1777 reaction('prCOet-2 + H2O2 => NprCOet + HO2', [6.652000e+11, -0.05, 8242.0]) # Reaction 1778 reaction('NprCOet + HO2 => prCOet-3 + H2O2', [2.000000e+11, 0.0, 8698.0]) # Reaction 1779 reaction('prCOet-3 + H2O2 => NprCOet + HO2', [4.654000e+13, -0.65, 6200.0]) # Reaction 1780 reaction('NprCOet + HO2 => NprCOetp + H2O2', [2.380000e+04, 2.55, 14690.0]) # Reaction 1781 reaction('NprCOetp + H2O2 => NprCOet + HO2', [3.539000e+04, 2.19, 2692.0]) # Reaction 1782 reaction('NprCOet + HO2 => NprCOets + H2O2', [2.000000e+11, 0.0, 8698.0]) # Reaction 1783 reaction('NprCOets + H2O2 => NprCOet + HO2', [4.654000e+13, -0.65, 6200.0]) # Reaction 1784 reaction('NprCOet + CH3O2 => prCOet-1 + CH3O2H', [3.010000e+12, 0.0, 19380.0]) # Reaction 1785 reaction('prCOet-1 + CH3O2H => NprCOet + CH3O2', [1.839000e+13, -0.54, 6657.0]) # Reaction 1786 reaction('NprCOet + CH3O2 => prCOet-2 + CH3O2H', [1.990000e+12, 0.0, 17050.0]) # Reaction 1787 reaction('prCOet-2 + CH3O2H => NprCOet + CH3O2', [9.713000e+11, -0.22, 6874.0]) # Reaction 1788 reaction('NprCOet + CH3O2 => prCOet-3 + CH3O2H', [2.000000e+12, 0.0, 15250.0]) # Reaction 1789 reaction('prCOet-3 + CH3O2H => NprCOet + CH3O2', [1.913000e+15, -0.83, 12030.0]) # Reaction 1790 reaction('NprCOet + CH3O2 => NprCOetp + CH3O2H', [3.010000e+12, 0.0, 17580.0]) # Reaction 1791 reaction('NprCOetp + CH3O2H => NprCOet + CH3O2', [1.839000e+13, -0.54, 4862.0]) # Reaction 1792 reaction('NprCOet + CH3O2 => NprCOets + CH3O2H', [2.000000e+12, 0.0, 15250.0]) # Reaction 1793 reaction('NprCOets + CH3O2H => NprCOet + CH3O2', [1.913000e+15, -0.83, 12030.0]) # Reaction 1794 reaction('prCOet-1 => C2H4 + C2H5COCH2', [2.218000e+15, -0.84, 23590.0]) # Reaction 1795 reaction('C2H4 + C2H5COCH2 => prCOet-1', [2.500000e+11, 0.0, 7800.0]) # Reaction 1796 reaction('prCOet-2 => C3H6 + C2H5CO', [4.051000e+16, -1.11, 26150.0]) # Reaction 1797 reaction('C3H6 + C2H5CO => prCOet-2', [1.000000e+11, 0.0, 8300.0]) # Reaction 1798 reaction('prCOet-3 => etCOC2H3 + CH3', [2.915000e+15, -0.68, 32300.0]) # Reaction 1799 reaction('etCOC2H3 + CH3 => prCOet-3', [1.000000e+11, 0.0, 7800.0]) # Reaction 1800 reaction('NprCOetp => NC3H7CO + C2H4', [5.398000e+17, -1.45, 26040.0]) # Reaction 1801 reaction('NC3H7CO + C2H4 => NprCOetp', [2.500000e+11, 0.0, 7800.0]) # Reaction 1802 reaction('aC3H5CHO => C3H5-a + HCO', [1.813000e+19, -1.08, 68480.0]) # Reaction 1803 reaction('C3H5-a + HCO => aC3H5CHO', [1.000000e+13, 0.0, 0.0]) # Reaction 1804 reaction('aC3H5CHO + OH => aC3H5CO + H2O', [3.370000e+12, 0.0, 616.0]) # Reaction 1805 reaction('aC3H5CO + H2O => aC3H5CHO + OH', [2.181000e+12, 0.0, 32150.0]) # Reaction 1806 reaction('aC3H5CHO + OH => C2H3CHCHO + H2O', [3.120000e+06, 2.0, -298.0]) # Reaction 1807 reaction('C2H3CHCHO + H2O => aC3H5CHO + OH', [1.246000e+08, 1.79, 34930.0]) # Reaction 1808 reaction('aC3H5CHO + HO2 => aC3H5CO + H2O2', [3.000000e+12, 0.0, 11920.0]) # Reaction 1809 reaction('aC3H5CO + H2O2 => aC3H5CHO + HO2', [1.152000e+13, -0.33, 11990.0]) # Reaction 1810 reaction('aC3H5CHO + HO2 => C2H3CHCHO + H2O2', [9.630000e+03, 2.6, 13910.0]) # Reaction 1811 reaction('C2H3CHCHO + H2O2 => aC3H5CHO + HO2', [2.283000e+06, 2.06, 17670.0]) # Reaction 1812 reaction('aC3H5CHO + CH3O2 => aC3H5CO + CH3O2H', [1.000000e+12, 0.0, 11920.0]) # Reaction 1813 reaction('aC3H5CO + CH3O2H => aC3H5CHO + CH3O2', [1.579000e+13, -0.51, 11270.0]) # Reaction 1814 reaction('aC3H5CHO + CH3O2 => C2H3CHCHO + CH3O2H', [1.990000e+12, 0.0, 17050.0]) # Reaction 1815 reaction('C2H3CHCHO + CH3O2H => aC3H5CHO + CH3O2', [1.939000e+15, -0.72, 20090.0]) # Reaction 1816 reaction('aC3H5CO => C3H5-a + CO', [6.199000e+15, -1.09, -330.0]) # Reaction 1817 reaction('C3H5-a + CO => aC3H5CO', [1.500000e+11, 0.0, 4810.0]) # Reaction 1818 reaction('C2H3CHCHO + HO2 => C2H3CHO + HCO + OH', [8.910000e+12, 0.0, 0.0]) # rev / 0.000E+00 0.00 0.000E+00 / # ***************************************ReaCtiONs frOm MARiNOv****************************************** # Reaction 1819 reaction('butyNe + OH <=> CH3CHCCH + H2O', [1.000000e+07, 2.0, 2000.0]) # (Q) # Reaction 1820 reaction('C4H612 + OH <=> CH3CCCH2 + H2O', [1.000000e+07, 2.0, 2000.0]) # (LL) # Reaction 1821 reaction('C4H612 + OH <=> CH3CHCCH + H2O', [2.000000e+07, 2.0, 2500.0]) # (LL) # Reaction 1822 reaction('C4H612 + H <=> CH3CCCH2 + H2', [1.500000e+07, 2.0, 6000.0]) # (LL) # Reaction 1823 reaction('C4H612 + H <=> CH3CHCCH + H2', [3.000000e+07, 2.0, 6500.0]) # (LL) # Reaction 1824 reaction('CH3CHCCH + H <=> CH3 + C3H3', [1.000000e+14, 0.0, 0.0]) # MARiNOV 1996 # Reaction 1825 reaction('CH3CHCCH + OH <=> C4H4 + H2O', [3.000000e+13, 0.0, 0.0]) # (MM) # Reaction 1826 reaction('iC4H5 + H <=> CH3CCCH2 + H', [3.000000e+13, 0.0, 0.0]) # (NN) # Reaction 1827 reaction('CH3CCCH2 + H <=> CH3 + C3H3', [1.000000e+14, 0.0, 0.0]) # MARiNOV 1996 # Reaction 1828 reaction('CH3CCCH2 + O2 <=> CH3CO + CH2CO', [4.160000e+10, 0.0, 2510.0]) # MARiNOV 1996 # Reaction 1829 reaction('CH3CCCH2 + H <=> H2CCCCH2 + H2', [1.000000e+14, 0.0, 8000.0]) # (MM) # Reaction 1830 reaction('CH3CCCH2 + OH <=> H2CCCCH2 + H2O', [1.000000e+13, 0.0, 0.0]) # (MM) # Reaction 1831 falloff_reaction('CH3CHCCH (+ M) <=> C4H4 + H (+ M)', kf=[1.000000e+13, 0.0, 49000.0], kf0=[2.000000e+14, 0.0, 41000.0]) # (PP) # (PP) # Reaction 1832 falloff_reaction('CH3CCCH2 (+ M) <=> H2CCCCH2 + H (+ M)', kf=[1.000000e+13, 0.0, 56000.0], kf0=[2.000000e+14, 0.0, 48000.0]) # Reaction 1833 reaction('H2CCCCH2 + OH <=> iC4H3 + H2O', [2.000000e+07, 2.0, 2000.0]) # (SS) # Reaction 1834 reaction('H2CCCCH2 + H <=> iC4H3 + H2', [3.000000e+07, 2.0, 6000.0]) # (SS) # C4H2+CH2=C5H3+H 1.30E+13 0.0 4326.0 ! MiLLER 1992 # C4H2+CH=C5H2+H 1.00E+14 0.0 0.0 ! MiLLER 1992 # C4H2+CH2(s)=C5H3+H 3.00E+13 0.0 0.0 ! MiLLER 1992 # ********************************************* # Reaction 1835 reaction('C2H3 + C2H3 <=> iC4H5 + H', [7.000000e+13, 0.0, 0.0]) # FAHR 1991 # Reaction 1836 reaction('C4H612 + OH <=> iC4H5 + H2O', [2.000000e+07, 2.0, 1000.0]) # (Q) # Reaction 1837 reaction('C4H612 + H <=> iC4H5 + H2', [5.000000e+07, 2.0, 5000.0]) # (Q) # Reaction 1838 reaction('iC4H5 + H <=> CH3 + C3H3', [1.000000e+14, 0.0, 0.0]) # (NN) # ******************* Sub-meCHaNism isO-ButeNe ************************ # Reaction 1839 reaction('iC4H9 + H <=> iC4H10', [1.000000e+14, 0.0, 0.0]) # Reaction 1840 reaction('tC4H9 + H <=> iC4H10', [1.000000e+14, 0.0, 0.0]) # Reaction 1841 reaction('iC4H7 + H <=> iC4H8', [1.000000e+14, 0.0, 0.0]) # Reaction 1842 reaction('iC4H9 + H <=> iC4H8 + H2', [9.040000e+11, 0.0, 0.0]) # TsaNg et al., J.PHys.CHem.Ref.Data 19 (1990) 1-68 # Reaction 1843 reaction('iC4H9 <=> tC4H9', [3.560000e+10, 0.88, 34600.0]) # MatHeu et al., INt.J.CHem.KiNet 35 (2003) 95-119 # Reaction 1844 reaction('iC4H9 <=> C3H6 + CH3', [9.590000e+11, 0.77, 30710.0]) # CurraN, INt.J.CHem.KiNet (2006) # Reaction 1845 reaction('iC4H9O => CH2O + iC3H7', [2.000000e+14, 0.0, 17500.0]) # Reaction 1846 reaction('CH2O + iC3H7 => iC4H9O', [2.157000e+11, 0.11, 11510.0]) # Reaction 1847 reaction('iC4H9O + O2 => iC3H7CHO + HO2', [1.930000e+11, 0.0, 1660.0]) # Reaction 1848 reaction('iC3H7CHO + HO2 => iC4H9O + O2', [1.883000e+09, 0.4, 32620.0]) # Reaction 1849 reaction('iC4H9O2H => iC4H9O + OH', [1.500000e+16, 0.0, 42500.0]) # Reaction 1850 reaction('iC4H9O + OH => iC4H9O2H', [1.663000e+08, 1.72, -3245.0]) # Reaction 1851 reaction('iC4H9 + HO2 => iC4H9O + OH', [7.000000e+12, 0.0, -1000.0]) # Reaction 1852 reaction('iC4H9O + OH => iC4H9 + HO2', [1.262000e+16, -0.72, 26680.0]) # Reaction 1853 reaction('CH3O2 + iC4H9 => CH3O + iC4H9O', [7.000000e+12, 0.0, -1000.0]) # Reaction 1854 reaction('CH3O + iC4H9O => CH3O2 + iC4H9', [1.233000e+18, -1.3, 31440.0]) # Reaction 1855 reaction('iC4H9O => iC3H7CHO + H', [4.000000e+14, 0.0, 21500.0]) # Reaction 1856 reaction('iC3H7CHO + H => iC4H9O', [1.139000e+10, 1.08, 2500.0]) # Reaction 1857 reaction('iC4H9O + HO2 => iC3H7CHO + H2O2', [1.000000e+12, 0.0, 0.0]) # Reaction 1858 reaction('iC3H7CHO + H2O2 => iC4H9O + HO2', [1.380000e+13, -0.25, 72130.0]) # Reaction 1859 reaction('iC4H9O + OH => iC3H7CHO + H2O', [1.810000e+13, 0.0, 0.0]) # Reaction 1860 reaction('iC3H7CHO + H2O => iC4H9O + OH', [4.209000e+13, 0.08, 103600.0]) # Reaction 1861 reaction('iC4H9O + CH3 => iC3H7CHO + CH4', [2.400000e+13, 0.0, 0.0]) # Reaction 1862 reaction('iC3H7CHO + CH4 => iC4H9O + CH3', [3.368000e+14, 0.08, 88920.0]) # Reaction 1863 reaction('iC4H9O + O => iC3H7CHO + OH', [6.000000e+12, 0.0, 0.0]) # Reaction 1864 reaction('iC3H7CHO + OH => iC4H9O + O', [1.415000e+12, 0.08, 86350.0]) # Reaction 1865 reaction('iC4H9O + H => iC3H7CHO + H2', [1.990000e+13, 0.0, 0.0]) # Reaction 1866 reaction('iC3H7CHO + H2 => iC4H9O + H', [1.069000e+13, 0.08, 88440.0]) # Reaction 1867 reaction('iC4H8 + H <=> iC4H9', [6.250000e+11, 0.51, 2620.0]) # CurraN, INt.J.CHem.KiNet (2006) # Reaction 1868 reaction('iC4H8 + H <=> tC4H9', [1.060000e+12, 0.51, 1230.0]) # CurraN, INt.J.CHem.KiNet (2006) # Reaction 1869 reaction('iC4H8 + O <=> OH + iC4H7', [2.640000e+11, 0.7, 3250.0]) # ST # Reaction 1870 reaction('iC4H8 + H <=> H2 + iC4H7', [1.720000e+14, 0.0, 7990.0]) # TsaNg et al., Symp.INt.COmbust.PrOC. 22 (1989) 1015-1022 # Reaction 1871 reaction('iC4H8 + OH <=> H2O + iC4H7', [6.000000e+06, 2.0, -298.0]) # ST # Reaction 1872 reaction('iC4H8 + HO2 <=> H2O2 + iC4H7', [1.920000e+04, 2.6, 13900.0]) # ST # Reaction 1873 reaction('iC4H8 + CH3 <=> CH4 + iC4H7', [3.000000e+11, 0.0, 7300.0]) # ST # Reaction 1874 reaction('iC4H8 + O2 => iC4H7 + HO2', [6.000000e+12, 0.0, 39900.0]) # Reaction 1875 reaction('iC4H7 + HO2 => iC4H8 + O2', [2.209000e+12, -0.28, 30.0]) # Reaction 1876 reaction('iC4H8 <=> C3H5-t + CH3', [1.820000e+18, 0.0, 89620.0]) # Reaction 1877 reaction('iC4H8 + O => CH2CO + CH3 + CH3', [3.330000e+07, 1.76, 76.0]) # Reaction 1878 reaction('iC4H8 + O => iC3H7 + HCO', [1.580000e+07, 1.76, -1216.0]) # Reaction 1879 reaction('iC3H7 + HCO => iC4H8 + O', [1.750000e+09, 0.49, 27580.0]) # Reaction 1880 reaction('iC4H8 + CH3O2 => iC4H7 + CH3O2H', [1.928000e+04, 2.6, 13910.0]) # Reaction 1881 reaction('iC4H7 + CH3O2H => iC4H8 + CH3O2', [2.091000e+07, 1.49, 12190.0]) # Reaction 1882 reaction('iC4H8 + C3H5-t => iC4H7 + C3H6', [7.940000e+11, 0.0, 20500.0]) # Reaction 1883 reaction('iC4H7 + C3H6 => iC4H8 + C3H5-t', [5.592000e+20, -1.27, 80170.0]) # Reaction 1884 reaction('iC4H8 + C3H5-s => iC4H7 + C3H6', [7.940000e+11, 0.0, 20500.0]) # Reaction 1885 reaction('iC4H7 + C3H6 => iC4H8 + C3H5-s', [5.592000e+20, -1.27, 82170.0]) # Reaction 1886 reaction('iC4H8 + C3H5-a => iC4H7 + C3H6', [7.940000e+11, 0.0, 20500.0]) # Reaction 1887 reaction('iC4H7 + C3H6 => iC4H8 + C3H5-a', [4.400000e+20, -1.33, 60610.0]) # Reaction 1888 reaction('tC4H9 + O2 <=> iC4H8 + HO2', [2.070000e+12, 0.0, 5000.0]) # BattiN-LeClerC, PrOg.ENer.COmbust.SCi. 34 (2008) 440-498 # Reaction 1889 reaction('iC4H9 + O2 <=> iC4H8 + HO2', [4.500000e+11, 0.0, 5000.0]) # BattiN-LeClerC, PrOg.ENer.COmbust.SCi. 34 (2008) 440-498 # Reaction 1890 reaction('iC4H8 + H <=> CH3 + C3H6', [1.720000e+13, 0.0, 3600.0]) # TsaNg et al., Symp.INt.COmbust.PrOC. 22 (1989) 1015-1022 # Reaction 1891 reaction('iC4H8O + OH => iC3H6CHO + H2O', [1.250000e+12, 0.0, 0.0]) # Reaction 1892 reaction('iC4H8O + H => iC3H6CHO + H2', [1.250000e+12, 0.0, 0.0]) # Reaction 1893 reaction('iC4H8O + HO2 => iC3H6CHO + H2O2', [2.500000e+12, 0.0, 15000.0]) # Reaction 1894 reaction('iC4H8O + CH3O2 => iC3H6CHO + CH3O2H', [2.500000e+12, 0.0, 19000.0]) # Reaction 1895 reaction('iC4H8O + CH3 => iC3H6CHO + CH4', [5.000000e+10, 0.0, 10000.0]) # Reaction 1896 reaction('iC4H8O + O => iC3H6CHO + OH', [1.250000e+12, 0.0, 0.0]) # Reaction 1897 reaction('iC4H7 <=> C3H4-a + CH3', [7.100000e+10, 1.38, 56360.0]) # ZHeNg et al., J.PHys.CHem.A 109 (2005) 9044-9053 # Reaction 1898 reaction('iC4H7 + O => iC3H5CHO + H', [6.030000e+13, 0.0, 0.0]) # Reaction 1899 reaction('iC3H5CHO + H => iC4H7 + O', [5.009000e+15, -0.31, 66490.0]) # Reaction 1900 reaction('iC4H8 + HO2 => iC4H8O + OH', [1.290000e+12, 0.0, 13340.0]) # Reaction 1901 reaction('iC4H8O + OH => iC4H8 + HO2', [1.000000e+12, 0.0, 7500.0]) # Reaction 1902 reaction('iC4H8OH => iC4H8 + OH', [9.646000e+13, -0.38, 28500.0]) # Reaction 1903 reaction('iC4H8 + OH => iC4H8OH', [9.930000e+11, 0.0, -960.0]) # Reaction 1904 reaction('tC4H8iO2H + O2 <=> O2tC4H8iO2H', [2.500000e+19, -2.5, 0.0]) # 2kp+ks # Reaction 1905 reaction('O2tC4H8iO2H <=> HO2tC4H7iO + OH', [3.345000e+09, 1.0, 30500.0]) # (ROO + CyC sat 5 + 2Hs alk - 2kCal/O) # Reaction 1906 reaction('O2iC4H8iO2H <=> HO2iC4H7iO + OH', [5.746000e+08, 1.0, 20000.0]) # (ROO + CyC sat 6 + 2Hs alk - 2kCal/O) # Reaction 1907 reaction('HO2tC4H7iO => HCO + CH3COCH3 + OH', [1.000000e+16, 0.0, 42000.0]) # Reaction 1908 reaction('HO2iC4H7iO => CH2O + CH3CHCHO + OH', [1.000000e+16, 0.0, 42000.0]) # Reaction 1909 reaction('iC4H8tO2H => iC4H8 + HO2', [7.158000e+19, -2.12, 20660.0]) # Reaction 1910 reaction('iC4H8 + HO2 => iC4H8tO2H', [3.970000e+11, 0.0, 12620.0]) # Reaction 1911 reaction('tC4H8iO2H => iC4H8 + HO2', [1.018000e+16, -1.15, 18820.0]) # Reaction 1912 reaction('iC4H8 + HO2 => tC4H8iO2H', [3.970000e+11, 0.0, 12620.0]) # Reaction 1913 reaction('tC4H8iO2H => iC4H8O + OH', [4.000000e+11, 0.0, 22000.0]) # Reaction 1914 reaction('iC4H7OH => iC4H7O + H', [5.969000e+16, -0.56, 105900.0]) # Reaction 1915 reaction('iC4H7O + H => iC4H7OH', [4.000000e+13, 0.0, 0.0]) # Reaction 1916 reaction('iC4H8OH => iC4H7OH + H', [3.709000e+14, -0.36, 40790.0]) # Reaction 1917 reaction('iC4H7OH + H => iC4H8OH', [1.000000e+13, 0.0, 1200.0]) # Reaction 1918 reaction('iC4H7O + H2 => iC4H7OH + H', [9.050000e+06, 2.0, 17830.0]) # Reaction 1919 reaction('iC4H7OH + H => iC4H7O + H2', [7.161000e+05, 2.44, 16310.0]) # Reaction 1920 reaction('iC4H7OH => iC4H7 + OH', [7.310000e+16, -0.41, 79700.0]) # Reaction 1921 reaction('iC4H7 + OH => iC4H7OH', [3.000000e+13, 0.0, 0.0]) # Reaction 1922 reaction('iC4H8 + O => iC3H6CO + H + H', [1.660000e+07, 1.76, 76.0]) # Reaction 1923 reaction('iC4H8O => iC3H7CHO', [4.180000e+13, 0.0, 52720.0]) # Reaction 1924 reaction('iC3H7CHO => iC4H8O', [1.392000e+10, 0.55, 72050.0]) # Reaction 1925 reaction('iC4H7O => iC3H5CHO + H', [5.000000e+13, 0.0, 29100.0]) # Reaction 1926 reaction('iC3H5CHO + H => iC4H7O', [3.071000e+11, 0.53, 16470.0]) # Reaction 1927 reaction('iC3H6CHO => C3H6 + HCO', [1.031000e+15, -0.62, 23170.0]) # Reaction 1928 reaction('C3H6 + HCO => iC3H6CHO', [1.000000e+11, 0.0, 7800.0]) # Reaction 1929 reaction('iC3H6CHO => C2H3CHO + CH3', [2.425000e+13, -0.27, 22470.0]) # Reaction 1930 reaction('C2H3CHO + CH3 => iC3H6CHO', [1.000000e+11, 0.0, 7800.0]) # Reaction 1931 reaction('iC4H7 + O2 => iC3H5CHO + OH', [2.470000e+13, -0.45, 23020.0]) # Reaction 1932 reaction('iC3H5CHO + OH => iC4H7 + O2', [1.620000e+14, -0.76, 73390.0]) # Reaction 1933 reaction('iC4H7 + O2 => CH3COCH2 + CH2O', [7.140000e+15, -1.21, 21050.0]) # Reaction 1934 reaction('CH3COCH2 + CH2O => iC4H7 + O2', [1.226000e+15, -1.2, 90190.0]) # Reaction 1935 reaction('iC4H7 + O2 => C3H4-a + CH2O + OH', [7.290000e+29, -5.71, 21450.0]) # Reaction 1936 reaction('iC4H7O + O2 => iC3H5CHO + HO2', [3.000000e+10, 0.0, 1649.0]) # Reaction 1937 reaction('iC3H5CHO + HO2 => iC4H7O + O2', [6.312000e+10, -0.14, 38980.0]) # Reaction 1938 reaction('iC4H7O + HO2 => iC3H5CHO + H2O2', [3.000000e+11, 0.0, 0.0]) # Reaction 1939 reaction('iC3H5CHO + H2O2 => iC4H7O + HO2', [8.930000e+14, -0.8, 78500.0]) # Reaction 1940 reaction('iC4H7O + CH3 => iC3H5CHO + CH4', [2.400000e+13, 0.0, 0.0]) # Reaction 1941 reaction('iC3H5CHO + CH4 => iC4H7O + CH3', [7.261000e+16, -0.47, 95290.0]) # Reaction 1942 reaction('iC4H7O + O => iC3H5CHO + OH', [6.000000e+12, 0.0, 0.0]) # Reaction 1943 reaction('iC3H5CHO + OH => iC4H7O + O', [3.052000e+14, -0.47, 92720.0]) # Reaction 1944 reaction('iC4H7O + OH => iC3H5CHO + H2O', [1.810000e+13, 0.0, 0.0]) # Reaction 1945 reaction('iC3H5CHO + H2O => iC4H7O + OH', [9.076000e+15, -0.47, 110000.0]) # Reaction 1946 reaction('iC4H7O + H => iC3H5CHO + H2', [1.990000e+13, 0.0, 0.0]) # Reaction 1947 reaction('iC3H5CHO + H2 => iC4H7O + H', [2.305000e+15, -0.47, 94810.0]) # Reaction 1948 reaction('iC4H7O => iC4H6OH', [1.391000e+11, 0.0, 15600.0]) # Reaction 1949 reaction('iC4H6OH => iC4H7O', [4.233000e+11, -0.16, 31670.0]) # Reaction 1950 reaction('iC4H6OH + H2 => iC4H7OH + H', [2.160000e+04, 2.38, 18990.0]) # Reaction 1951 reaction('iC4H7OH + H => iC4H6OH + H2', [5.614000e+02, 2.98, 1399.0]) # Reaction 1952 reaction('iC4H6OH + HO2 => iC4H7OH + O2', [4.192000e+13, -0.28, 9.0]) # Reaction 1953 reaction('iC4H7OH + O2 => iC4H6OH + HO2', [6.000000e+13, 0.0, 39900.0]) # Reaction 1954 reaction('iC4H6OH + CH2O => iC4H7OH + HCO', [6.300000e+08, 1.9, 18190.0]) # Reaction 1955 reaction('iC4H7OH + HCO => iC4H6OH + CH2O', [1.308000e+06, 2.5, 15270.0]) # Reaction 1956 reaction('iC4H6OH + iC4H8 => iC4H7OH + iC4H7', [4.700000e+02, 3.3, 19840.0]) # Reaction 1957 reaction('iC4H7OH + iC4H7 => iC4H6OH + iC4H8', [2.814000e-01, 3.9, 6521.0]) # Reaction 1958 reaction('iC4H6OH + H2O => iC4H7OH + OH', [5.195000e+08, 1.4, 32450.0]) # Reaction 1959 reaction('iC4H7OH + OH => iC4H6OH + H2O', [3.120000e+06, 2.0, -298.0]) # Reaction 1960 reaction('iC4H6OH + CH4 => iC4H7OH + CH3', [2.220000e+03, 2.9, 23750.0]) # Reaction 1961 reaction('iC4H7OH + CH3 => iC4H6OH + CH4', [2.210000e+00, 3.5, 5675.0]) # Reaction 1962 reaction('iC4H6OH + C3H6 => iC4H7OH + C3H5-a', [4.823000e+04, 2.54, 19230.0]) # Reaction 1963 reaction('iC4H7OH + C3H5-a => iC4H6OH + C3H6', [5.750000e+02, 3.15, 18670.0]) # Reaction 1964 reaction('iC4H6OH + CH3CHO => iC4H7OH + CH3CO', [1.303000e+09, 1.41, 17440.0]) # Reaction 1965 reaction('iC4H7OH + CH3CO => iC4H6OH + CH3CHO', [5.300000e+06, 2.0, 16240.0]) # Reaction 1966 reaction('iC4H7OH => iC4H6OH + H', [4.902000e+16, -0.4, 89850.0]) # Reaction 1967 reaction('iC4H6OH + H => iC4H7OH', [1.000000e+14, 0.0, 0.0]) # Reaction 1968 reaction('iC4H7OH + HO2 => iC4H6OH + H2O2', [7.922000e+02, 2.98, 12300.0]) # Reaction 1969 reaction('iC4H6OH + H2O2 => iC4H7OH + HO2', [7.830000e+05, 2.05, 13580.0]) # Reaction 1970 reaction('iC4H6OH => C3H4-a + CH2OH', [1.723000e+22, -2.71, 54980.0]) # Reaction 1971 reaction('C3H4-a + CH2OH => iC4H6OH', [1.000000e+11, 0.0, 9200.0]) # Reaction 1972 reaction('iC4H6OH + HO2 => C3H4OH + CH2O + OH', [1.446000e+13, 0.0, 0.0]) # Reaction 1973 reaction('NC4H5 + C2H2 <=> C6H6 + H', [2.800000e+03, 2.9, 1400.0]) # (MILLER 92) # Reaction 1974 reaction('C3H3 + C3H3 <=> C6H615', [1.000000e+13, 0.0, 0.0]) # (LINDST95) # Reaction 1975 reaction('C3H3 + C3H3 <=> C6H6', [1.000000e+13, 0.0, 0.0]) # (LINDST95) # Reaction 1976 reaction('C3H3 + C3H3 <=> C6H5 + H', [2.000000e+12, 0.0, 3000.0]) # BurCat et al., INt.J.CHem.KiNet., 30(2005)1033-1038 # Reaction 1977 reaction('C3H4-a + C3H3 <=> C6H6 + H', [7.000000e+11, 0.0, 12000.0]) # FARavelli et al., PrOC.COmbust.INst., 28(2000)2601-2608 # Reaction 1978 reaction('C6H615 <=> HEX1245', [5.400000e+11, 0.0, 35804.0]) # (LINDST95) # Reaction 1979 reaction('HEX1245 <=> MC6H6', [5.000000e+11, 0.0, 22081.0]) # (LINDST95) # Reaction 1980 reaction('MC6H6 <=> FULVENE', [4.260000e+13, 0.0, 49282.0]) # (LINDST95) # Reaction 1981 reaction('MC6H6 <=> C6H6', [3.790000e+13, 0.0, 22000.0]) # (EST 31/08/95) # Reaction 1982 reaction('FULVENE <=> C6H6', [7.580000e+13, 0.0, 73923.0]) # (LINDST95) # Reaction 1983 falloff_reaction('C2H2 + NC4H5 (+ M) <=> C6H7C (+ M)', kf=[4.800000e+07, 0.35, 4700.0], kf0=[5.200000e+25, -4.21, 4000.0]) # (94WANG/FRENK ) # Reaction 1984 reaction('C6H7C + O2 <=> C6H6 + HO2', [1.000000e+12, 0.0, 0.0]) # (=C6H9CY2) # Reaction 1985 reaction('C6H7C + HO2 <=> C6H6 + H2O2', [1.000000e+12, 0.0, 0.0]) # (=C6H9CY2+HO2) # Reaction 1986 reaction('C6H7C + HO2 => Cpd + HCO + OH', [4.500000e+12, 0.0, 0.0]) # (=C6H9CY2+HO2) # Reaction 1987 reaction('C6H7C + OH <=> C6H6 + H2O', [6.020000e+12, 0.0, 0.0]) # (=C6H9CY2+OH) # Reaction 1988 reaction('C6H7C + O <=> C6H6 + OH', [1.800000e+13, 0.0, 0.0]) # (=C6H9CY2+O) # Reaction 1989 reaction('C6H7C + O <=> Cpd + HCO', [8.256000e+13, 0.0, 0.0]) # (=C6H9CY2+O) # Reaction 1990 reaction('C6H7C + H <=> C6H6 + H2', [3.160000e+12, 0.0, 0.0]) # (=C6H9CY2+H) # Reaction 1991 reaction('C6H7C + CH3 <=> C6H6 + CH4', [1.000000e+13, 0.0, 0.0]) # (=C6H9CY2+CH3) # Reaction 1992 reaction('C6H7C + C2H3 <=> C6H6 + C2H4', [4.000000e+12, 0.0, 0.0]) # (=C6H9CY2+C2H3) # Reaction 1993 reaction('C6H7C + C2H5 <=> C6H6 + C2H6', [4.000000e+12, 0.0, 0.0]) # (=C6H7C+C2H3) # Reaction 1994 reaction('C6H7C + C3H5-a <=> C6H6 + C3H6', [4.000000e+12, 0.0, 0.0]) # (=C6H7C+C2H3) # Reaction 1995 reaction('C6H7C + C3H5-s <=> C6H6 + C3H6', [4.000000e+12, 0.0, 0.0]) # (=C6H7C+C2H3) # Reaction 1996 reaction('C6H7C + C3H5-t <=> C6H6 + C3H6', [4.000000e+12, 0.0, 0.0]) # (=C6H7C+C2H3) # Reaction 1997 reaction('C6H7C + HCO <=> C6H6 + CH2O', [4.000000e+12, 0.0, 0.0]) # (=C6H7C+C2H3) # Reaction 1998 reaction('C6H5 + H <=> C6H6', [2.200000e+14, 0.0, 0.0]) # (EMD/BRE 92) # Reaction 1999 reaction('C6H6 <=> C4H4 + C2H2', [9.000000e+15, 0.0, 107430.0]) # (92BAU/COB) # Reaction 2000 reaction('C6H6 + O2 <=> C6H5 + HO2', [6.300000e+13, 0.0, 60000.0]) # (EMD/BRE 92) # Reaction 2001 reaction('C6H6 + HO2 <=> C6H5 + H2O2', [1.520000e+11, 0.0, 17000.0]) # (ESTIMEE) # Reaction 2002 reaction('C6H6 + HO2 => C6H5O + OH + H', [2.520000e+12, 0.0, 14340.0]) # (EST/ C4H8+HO2) # Reaction 2003 reaction('C6H6 + OH <=> C6H5 + H2O', [2.340000e+04, 2.68, 730.0]) # Seta et al.,J.PHys.CHem.A,110(2006)5081-5090 # Reaction 2004 reaction('C6H6 + O <=> C6H5O + H', [2.780000e+13, 0.0, 4970.0]) # (EMD/BRE 92) # Reaction 2005 reaction('C6H6 + H <=> C6H5 + H2', [1.420000e+08, 1.77, 13060.0]) # ViOli et al.,J.PHys.CHem.A,108(2004)4846-4852 # Reaction 2006 reaction('C6H6 + H <=> C6H7C', [4.040000e+13, 0.0, 4312.0]) # (92BAU/COB) # Reaction 2007 reaction('C6H6 + C2H5 <=> C6H5 + C2H6', [6.310000e+11, 0.0, 14866.0]) # (89ZHA/AHO) # Reaction 2008 reaction('C6H6 + C5H5 <=> C6H5 + Cpd', [6.310000e+11, 0.0, 14866.0]) # (=C6H6+C2H5) # Reaction 2009 reaction('C6H6 + C6H5O <=> C6H5 + C6H5OH', [6.310000e+11, 0.0, 14866.0]) # (=C6H6+C2H5) # Reaction 2010 reaction('C6H5 + O2 <=> C6H5O + O', [6.270000e+12, 0.0, 7470.0]) # (EMD/BRE 92*3) # Reaction 2011 reaction('C6H5O => C5H5 + CO', [7.530000e+11, 0.0, 43900.0]) # (EMD/BRE 92*3) # Reaction 2012 reaction('C6H5O + H <=> C6H5OH', [8.360000e+13, 0.0, 0.0]) # (EMD/BRE 92/3) # Reaction 2013 reaction('C6H5OH + OH <=> C6H5O + H2O', [6.000000e+12, 0.0, 0.0]) # (EMD/BRE 92) # Reaction 2014 reaction('C6H5OH + H <=> C6H6 + OH', [2.210000e+13, 0.0, 7910.0]) # (EMD/BRE 92) # Reaction 2015 reaction('C6H5OH + H <=> C6H5O + H2', [1.150000e+14, 0.0, 12400.0]) # (EMD/BRE 92) # Reaction 2016 reaction('C6H5OH + O <=> C6H5O + OH', [2.810000e+13, 0.0, 7352.0]) # (EMD/BRE 92) # Reaction 2017 reaction('C6H5OH + C2H3 <=> C6H5O + C2H4', [6.000000e+12, 0.0, 0.0]) # (EMD/BRE 92) # Reaction 2018 reaction('C6H5OH + NC4H5 <=> C6H5O + C4H6', [6.000000e+12, 0.0, 0.0]) # (EMD/BRE 92) # Reaction 2019 reaction('CyC5H8 + O <=> CyC5H7 + OH', [1.760000e+11, 0.7, 3250.0]) # Reaction 2020 reaction('CyC5H8 + H <=> CyC5H7 + H2', [2.800000e+13, 0.0, 2260.0]) # LiNdstedt et al., PrOC.COmbust.INst. (2002) # Reaction 2021 reaction('CyC5H8 + OH <=> CyC5H7 + H2O', [3.430000e+09, 1.18, -447.0]) # LiNdstedt et al., PrOC.COmbust.INst. (2002) # Reaction 2022 reaction('CyC5H8 + HO2 <=> CyC5H7 + H2O2', [1.280000e+04, 2.6, 12400.0]) # Reaction 2023 reaction('CyC5H8 + CH3 <=> CyC5H7 + CH4', [2.000000e+11, 0.0, 7300.0]) # Reaction 2024 reaction('CyC5H8 + C2H3 <=> CyC5H7 + C2H4', [4.000000e+11, 0.0, 16800.0]) # 2 rNC7, seCONdARy # Reaction 2025 reaction('CyC5H8 + NC4H5 <=> CyC5H7 + C4H6', [4.000000e+11, 0.0, 16800.0]) # 2 rNC7, seCONdARy # Reaction 2026 reaction('CyC5H8 <=> Cpd + H2', [1.490000e+13, 0.0, 59500.0]) # Reaction 2027 reaction('CyC5H8 + O2 <=> CyC5H7 + HO2', [1.000000e+11, 0.0, 25000.0]) # Reaction 2028 reaction('CyC5H8 <=> C5H813', [1.150000e+20, -0.88, 92230.0]) # Reaction 2029 reaction('C3H5-a + C2H4 <=> CyC5H8 + H', [1.204000e+10, 0.0, 11488.0]) # LiNdstedt et al., PrOC.COmbust.INst. (2002) # Reaction 2030 reaction('CyC5H7 + O2 <=> C2H3CHO + CH2CHO', [3.010000e+10, 0.0, 2870.0]) # Reaction 2031 reaction('CyC5H7 + HO2 <=> Cpd + H2O2', [2.650000e+12, 0.0, 0.0]) # Reaction 2032 reaction('CyC5H7 + HO2 <=> C2H4 + C2H3CO + OH', [4.500000e+12, 0.0, 0.0]) # Reaction 2033 reaction('CyC5H7 + OH <=> Cpd + H2O', [6.020000e+12, 0.0, 0.0]) # Reaction 2034 reaction('CyC5H7 + O <=> Cpd + OH', [1.800000e+13, 0.0, 0.0]) # Reaction 2035 reaction('CyC5H7 + H <=> Cpd + H2', [3.160000e+12, 0.0, 0.0]) # Reaction 2036 reaction('CyC5H7 + H <=> CyC5H8', [3.000000e+13, 0.0, 0.0]) # Reaction 2037 reaction('CyC5H7 + O <=> C4H6 + HCO', [8.256000e+13, 0.0, 0.0]) # Reaction 2038 reaction('CyC5H9 <=> C5H915', [6.460000e+12, 0.16, 34060.0]) # TsaNg, J.PHys.CHem.A 110 (2006) 8501-8509 # Reaction 2039 reaction('CyC5H7 <=> C5H7', [1.000000e+12, 0.0, 35000.0]) # Reaction 2040 reaction('C5H5 <=> lC5H5', [3.900000e+11, 1.0, 77180.0]) # LiNdstedt et al., PrOC.COmbust.INst. (2002) # Reaction 2041 reaction('lC5H5 <=> C3H3 + C2H2', [3.700000e+11, 0.0, 29830.0]) # LiNdstedt et al., PrOC.COmbust.INst. (2002) # Reaction 2042 reaction('Cpd + O2 <=> C5H5 + HO2', [2.000000e+13, 0.0, 25000.0]) # (EMD/BRE 92) # Reaction 2043 reaction('Cpd + HO2 <=> C5H5 + H2O2', [2.000000e+12, 0.0, 11660.0]) # (EMD/BRE 92) # Reaction 2044 reaction('Cpd + OH <=> C5H5 + H2O', [3.430000e+09, 1.18, -447.0]) # (EMD/BRE 92) # Reaction 2045 reaction('Cpd + H <=> C5H5 + H2', [2.190000e+08, 1.77, 3000.0]) # (EMD/BRE 92) # Reaction 2046 reaction('Cpd + O <=> C5H5 + OH', [1.810000e+13, 0.0, 3080.0]) # (EMD/BRE 92) # Reaction 2047 reaction('Cpd + C2H3 <=> C5H5 + C2H4', [6.000000e+12, 0.0, 0.0]) # (EMD/BRE 92) # Reaction 2048 reaction('Cpd + NC4H5 <=> C5H5 + C4H6', [6.000000e+12, 0.0, 0.0]) # (EMD/BRE 92) # Reaction 2049 reaction('C3H5-a + C2H2 <=> Cpd + H', [1.000000e+14, 0.0, 24892.0]) # (91TSA) # Reaction 2050 reaction('C5H5 + H <=> Cpd', [3.333000e+13, 0.0, 0.0]) # (EMD/BRE 92/3)OrigiNe # Reaction 2051 reaction('C5H5 + O <=> NC4H5 + CO', [1.000000e+14, 0.0, 0.0]) # (EMD/BRE 92)OrigiNe # Reaction 2052 reaction('iC4H9 + HO2 => iC3H7 + CH2O + OH', [2.410000e+13, 0.0, 0.0]) # Reaction 2053 reaction('tC4H9 <=> C3H6 + CH3', [3.000000e+14, 0.0, 46300.0]) # Reaction 2054 reaction('tC4H9 + HO2 => CH3COCH3 + CH3 + OH', [1.800000e+13, 0.0, 0.0]) # Reaction 2055 reaction('tC4H9 + OH <=> iC4H8 + H2O', [1.800000e+13, 0.0, 0.0]) # Reaction 2056 reaction('tC4H9 + H <=> iC4H8 + H2', [5.400000e+12, 0.0, 0.0]) # Reaction 2057 reaction('tC4H9 + O <=> iC4H8 + OH', [4.160000e+14, 0.0, 0.0]) # Reaction 2058 reaction('tC4H9 + O <=> CH3COCH3 + CH3', [1.040000e+14, 0.0, 0.0]) # Reaction 2059 reaction('tC4H9 + CH3 <=> iC4H8 + CH4', [1.260000e+13, 0.0, -596.0]) # Reaction 2060 reaction('iC4H8O <=> iC3H7 + HCO', [6.000000e+13, 0.0, 57200.0]) # Reaction 2061 reaction('iC4H8 + O <=> iC4H8O', [1.000000e+08, 1.28, -1079.0]) # Reaction 2062 reaction('iC4H8 + HCO <=> iC4H7 + CH2O', [3.300000e+11, 0.0, 6210.0]) # Reaction 2063 reaction('iC4H8 + C2H3 <=> iC4H7 + C2H4', [1.000000e+13, 0.0, 13000.0]) # Reaction 2064 reaction('iC4H7 + HO2 <=> iC4H7O + OH', [4.500000e+12, 0.0, 0.0]) # Reaction 2065 reaction('iC4H7 + CH3 <=> but2m1d', [7.000000e+12, 0.0, 0.0]) # Reaction 2066 reaction('iC4H7 + iC4H7 <=> C3H4-a + but2m1d', [5.000000e+10, 0.0, 6300.0]) # Reaction 2067 reaction('tC4H9 + CH3O2 <=> CH3COCH3 + CH3O + CH3', [1.300000e+13, 0.0, 0.0]) # Reaction 2068 reaction('iC4H8 + CH3O2 <=> iC4H8O + CH3O', [4.000000e+11, 0.0, 12000.0]) # Reaction 2069 reaction('iC4H7 + CH3O2 <=> iC4H7O + CH3O', [4.000000e+12, 0.0, -1200.0]) # Reaction 2070 reaction('iC4H7O <=> C3H5-t + CH2O', [5.000000e+15, 0.0, 25000.0]) # Reaction 2071 reaction('iC4H7O <=> C3H5-a + CH2O', [1.500000e+15, 0.0, 25000.0]) # Reaction 2072 reaction('but2m1d <=> but2m2d', [3.500000e+12, 0.0, 60000.0]) # (ESTiMEE) # Reaction 2073 reaction('but2m1d <=> C3H5-t + C2H5', [3.300000e+21, -1.2, 97720.0]) # (EST=C3H6) # Reaction 2074 reaction('but2m1d <=> but2m1d3 + H', [4.080000e+18, -1.0, 97350.0]) # (=C4H8) # Reaction 2075 reaction('but2m1d + O2 <=> but2m1d3 + HO2', [4.000000e+12, 0.0, 40000.0]) # (=C4H8) # Reaction 2076 reaction('but2m1d + HO2 <=> but2m1d3 + H2O2', [1.000000e+11, 0.0, 17060.0]) # (=C4H8) # Reaction 2077 reaction('but2m1d + OH <=> but2m1d3 + H2O', [6.280000e+06, 2.0, -543.0]) # (=C4H8) # Reaction 2078 reaction('but2m1d + O <=> but2m1d3 + OH', [1.300000e+12, 0.0, 4500.0]) # (=C4H8) # Reaction 2079 reaction('but2m1d + H <=> but2m1d3 + H2', [1.950000e+13, 0.0, 4445.0]) # (=C4H8) # Reaction 2080 reaction('but2m1d + CH3 <=> but2m1d3 + CH4', [1.000000e+11, 0.0, 7300.0]) # (=C4H8) # Reaction 2081 reaction('but2m2d <=> but2m1d3 + H', [2.130000e+47, -9.3, 104551.0]) # (=2*C3H6,1BAR) # Reaction 2082 reaction('but2m2d + O2 <=> but2m1d3 + HO2', [4.800000e+12, 0.0, 38530.0]) # (=iC4H8) # Reaction 2083 reaction('but2m2d + O2 <=> but3m1dt + HO2', [2.400000e+12, 0.0, 38530.0]) # (=iC4H8/2) # Reaction 2084 reaction('but2m2d + HO2 <=> but2m1d3 + H2O2', [3.000000e+11, 0.0, 14190.0]) # (=iC4H8) # Reaction 2085 reaction('but2m2d + HO2 <=> but3m1dt + H2O2', [1.500000e+11, 0.0, 14190.0]) # (=iC4H8/2) # Reaction 2086 reaction('but2m2d + OH <=> but2m1d3 + H2O', [9.000000e+06, 2.0, -60.0]) # (=iC4H8*1.5) # Reaction 2087 reaction('but2m2d + OH <=> but3m1dt + H2O', [3.000000e+06, 2.0, -60.0]) # (=iC4H8/2) # Reaction 2088 reaction('but2m2d + OH <=> CH3CHO + iC3H7', [2.000000e+10, 0.0, 4000.0]) # (WESTB89) # Reaction 2089 reaction('but2m2d + O <=> but2m1d3 + OH', [3.500000e+11, 0.7, 5884.0]) # (=2*C3H6+O) # Reaction 2090 reaction('but2m2d + O <=> but3m1dt + OH', [1.750000e+11, 0.7, 5884.0]) # (=C3H6+O) # Reaction 2091 reaction('but2m2d + O <=> CH3CHO + C3H6', [7.230000e+05, 2.34, -1050.0]) # (WESTB89) # Reaction 2092 reaction('but2m2d + H <=> but2m1d3 + H2', [1.290000e+13, 0.0, 4445.0]) # (=2*C3H6+H) # Reaction 2093 reaction('but2m2d + H <=> but3m1dt + H2', [6.460000e+12, 0.0, 4445.0]) # (=C3H6+H) # Reaction 2094 reaction('but2m2d + CH3 <=> but2m1d3 + CH4', [3.200000e+11, 0.0, 8800.0]) # (=2*C3H6+CH3) # Reaction 2095 reaction('but2m2d + CH3 <=> but3m1dt + CH4', [1.600000e+11, 0.0, 8800.0]) # (=C3H6+CH3) # Reaction 2096 reaction('but2m1d3 <=> isOpe + H', [1.200000e+08, 2.5, 45000.0]) # (WESTB89) # Reaction 2097 reaction('but2m1d3 + O2 <=> isOpe + HO2', [1.000000e+11, 0.0, 37000.0]) # (EST=C4H713+O2) # Reaction 2098 reaction('but2m1d3 + HO2 <=> isOpe + H2O2', [1.000000e+12, 0.0, 0.0]) # (EST=C4H713+HO2) # Reaction 2099 reaction('but2m1d3 + OH <=> isOpe + H2O', [1.800000e+13, 0.0, 0.0]) # (EST=C4H713+OH) # Reaction 2100 reaction('but2m1d3 + O <=> isOpe + OH', [1.800000e+13, 0.0, 0.0]) # (EST=C4H713+O) # Reaction 2101 reaction('but2m1d3 + H <=> isOpe + H2', [3.600000e+12, 0.0, 0.0]) # (EST=C4H713+H) # Reaction 2102 reaction('but2m1d3 + CH3 <=> isOpe + CH4', [1.000000e+13, 0.0, 0.0]) # (EST=C4H713+CH3) # Reaction 2103 reaction('but2m1d3 + iC4H7 <=> isOpe + iC4H8', [4.000000e+13, 0.0, 0.0]) # (EST=C4H713+C3H5-a) # Reaction 2104 reaction('but3m1dt + HO2 <=> isOpe + H2O2', [1.000000e+12, 0.0, 0.0]) # (EST=C4H713+HO2) # Reaction 2105 reaction('but3m1dt + OH <=> isOpe + H2O', [1.800000e+13, 0.0, 0.0]) # (EST=C4H713+OH) # Reaction 2106 reaction('but3m1dt + O <=> isOpe + OH', [1.800000e+13, 0.0, 0.0]) # (EST=C4H713+O) # Reaction 2107 reaction('but3m1dt + H <=> isOpe + H2', [3.600000e+12, 0.0, 0.0]) # (EST=C4H713+H) # Reaction 2108 reaction('but3m1dt + CH3 <=> isOpe + CH4', [1.000000e+13, 0.0, 0.0]) # (EST=C4H713+CH3) # Reaction 2109 reaction('but3m1dt + iC4H7 <=> isOpe + iC4H8', [4.000000e+13, 0.0, 0.0]) # (EST=C4H713+C3H5-a) # Reaction 2110 reaction('C4H4 + CH3 <=> isOpy', [2.500000e+13, 0.0, 0.0]) # (ESTiMEE) # Reaction 2111 reaction('tC5H11 <=> iC4H8 + CH3', [2.000000e+13, 0.0, 31000.0]) # ST # Reaction 2112 reaction('tC5H11 <=> but2m1d + H', [1.600000e+13, 0.0, 36000.0]) # (BAUGE) # Reaction 2113 reaction('tC5H11 <=> but2m2d + H', [5.300000e+12, 0.0, 33000.0]) # (BAUGE) # Reaction 2114 reaction('tC5H11 + O2 <=> but2m1d + HO2', [1.380000e+12, 0.0, 5000.0]) # FB # Reaction 2115 reaction('tC5H11 + O2 <=> but2m2d + HO2', [1.580000e+12, 0.0, 5000.0]) # FB # Reaction 2116 reaction('iC4H8 + CH3 <=> but2m1d + H', [1.000000e+05, 2.42, 12893.0]) # (C2H2+CH3*5 ) # ******************* Sub-meCHaNism N-PeNtaNe ************************* # Reaction 2117 reaction('NC5H12 <=> C5H11-1 + H', [1.580000e+16, 0.0, 97970.0]) # as N-C4H9 DeaN et al., J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 2118 reaction('NC5H12 <=> C5H11-2 + H', [1.000000e+16, 0.0, 94990.0]) # as s-C4H9 DeaN et al., J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 2119 reaction('NC5H12 <=> C5H11-3 + H', [1.000000e+16, 0.0, 94990.0]) # as s-C4H9 DeaN et al., J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 2120 reaction('NC5H12 <=> pC4H9 + CH3', [1.000000e+17, 0.0, 84650.0]) # asC4H10 DeaN, J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 2121 reaction('NC5H12 <=> NC3H7 + C2H5', [1.580000e+17, 0.0, 80280.0]) # asC4H10 DeaN, J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 2122 reaction('NC5H12 + O2 <=> C5H11-1 + HO2', [3.970000e+13, 0.0, 50870.0]) # TsaNg et al., J. PHys. CHem. Ref. Data 17 (1988) 887- # Reaction 2123 reaction('NC5H12 + O2 <=> C5H11-2 + HO2', [7.940000e+13, 0.0, 47690.0]) # TsaNg et al., J. PHys. CHem. Ref. Data 17 (1988) 887- # Reaction 2124 reaction('NC5H12 + O2 <=> C5H11-3 + HO2', [7.940000e+13, 0.0, 47690.0]) # TsaNg et al., J. PHys. CHem. Ref. Data 17 (1988) 887- # Reaction 2125 reaction('NC5H12 + H <=> C5H11-1 + H2', [1.880000e+05, 2.75, 6280.0]) # 2 aNC7, primARy f # Reaction 2126 reaction('NC5H12 + H <=> C5H11-2 + H2', [2.600000e+06, 2.4, 4471.0]) # 2 aNC7, seCONdARy # Reaction 2127 reaction('NC5H12 + H <=> C5H11-3 + H2', [1.300000e+06, 2.4, 4471.0]) # 2 aNC7, seCONdARy # Reaction 2128 reaction('NC5H12 + O <=> C5H11-1 + OH', [1.930000e+05, 2.68, 3716.0]) # 2 aNC7, primARy f # Reaction 2129 reaction('NC5H12 + O <=> C5H11-2 + OH', [9.540000e+04, 2.71, 2106.0]) # 2 aNC7, seCONdARy # Reaction 2130 reaction('NC5H12 + O <=> C5H11-3 + OH', [4.770000e+04, 2.71, 2106.0]) # 2 aNC7, seCONdARy # Reaction 2131 reaction('NC5H12 + OH <=> C5H11-1 + H2O', [1.050000e+10, 0.97, 1590.0]) # 2 rNC7, primARy; # Reaction 2132 reaction('NC5H12 + OH <=> C5H11-2 + H2O', [9.360000e+07, 1.61, -35.0]) # 2 rNC7, seCONdARy # Reaction 2133 reaction('NC5H12 + OH <=> C5H11-3 + H2O', [4.680000e+07, 1.61, -35.0]) # 2 rNC7, seCONdARy # Reaction 2134 reaction('NC5H12 + HO2 <=> C5H11-1 + H2O2', [1.680000e+13, 0.0, 20440.0]) # 2 aNC7, primARy f # Reaction 2135 reaction('NC5H12 + HO2 <=> C5H11-2 + H2O2', [1.120000e+13, 0.0, 17690.0]) # 2 aNC7, seCONdARy # Reaction 2136 reaction('NC5H12 + HO2 <=> C5H11-3 + H2O2', [5.600000e+12, 0.0, 17690.0]) # 2 aNC7, seCONdARy # Reaction 2137 reaction('NC5H12 + HCO <=> C5H11-1 + CH2O', [2.040000e+05, 2.5, 18500.0]) # ST # Reaction 2138 reaction('NC5H12 + HCO <=> C5H11-2 + CH2O', [2.160000e+07, 1.9, 17000.0]) # ST # Reaction 2139 reaction('NC5H12 + HCO <=> C5H11-3 + CH2O', [1.080000e+07, 1.9, 17000.0]) # ST # Reaction 2140 reaction('NC5H12 + CH3 <=> C5H11-1 + CH4', [9.040000e-01, 3.65, 7154.0]) # 2 aNC7, primARy f # Reaction 2141 reaction('NC5H12 + CH3 <=> C5H11-2 + CH4', [5.410000e+04, 2.26, 7287.0]) # 2 aNC7, seCONdARy # Reaction 2142 reaction('NC5H12 + CH3 <=> C5H11-3 + CH4', [2.705000e+04, 2.26, 7287.0]) # 2 aNC7, seCONdARy # Reaction 2143 reaction('NC5H12 + CH3O <=> C5H11-1 + CH3OH', [2.162000e+11, 0.0, 7000.0]) # 2 rNC7, primARy; # Reaction 2144 reaction('NC5H12 + CH3O <=> C5H11-2 + CH3OH', [2.190000e+11, 0.0, 5000.0]) # 2 aNC7, seCONdARy # Reaction 2145 reaction('NC5H12 + CH3O <=> C5H11-3 + CH3OH', [1.095000e+11, 0.0, 5000.0]) # 2 aNC7, seCONdARy # Reaction 2146 reaction('NC5H12 + CH3O2 <=> C5H11-1 + CH3O2H', [1.680000e+13, 0.0, 20440.0]) # 2 COrreCted tO ag # Reaction 2147 reaction('NC5H12 + CH3O2 <=> C5H11-2 + CH3O2H', [1.120000e+13, 0.0, 17690.0]) # 2 COrreCted tO ag # Reaction 2148 reaction('NC5H12 + CH3O2 <=> C5H11-3 + CH3O2H', [5.600000e+12, 0.0, 17690.0]) # 2 COrreCted tO ag # Reaction 2149 reaction('NC5H12 + C2H3 <=> C5H11-1 + C2H4', [1.020000e+12, 0.0, 18000.0]) # 2 rNC7, primARy; # Reaction 2150 reaction('NC5H12 + C2H3 <=> C5H11-2 + C2H4', [8.000000e+11, 0.0, 16800.0]) # 2 rNC7, seCONdARy # Reaction 2151 reaction('NC5H12 + C2H3 <=> C5H11-3 + C2H4', [4.000000e+11, 0.0, 16800.0]) # 2 rNC7, seCONdARy # Reaction 2152 reaction('NC5H12 + C2H5 <=> C5H11-1 + C2H6', [1.020000e+11, 0.0, 13400.0]) # 2 rNC7, primARy; # Reaction 2153 reaction('NC5H12 + C2H5 <=> C5H11-2 + C2H6', [1.000000e+11, 0.0, 10400.0]) # 2 rNC7, seCONdARy # Reaction 2154 reaction('NC5H12 + C2H5 <=> C5H11-3 + C2H6', [5.000000e+10, 0.0, 10400.0]) # 2 rNC7, seCONdARy # Reaction 2155 reaction('C5H11-1 <=> C5H11-2', [5.129000e+00, 3.23, 16850.0]) # TsaNg et al., PrOC.COmbust.INst, 32 (2009) 131-138 (CyC sat 5 + 2Hs alk) # Reaction 2156 reaction('C5H11-1 <=> C2H4 + NC3H7', [2.000000e+13, 0.0, 28700.0]) # TOuCHARd # Reaction 2157 reaction('C5H11-1 <=> C5H10-1 + H', [4.260000e+13, 0.0, 38600.0]) # (ALLARA80) # Reaction 2158 reaction('C5H11-1 + O2 <=> C5H10-1 + HO2', [1.580000e+12, 0.0, 5000.0]) # BattiN-LeClerC, PrOg ENergy COmbust SCi, 34 (2008) 440-498 # Reaction 2159 reaction('C5H11-1 + OH <=> C5H10-1 + H2O', [2.430000e+13, 0.0, 0.0]) # (=pC4H9+OH) # Reaction 2160 reaction('C5H11-1 + O <=> CH2O + pC4H9', [5.000000e+14, 0.0, 0.0]) # (tC4H9+O/88HER) # Reaction 2161 reaction('C5H11-1 + H <=> C5H10-1 + H2', [1.250000e+13, 0.0, 0.0]) # (EST/pC4H9/ALLARA) # Reaction 2162 reaction('C5H11-2 <=> C3H6 + C2H5', [2.000000e+13, 0.0, 28700.0]) # TOuCHARd # Reaction 2163 reaction('C5H11-2 <=> C5H10-1 + H', [6.300000e+12, 0.0, 40400.0]) # (EST A/EA/ALLA.87) # Reaction 2164 reaction('C5H11-2 <=> C2C5H10 + H', [5.000000e+12, 0.0, 37900.0]) # (ALLARA80) # Reaction 2165 reaction('C5H11-2 <=> t2C5H10 + H', [5.000000e+12, 0.0, 37900.0]) # (ALLARA80) # Reaction 2166 reaction('C5H11-2 + O2 <=> C5H10-1 + HO2', [6.900000e+11, 0.0, 5000.0]) # BattiN-LeClerC, PrOg ENergy COmbust SCi, 34 (2008) 440-498 # Reaction 2167 reaction('C5H11-2 + O2 <=> t2C5H10 + HO2', [7.900000e+11, 0.0, 5000.0]) # BattiN-LeClerC, PrOg ENergy COmbust SCi, 34 (2008) 440-498 # Reaction 2168 reaction('C5H11-2 + O2 <=> C2C5H10 + HO2', [7.900000e+11, 0.0, 5000.0]) # BattiN-LeClerC, PrOg ENergy COmbust SCi, 34 (2008) 440-498 # Reaction 2169 reaction('C5H11-2 + HO2 <=> C2C5H10 + H2O2', [2.400000e+13, 0.0, 0.0]) # (sC4H9+HO2) # Reaction 2170 reaction('C5H11-2 + HO2 <=> t2C5H10 + H2O2', [2.400000e+13, 0.0, 0.0]) # (sC4H9+HO2) # Reaction 2171 reaction('C5H11-2 + HO2 => NC3H7 + CH3CHO + OH', [2.430000e+13, 0.0, 0.0]) # (iC4H9+HO2/90TSA) # Reaction 2172 reaction('C5H11-2 + OH <=> C5H10-1 + H2O', [2.400000e+13, 0.0, 0.0]) # (sC4H9+OH) # Reaction 2173 reaction('C5H11-2 + OH <=> C2C5H10 + H2O', [2.400000e+13, 0.0, 0.0]) # (sC4H9+OH) # Reaction 2174 reaction('C5H11-2 + OH <=> t2C5H10 + H2O', [2.400000e+13, 0.0, 0.0]) # (sC4H9+OH) # Reaction 2175 reaction('C5H11-2 + O <=> NC3H7 + CH3CHO', [5.000000e+14, 0.0, 0.0]) # (tC4H9+O/88HER) # Reaction 2176 reaction('C5H11-2 + H <=> C2C5H10 + H2', [5.000000e+13, 0.0, 0.0]) # (EST/sC4H9) # Reaction 2177 reaction('C5H11-2 + H <=> t2C5H10 + H2', [5.000000e+13, 0.0, 0.0]) # (EST/sC4H9) # Reaction 2178 reaction('C5H10-1 <=> CH3 + C4H714', [5.000000e+16, 0.0, 84650.0]) # asC4H10 DeaN, J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 2179 reaction('C5H10-1 <=> C2H5 + C3H5-a', [1.000000e+16, 0.0, 70746.0]) # (86BRO/KiN) # Reaction 2180 reaction('C5H10-1 <=> C2H4 + C3H6', [3.160000e+12, 0.0, 57430.0]) # TsaNg 1978 # Reaction 2181 reaction('C2H3 + NC3H7 <=> C5H10-1', [9.640000e+12, 0.0, 0.0]) # TsaNg 1988 # Reaction 2182 reaction('C5H10-1 + O2 <=> C5H913 + HO2', [2.700000e+13, 0.0, 37000.0]) # (PiTZ 88) # Reaction 2183 reaction('C5H10-1 + O <=> C5H915 + OH', [4.150000e+02, 3.469, 3092.0]) # MOHammed(EST/ C7H16) # Reaction 2184 reaction('C5H10-1 + O <=> C5H914 + OH', [2.250000e+03, 3.26, 1653.0]) # MOHammed(EST/ C7H16) # Reaction 2185 reaction('C5H10-1 + O <=> C5H913 + OH', [4.000000e+13, 0.0, 4000.0]) # (WESTB.87) # Reaction 2186 reaction('C5H10-1 + H <=> C5H913 + H2', [1.950000e+13, 0.0, 4445.0]) # (=C4H8+H) # Reaction 2187 reaction('C5H10-1 + H <=> C5H915 + H2', [2.800000e+07, 2.0, 7700.0]) # MOHammed(EST/ C7H16) # Reaction 2188 reaction('C5H10-1 + H <=> C5H914 + H2', [9.100000e+06, 0.0, 5000.0]) # MOHammed(EST/ C7H16) # Reaction 2189 reaction('C5H10-1 + OH <=> C5H915 + H2O', [2.670000e+06, 2.0, 450.0]) # ST # Reaction 2190 reaction('C5H10-1 + OH <=> C5H914 + H2O', [2.600000e+06, 2.0, -770.0]) # ST # Reaction 2191 reaction('C5H10-1 + OH <=> C5H913 + H2O', [3.000000e+06, 2.0, -1520.0]) # ST # Reaction 2192 reaction('C5H10-1 + HO2 <=> C5H915 + H2O2', [5.600000e+12, 0.0, 19400.0]) # MOHammed(EST/ C7H16) # Reaction 2193 reaction('C5H10-1 + HO2 <=> C5H914 + H2O2', [4.000000e+11, 0.0, 15000.0]) # ST # Reaction 2194 reaction('C5H10-1 + HO2 <=> C5H913 + H2O2', [6.400000e+03, 2.6, 12400.0]) # ST # Reaction 2195 reaction('C5H10-1 + CH3 <=> C5H915 + CH4', [1.470000e+12, 0.0, 11722.0]) # MOHammed(EST/ C7H16) # Reaction 2196 reaction('C5H10-1 + CH3 <=> C5H914 + CH4', [6.600000e+11, 0.0, 10120.0]) # MOHammed(EST/ C7H16) # Reaction 2197 reaction('C5H10-1 + CH3 <=> C5H913 + CH4', [2.000000e+11, 0.0, 6800.0]) # (WESTB.87) # Reaction 2198 reaction('C5H10-1 + C2H5 <=> C5H913 + C2H6', [1.000000e+11, 0.0, 7300.0]) # (=C5H10-1+CH3) # Reaction 2199 reaction('C5H10-1 + C2H3 <=> C5H915 + C2H4', [2.940000e+12, 0.0, 11722.0]) # MOHammed(est C7H16) # Reaction 2200 reaction('C5H10-1 + C2H3 <=> C5H914 + C2H4', [6.600000e+12, 0.0, 10120.0]) # MOHammed(est C7H16) # Reaction 2201 reaction('C5H10-1 + C2H3 <=> C5H913 + C2H4', [2.000000e+11, 0.0, 6800.0]) # (WESTB.87) # Reaction 2202 reaction('C5H10-1 + OH <=> CH2O + pC4H9', [1.370000e+12, 0.0, -1040.0]) # Heyberger et al., COmbust Flame, 126 (2001) 1780-1802 # Reaction 2203 reaction('C5H10-1 + OH <=> CH3 + NC3H7CHO', [1.370000e+12, 0.0, -1040.0]) # Heyberger et al., COmbust Flame, 126 (2001) 1780-1802 # Reaction 2204 reaction('C2C5H10 <=> t2C5H10', [1.860000e+14, 0.0, 63501.0]) # (86PER/RiC) # Reaction 2205 reaction('C2C5H10 <=> C4H713 + CH3', [1.000000e+16, 0.0, 81000.0]) # (C2C4H8/74JEF/BAU) # Reaction 2206 reaction('C2C5H10 + O2 <=> C5H913 + HO2', [6.000000e+13, 0.0, 40000.0]) # (ESTIMEE) # Reaction 2207 reaction('C2C5H10 + O2 <=> C5H924 + HO2', [2.700000e+13, 0.0, 37000.0]) # (PiTZ 88) # Reaction 2208 reaction('C2C5H10 + HO2 <=> C5H913 + H2O2', [1.470000e+11, 0.0, 14962.0]) # (EST/WALKER77) # Reaction 2209 reaction('C2C5H10 + HO2 <=> C5H924 + H2O2', [9.800000e+10, 0.0, 12583.0]) # (EST/WALKER77) # Reaction 2210 reaction('C2C5H10 + HO2 => CH3CHO + C3H6 + OH', [5.010000e+11, 0.0, 12068.0]) # (89WAL) # Reaction 2211 reaction('C2C5H10 + OH <=> C5H913 + H2O', [3.375000e+13, 0.0, 3060.0]) # (ESTIMEE) # Reaction 2212 reaction('C2C5H10 + OH <=> C5H924 + H2O', [2.250000e+13, 0.0, 2217.0]) # (=C4H8/PiTZ88) # Reaction 2213 reaction('C2C5H10 + O <=> C5H913 + OH', [1.442000e+13, 0.0, 2968.0]) # (ESTIMEE) # Reaction 2214 reaction('C2C5H10 + O <=> C5H924 + OH', [9.615000e+12, 0.0, 1968.0]) # (FiT301194=C4H8) # Reaction 2215 reaction('C2C5H10 + O <=> CH3CHO + C3H6', [1.000000e+12, 0.0, 0.0]) # (=C2C4H8+O) # Reaction 2216 reaction('C2C5H10 + H <=> C5H913 + H2', [2.925000e+13, 0.0, 5445.0]) # (ESTIMEE) # Reaction 2217 reaction('C2C5H10 + H <=> C5H924 + H2', [1.950000e+13, 0.0, 4445.0]) # (=C4H8+H) # Reaction 2218 reaction('C2C5H10 + CH3 <=> C5H913 + CH4', [1.500000e+11, 0.0, 9800.0]) # (ESTIMEE) # Reaction 2219 reaction('C2C5H10 + CH3 <=> C5H924 + CH4', [1.000000e+11, 0.0, 8200.0]) # (WESTB.87) # Reaction 2220 reaction('C2C5H10 + C2H5 <=> C5H913 + C2H6', [1.500000e+11, 0.0, 9000.0]) # (ESTIMEE) # Reaction 2221 reaction('C2C5H10 + C2H5 <=> C5H924 + C2H6', [1.000000e+11, 0.0, 8000.0]) # (=C4H8/PiTZ88) # Reaction 2222 reaction('t2C5H10 <=> C4H713 + CH3', [1.000000e+16, 0.0, 81000.0]) # (C2C4H8/74JEF/BAU) # Reaction 2223 reaction('t2C5H10 + O2 <=> C5H913 + HO2', [2.700000e+13, 0.0, 37000.0]) # (=C2C5H10+O2) # Reaction 2224 reaction('t2C5H10 + O2 <=> C5H924 + HO2', [2.700000e+13, 0.0, 37000.0]) # (PiTZ 88) # Reaction 2225 reaction('t2C5H10 + HO2 <=> C5H913 + H2O2', [1.470000e+11, 0.0, 14962.0]) # (EST/WALKER77) # Reaction 2226 reaction('t2C5H10 + HO2 <=> C5H924 + H2O2', [9.800000e+10, 0.0, 12583.0]) # (EST/WALKER77) # Reaction 2227 reaction('t2C5H10 + HO2 => CH3CHO + C3H6 + OH', [5.010000e+11, 0.0, 12068.0]) # (89WAL) # Reaction 2228 reaction('t2C5H10 + OH <=> C5H913 + H2O', [3.375000e+13, 0.0, 3060.0]) # (ESTIMEE) # Reaction 2229 reaction('t2C5H10 + OH <=> C5H924 + H2O', [2.250000e+13, 0.0, 2217.0]) # (=C4H8/PiTZ88) # Reaction 2230 reaction('t2C5H10 + O <=> C5H913 + OH', [1.442000e+13, 0.0, 2968.0]) # (ESTIMEE) # Reaction 2231 reaction('t2C5H10 + O <=> C5H924 + OH', [9.615000e+12, 0.0, 1968.0]) # (FiT301194=C4H8) # Reaction 2232 reaction('t2C5H10 + O <=> CH3CHO + C3H6', [1.000000e+12, 0.0, 0.0]) # (=t2C4H8) # Reaction 2233 reaction('t2C5H10 + H <=> C5H913 + H2', [2.925000e+13, 0.0, 5445.0]) # (ESTIMEE) # Reaction 2234 reaction('t2C5H10 + H <=> C5H924 + H2', [1.950000e+13, 0.0, 4445.0]) # (=C4H8+H) # Reaction 2235 reaction('t2C5H10 + CH3 <=> C5H913 + CH4', [1.500000e+11, 0.0, 8200.0]) # (ESTIMEE) # Reaction 2236 reaction('t2C5H10 + CH3 <=> C5H924 + CH4', [1.000000e+11, 0.0, 7300.0]) # (WESTB.87) # Reaction 2237 reaction('t2C5H10 + C2H5 <=> C5H913 + C2H6', [1.500000e+11, 0.0, 9000.0]) # (ESTIMEE) # Reaction 2238 reaction('t2C5H10 + C2H5 <=> C5H924 + C2H6', [1.000000e+11, 0.0, 8000.0]) # (=C4H8/PiTZ88) # Reaction 2239 reaction('C5H913 + H <=> C5H10-1', [1.000000e+13, 0.0, 0.0]) # (RTi) # Reaction 2240 reaction('C5H913 + H <=> C2C5H10', [1.000000e+13, 0.0, 0.0]) # (RTi) # Reaction 2241 reaction('C5H913 + H <=> t2C5H10', [1.000000e+13, 0.0, 0.0]) # (RTi) # Reaction 2242 reaction('C5H924 + H <=> C2C5H10', [1.000000e+13, 0.0, 0.0]) # (RTi) # Reaction 2243 reaction('C5H924 + H <=> t2C5H10', [1.000000e+13, 0.0, 0.0]) # (RTi) # Reaction 2244 reaction('C5H915 <=> C3H5-a + C2H4', [3.300000e+13, 0.0, 22500.0]) # ST # Reaction 2245 reaction('C5H914 <=> C2H3 + C3H6', [2.000000e+13, 0.0, 35500.0]) # ST # Reaction 2246 reaction('C5H914 <=> CH3 + C4H6', [2.000000e+13, 0.0, 31000.0]) # ST # Reaction 2247 reaction('C5H913 <=> C4H6 + CH3', [2.500000e+13, 0.0, 45000.0]) # (PiTZ94) # Reaction 2248 reaction('C5H913 <=> C5H813 + H', [3.000000e+13, 0.0, 50500.0]) # ST # Reaction 2249 reaction('C5H913 + O2 <=> CH2CHO + C2H5CHO', [1.700000e+09, 1.0, 26400.0]) # BattiN-LeClerC, PrOg.ENer.COmbust.SCi. 34 (2008) 440-498 # Reaction 2250 reaction('C5H913 + O2 <=> CH2O + C3H6CHO-2', [1.700000e+09, 1.0, 26400.0]) # BattiN-LeClerC, PrOg.ENer.COmbust.SCi. 34 (2008) 440-498 # Reaction 2251 reaction('C5H913 + HO2 => C2H3CHO + C2H5 + OH', [7.000000e+12, 0.0, -1000.0]) # C5H913+H=C5H813+H2 3.160E+13 0.0 0.0 !(EST C4H7+H) # Reaction 2252 reaction('C5H913 + CH3 <=> C5H813 + CH4', [1.000000e+13, 0.0, 0.0]) # ( MiCHAEL85) # Reaction 2253 reaction('C5H913 + C2H3 <=> C5H813 + C2H4', [4.000000e+12, 0.0, 0.0]) # (ESTIMEE) # Reaction 2254 reaction('C5H913 + C2H5 <=> C5H813 + C2H6', [4.000000e+12, 0.0, 0.0]) # (ESTIMEE) # Reaction 2255 reaction('C5H913 + C3H5-a <=> C5H813 + C3H6', [4.000000e+12, 0.0, 0.0]) # (ESTIMEE) # Reaction 2256 reaction('C5H913 + C4H713 <=> C5H813 + C4H8-1', [3.160000e+12, 0.0, 0.0]) # (ESTIMEE) # Reaction 2257 reaction('C5H913 + O <=> C2H3CHO + C2H5', [6.030000e+13, 0.0, 0.0]) # TsaNg 1991 J. PHys. CHem. Ref. Data vOl. 20 pp. 221-273 # Reaction 2258 reaction('C5H924 <=> C5H813 + H', [3.000000e+13, 0.0, 51500.0]) # (C4H713) # Reaction 2259 reaction('C5H924 + O2 <=> CH3CHCHO + CH3CHO', [3.400000e+09, 1.0, 26400.0]) # BattiN-LeClerC, PrOg.ENer.COmbust.SCi. 34 (2008) 440-498 # Reaction 2260 reaction('C5H924 + HO2 => CH3CHO + C3H5-s + OH', [7.000000e+12, 0.0, -1000.0]) # Reaction 2261 reaction('C5H924 + H <=> C5H813 + H2', [3.160000e+12, 0.0, 0.0]) # (EST C4H7+H) # Reaction 2262 reaction('C5H924 + CH3 <=> C5H813 + CH4', [1.000000e+13, 0.0, 0.0]) # (ESTIMEE) # Reaction 2263 reaction('C5H924 + C2H3 <=> C5H813 + C2H4', [4.000000e+12, 0.0, 0.0]) # (ESTIMEE) # Reaction 2264 reaction('C5H924 + C2H5 <=> C5H813 + C2H6', [4.000000e+12, 0.0, 0.0]) # (ESTIMEE) # Reaction 2265 reaction('C5H924 + C3H5-a <=> C5H813 + C3H6', [4.000000e+12, 0.0, 0.0]) # (ESTIMEE) # Reaction 2266 reaction('C5H924 + C4H713 <=> C5H813 + C4H8-1', [3.160000e+12, 0.0, 0.0]) # (ESTIMEE) # Reaction 2267 reaction('C5H924 + O <=> sC3H5CHO + CH3', [6.030000e+13, 0.0, 0.0]) # TsaNg 1991 J. PHys. CHem. Ref. Data vOl. 20 pp. 221-273 # Reaction 2268 reaction('NC4H5 + CH3 <=> C5H813', [2.000000e+13, 0.0, 0.0]) # (EST 22/4/97) # Reaction 2269 reaction('C3H5-s + C2H3 <=> C5H813', [1.000000e+13, 0.0, 0.0]) # (15/10/96) # Reaction 2270 reaction('C3H5-a + C2H3 <=> C5H813', [1.000000e+13, 0.0, 0.0]) # (15/10/96) # Reaction 2271 reaction('iC4H5 + CH3 <=> C5H813', [4.800000e+37, -7.581, 11359.0]) # (6/10/97 C2H6/5) # Reaction 2272 reaction('C5H813 + O2 <=> C2H3CHO + CH3CHO', [2.000000e+08, 1.5, 30200.0]) # (EST/C2H2+O2) # Reaction 2273 reaction('C5H813 + O2 <=> CH2O + aC3H5CHO', [2.000000e+08, 1.5, 30200.0]) # (EST/C2H2+O2) # Reaction 2274 reaction('C5H813 + HO2 => C2H3CHO + C2H4 + OH', [5.000000e+11, 0.0, 19000.0]) # (EST/C3H4-a+HO2) # Reaction 2275 reaction('C5H813 + HO2 => C4H6 + CH2O + OH', [5.000000e+11, 0.0, 19000.0]) # (EST/C3H4-a+HO2) # Reaction 2276 reaction('C5H813 + OH <=> CH3CHO + C3H5-a', [1.370000e+12, 0.0, -1040.0]) # Heyberger et al., COmbust Flame, 126 (2001) 1780-1802 # Reaction 2277 reaction('C5H813 + OH <=> C2H5 + C2H3CHO', [1.370000e+12, 0.0, -1040.0]) # Heyberger et al., COmbust Flame, 126 (2001) 1780-1802 # Reaction 2278 reaction('C5H813 + OH <=> CH3CHO + C3H5-s', [1.370000e+12, 0.0, -1040.0]) # Heyberger et al., COmbust Flame, 126 (2001) 1780-1802 # Reaction 2279 reaction('C5H813 + OH <=> CH2O + C4H713', [1.370000e+12, 0.0, -1040.0]) # Heyberger et al., COmbust Flame, 126 (2001) 1780-1802 # Reaction 2280 reaction('C5H813 + O <=> C2H3CHO + C2H4', [4.500000e+08, 1.45, -858.0]) # (EST/C4H6+O) # Reaction 2281 reaction('C5H813 + O <=> CH2O + C4H6', [4.500000e+08, 1.45, -858.0]) # (EST/C4H6+O) # Reaction 2282 reaction('C5H813 + H <=> C5H7 + H2', [7.000000e+06, 2.0, 0.0]) # (MARiNOV 96) # Reaction 2283 reaction('C5H813 + H <=> C3H5-a + C2H4', [3.350000e+08, 1.5, 2000.0]) # (MARiNOV 96) # Reaction 2284 reaction('C5H813 + OH <=> C5H7 + H2O', [3.000000e+06, 2.0, -1520.0]) # ST # Reaction 2285 reaction('C5H813 + HO2 <=> C5H7 + H2O2', [2.000000e+11, 0.0, 12600.0]) # (15/10/97 C4H6) # Reaction 2286 reaction('C5H813 + CH3 <=> C5H7 + CH4', [2.000000e+14, 0.0, 22800.0]) # (12/11/97 C4H6) # Reaction 2287 reaction('C5H814 + OH <=> CH3CHO + C3H5-a', [1.370000e+12, 0.0, -1040.0]) # Heyberger et al., COmbust Flame, 126 (2001) 1780-1802 # Reaction 2288 reaction('C5H814 + OH <=> CH2O + C4H714', [1.370000e+12, 0.0, -1040.0]) # Heyberger et al., COmbust Flame, 126 (2001) 1780-1802 # Reaction 2289 reaction('C5H814 + OH <=> C5H7 + H2O', [3.000000e+06, 2.0, -1520.0]) # ST # Reaction 2290 reaction('C5H814 + HO2 => C2H3CHO + C2H4 + OH', [5.000000e+11, 0.0, 19000.0]) # (EST/C3H4-a+HO2) # Reaction 2291 reaction('C5H814 + HO2 => C4H6 + CH2O + OH', [5.000000e+11, 0.0, 19000.0]) # (EST/C3H4-a+HO2) # Reaction 2292 reaction('C5H7 + HO2 => C2H3CHO + C2H3 + OH', [7.000000e+12, 0.0, -1000.0]) # Reaction 2293 reaction('C5H7 + O2 <=> C2H3CHCHO + CH2O', [1.700000e+09, 1.0, 26400.0]) # BattiN-LeClerC, PrOg.ENer.COmbust.SCi. 34 (2008) 440-498 # Reaction 2294 reaction('C5H7 + O2 <=> CH2CHO + C2H3CHO', [1.700000e+09, 1.0, 26400.0]) # BattiN-LeClerC, PrOg.ENer.COmbust.SCi. 34 (2008) 440-498 # Reaction 2295 reaction('C5H7 + O <=> C2H3CHO + C2H3', [2.000000e+14, 0.0, 0.0]) # (MARiNOV 96) # ****************************** # LOw-temperature # Reaction 2296 reaction('C5H11-1 + O2 <=> peNt1O2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 2297 reaction('C5H11-2 + O2 <=> peNt2O2', [1.700000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (kp+ks) # Reaction 2298 reaction('C5H11-3 + O2 <=> peNt3O2', [1.800000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (2ks) # Reaction 2299 reaction('peNt1O2 <=> C5H10-1 + HO2', [5.044000e+38, -8.11, 40490.0]) # DONatO et al., J.ENg.GasTurbiNes aNd POwer, 132 (2010) 051502 # Reaction 2300 reaction('peNt2O2 <=> C5H10-1 + HO2', [5.075000e+42, -9.41, 41490.0]) # Reaction 2301 reaction('peNt2O2 <=> C2C5H10 + HO2', [2.538000e+42, -9.41, 41490.0]) # Reaction 2302 reaction('peNt2O2 <=> t2C5H10 + HO2', [2.538000e+42, -9.41, 41490.0]) # Reaction 2303 reaction('peNt3O2 <=> C2C5H10 + HO2', [2.538000e+42, -9.41, 41490.0]) # Reaction 2304 reaction('peNt3O2 <=> t2C5H10 + HO2', [2.538000e+42, -9.41, 41490.0]) # Reaction 2305 reaction('peNt1O2 <=> peNt1O2H2j', [3.345000e+09, 1.0, 32500.0]) # (ROO + CyC sat 5 + 2Hs alk) # Reaction 2306 reaction('peNt1O2 <=> peNt1O2H3j', [5.746000e+08, 1.0, 25000.0]) # (ROO + CyC sat 6 + 2Hs alk) # Reaction 2307 reaction('peNt1O2 <=> peNt1O2H4j', [9.872000e+07, 1.0, 22000.0]) # (ROO + CyC sat 7 + 2Hs alk) # Reaction 2308 reaction('peNt2O2 <=> peNt2O2H1j', [5.017000e+09, 1.0, 35500.0]) # (ROO + CyC sat 5 + 3Hp alk) # Reaction 2309 reaction('peNt2O2 <=> peNt2O2H3j', [3.345000e+09, 1.0, 32500.0]) # (ROO + CyC sat 5 + 2Hs alk) # Reaction 2310 reaction('peNt2O2 <=> peNt2O2H4j', [5.746000e+08, 1.0, 25000.0]) # (ROO + CyC sat 6 + 2Hs alk) # Reaction 2311 reaction('peNt2O2 <=> peNt2O2H5j', [1.481000e+08, 1.0, 25000.0]) # (ROO + CyC sat 7 + 3Hp alk) # Reaction 2312 reaction('peNt3O2 <=> peNt3O2H2j', [1.149000e+09, 1.0, 32500.0]) # (ROO + CyC sat 5 + 4Hs alk) # Reaction 2313 reaction('peNt3O2 <=> peNt3O2H1j', [2.962000e+08, 1.0, 28000.0]) # (ROO + CyC sat 6 + 6Hp alk) # Reaction 2314 reaction('peNt1O2H2j + O2 <=> peNt1O2H2O2', [1.800000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (2ks) # Reaction 2315 reaction('peNt1O2H3j + O2 <=> peNt1O2H3O2', [1.800000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (2ks) # Reaction 2316 reaction('peNt1O2H4j + O2 <=> peNt1O2H4O2', [1.700000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (kp+ks) # Reaction 2317 reaction('peNt2O2H1j + O2 <=> peNt2O2H1O2', [1.500000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (kt) # Reaction 2318 reaction('peNt2O2H3j + O2 <=> peNt2O2H3O2', [1.050000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks+kt) # Reaction 2319 reaction('peNt2O2H4j + O2 <=> peNt2O2H4O2', [1.800000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (2ks) # Reaction 2320 reaction('peNt2O2H5j + O2 <=> peNt2O2H5O2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 2321 reaction('peNt3O2H1j + O2 <=> peNt3O2H1O2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 2322 reaction('peNt3O2H2j + O2 <=> peNt3O2H2O2', [9.500000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (kp+kt) # Reaction 2323 reaction('peNt1O2H2O2 <=> peNt2O2H1*O + OH', [3.345000e+09, 1.0, 30500.0]) # (ROO + CyC sat 5 + 2Hs alk - 2kCal/O) # Reaction 2324 reaction('peNt1O2H3O2 <=> peNt3O2H1*O + OH', [5.746000e+08, 1.0, 23000.0]) # (ROO + CyC sat 6 + 2Hs alk - 2kCal/O) # Reaction 2325 reaction('peNt1O2H4O2 <=> peNt4O2H1*O + OH', [9.872000e+07, 1.0, 20000.0]) # (ROO + CyC sat 7 + 2Hs alk - 2kCal/O) # Reaction 2326 reaction('peNt2O2H1O2 <=> peNt1O2H2*O + OH', [1.672000e+09, 1.0, 27500.0]) # (ROO + CyC sat 5 + 1Ht alk - 2kCal/O) # Reaction 2327 reaction('peNt2O2H3O2 <=> peNt3O2H2*O + OH', [1.672000e+09, 1.0, 27500.0]) # (ROO + CyC sat 5 + 1Ht alk - 2kCal/O) # Reaction 2328 reaction('peNt2O2H4O2 <=> peNt4O2H2*O + OH', [2.873000e+08, 1.0, 20000.0]) # (ROO + CyC sat 6 + 1Ht alk - 2kCal/O) # Reaction 2329 reaction('peNt2O2H5O2 <=> peNt5O2H2*O + OH', [4.936000e+07, 1.0, 17000.0]) # (ROO + CyC sat 7 + 1Ht alk - 2kCal/O) # Reaction 2330 reaction('peNt3O2H1O2 <=> peNt1O2H3*O + OH', [2.873000e+08, 1.0, 20000.0]) # (ROO + CyC sat 6 + 1Ht alk - 2kCal/O) # Reaction 2331 reaction('peNt3O2H2O2 <=> peNt2O2H3*O + OH', [1.672000e+09, 1.0, 27500.0]) # (ROO + CyC sat 5 + 1Ht alk - 2kCal/O) # Reaction 2332 reaction('peNt2O2H1*O => HCO + NC3H7CHO + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2333 reaction('peNt3O2H1*O => CH2CHO + C2H5CHO + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2334 reaction('peNt4O2H1*O => pC2H4CHO + CH3CHO + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2335 reaction('peNt1O2H2*O => NC3H7CO + CH2O + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2336 reaction('peNt3O2H2*O => CH3CO + C2H5CHO + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2337 reaction('peNt4O2H2*O => CH3COCH2 + CH3CHO + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2338 reaction('peNt5O2H2*O => CH2O + aCetOCH2 + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2339 reaction('peNt1O2H3*O => C2H5COCH2 + CH2O + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2340 reaction('peNt2O2H3*O => C2H5CO + CH3CHO + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2341 reaction('peNt2O2H5j => peNtCy4O1 + OH', [5.130000e+10, 0.0, 14800.0]) # Wijaya et al., J. PHys. CHem. A, 107 (2003) 4908-4920 (CyCle 5+Cp) # Reaction 2342 reaction('peNt1O2H4j => peNtCy4O1 + OH', [3.630000e+10, 0.0, 13000.0]) # Wijaya et al., J. PHys. CHem. A, 107 (2003) 4908-4920 (CyCle 5+Cs) # Reaction 2343 reaction('peNt3O2H1j => peNtCy3O1 + OH', [4.467000e+11, 0.0, 21900.0]) # Wijaya et al., J. PHys. CHem. A, 107 (2003) 4908-4920 (CyCle 4+Cp) # Reaction 2344 reaction('peNt2O2H4j => peNtCy4O2 + OH', [2.042000e+11, 0.0, 19500.0]) # Wijaya et al., J. PHys. CHem. A, 107 (2003) 4908-4920 (CyCle 4+Cs) # Reaction 2345 reaction('peNtCy4O1 + H => CH2CHO + C3H6 + H2', [9.600000e+08, 1.5, 2785.0]) # 25 dbr, see sHee # Reaction 2346 reaction('peNtCy4O1 + H => CH3COCH2 + C2H4 + H2', [4.800000e+08, 1.5, 2005.0]) # 25 dbr, see sHee # Reaction 2347 reaction('peNtCy4O1 + OH => CH2CHO + C3H6 + H2O', [4.800000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 2348 reaction('peNtCy4O1 + OH => CH3COCH2 + C2H4 + H2O', [2.400000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 2349 reaction('peNtCy4O1 + HO2 => CH2CHO + C3H6 + H2O2', [8.000000e+12, 0.0, 14400.0]) # 25 my evaNs-pO # Reaction 2350 reaction('peNtCy4O1 + HO2 => CH3COCH2 + C2H4 + H2O2', [4.000000e+12, 0.0, 13260.0]) # 25 my evaNs-pO # Reaction 2351 reaction('peNtCy4O2 + H => CH3CO + C3H6 + H2', [4.800000e+08, 1.5, 2005.0]) # 25 dbr, see sHee # Reaction 2352 reaction('peNtCy4O2 + OH => CH3CO + C3H6 + H2O', [2.400000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 2353 reaction('peNtCy4O2 + HO2 => CH3CO + C3H6 + H2O2', [4.000000e+12, 0.0, 13260.0]) # 25 my evaNs-pO # Reaction 2354 reaction('peNtCy3O1 + H => HCO + C4H8-1 + H2', [9.600000e+08, 1.5, 2785.0]) # 25 dbr, see sHee # Reaction 2355 reaction('peNtCy3O1 + H => C2H5CO + C2H4 + H2', [4.800000e+08, 1.5, 2005.0]) # 25 dbr, see sHee # Reaction 2356 reaction('peNtCy3O1 + OH => HCO + C4H8-1 + H2O', [4.800000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 2357 reaction('peNtCy3O1 + OH => C2H5CO + C2H4 + H2O', [2.400000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 2358 reaction('peNtCy3O1 + HO2 => HCO + C4H8-1 + H2O2', [8.000000e+12, 0.0, 14400.0]) # 25 my evaNs-pO # Reaction 2359 reaction('peNtCy3O1 + HO2 => C2H5CO + C2H4 + H2O2', [4.000000e+12, 0.0, 13260.0]) # 25 my evaNs-pO # Reaction 2360 reaction('C5H10-1 + HO2 <=> peNt1O2H2j', [2.470000e+04, 2.13, 12160.0]) # CHeN et al., J.PHys.CHem.A, 104 (2000) 4997-5012 # Reaction 2361 reaction('C5H10-1 + HO2 <=> peNt2O2H1j', [7.740000e+03, 2.29, 11080.0]) # CHeN et al., J.PHys.CHem.A, 104 (2000) 4997-5012 # Reaction 2362 reaction('C2C5H10 + HO2 <=> peNt2O2H3j', [7.740000e+03, 2.29, 11080.0]) # CHeN et al., J.PHys.CHem.A, 104 (2000) 4997-5012 # Reaction 2363 reaction('C2C5H10 + HO2 <=> peNt3O2H2j', [7.740000e+03, 2.29, 11080.0]) # CHeN et al., J.PHys.CHem.A, 104 (2000) 4997-5012 # Reaction 2364 reaction('t2C5H10 + HO2 <=> peNt2O2H3j', [7.740000e+03, 2.29, 11080.0]) # CHeN et al., J.PHys.CHem.A, 104 (2000) 4997-5012 # Reaction 2365 reaction('t2C5H10 + HO2 <=> peNt3O2H2j', [7.740000e+03, 2.29, 11080.0]) # CHeN et al., J.PHys.CHem.A, 104 (2000) 4997-5012 # Reaction 2366 reaction('peNt1O2H3j => C4H8-1 + CH2O + OH', [2.000000e+13, 0.0, 28700.0]) # Reaction 2367 reaction('peNt1O2H4j => C3H6 + C2H4O2H', [2.000000e+13, 0.0, 28700.0]) # Reaction 2368 reaction('peNt2O2H4j => C3H6 + CH3CHO + OH', [2.000000e+13, 0.0, 28700.0]) # Reaction 2369 reaction('peNt2O2H5j => C2H4 + prOOH2-1', [2.000000e+13, 0.0, 28700.0]) # Reaction 2370 reaction('peNt3O2H1j => C2H4 + C2H5CHO + OH', [2.000000e+13, 0.0, 28700.0]) # Reaction 2371 reaction('peNt1O2 + C5H11-1 <=> peNt1O + peNt1O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2372 reaction('peNt1O2 + C5H11-2 <=> peNt1O + peNt2O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2373 reaction('peNt1O2 + C5H11-3 <=> peNt1O + peNt3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2374 reaction('peNt2O2 + C5H11-1 <=> peNt2O + peNt1O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2375 reaction('peNt2O2 + C5H11-2 <=> peNt2O + peNt2O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2376 reaction('peNt2O2 + C5H11-3 <=> peNt2O + peNt3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2377 reaction('peNt3O2 + C5H11-1 <=> peNt3O + peNt1O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2378 reaction('peNt3O2 + C5H11-2 <=> peNt3O + peNt2O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2379 reaction('peNt3O2 + C5H11-3 <=> peNt3O + peNt3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2380 reaction('C5H11-1 + HO2 <=> peNt1O + OH', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2381 reaction('C5H11-2 + HO2 <=> peNt2O + OH', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2382 reaction('C5H11-3 + HO2 <=> peNt3O + OH', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2383 reaction('peNt1O2 + CH3 <=> peNt1O + CH3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2384 reaction('peNt2O2 + CH3 <=> peNt2O + CH3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2385 reaction('peNt3O2 + CH3 <=> peNt3O + CH3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2386 reaction('C5H11-1 + CH3O2 <=> peNt1O + CH3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2387 reaction('C5H11-2 + CH3O2 <=> peNt2O + CH3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2388 reaction('C5H11-3 + CH3O2 <=> peNt3O + CH3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2389 reaction('peNt1O2 + H2O2 <=> peNt1O2H + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 2390 reaction('peNt1O2 + HO2 <=> peNt1O2H + O2', [2.113000e+10, 0.0, -3640.0]) # ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 2391 reaction('peNt1O2 + HO2 => peNt1O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2392 reaction('peNt1O2 + CH3O2 => peNt1O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2393 reaction('peNt1O2 + peNt1O2 => peNt1O + peNt1O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2394 reaction('peNt1O2H <=> peNt1O + OH', [1.500000e+16, 0.0, 42500.0]) # 17 aNC7, primARy s # Reaction 2395 reaction('peNt1O <=> CH2O + pC4H9', [2.000000e+13, 0.0, 20000.0]) # Reaction 2396 reaction('peNt1O + O2 <=> NC4H9CHO + HO2', [8.430000e+09, 0.0, 220.0]) # BaulCH et al., (2001) # Reaction 2397 reaction('peNt2O2 + H2O2 <=> peNt2O2H + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 2398 reaction('peNt2O2 + HO2 <=> peNt2O2H + O2', [2.113000e+10, 0.0, -3640.0]) # ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 2399 reaction('peNt2O2 + HO2 => peNt2O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2400 reaction('peNt2O2 + CH3O2 => peNt2O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2401 reaction('peNt2O2 + peNt1O2 => peNt2O + peNt1O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2402 reaction('peNt2O2 + peNt2O2 => peNt2O + peNt2O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2403 reaction('peNt2O2H <=> peNt2O + OH', [9.450000e+15, 0.0, 41600.0]) # 17 aNC7, seCONdARy # Reaction 2404 reaction('peNt2O <=> CH3CHO + NC3H7', [2.000000e+13, 0.0, 20000.0]) # Reaction 2405 reaction('peNt3O2 + H2O2 <=> peNt3O2H + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 2406 reaction('peNt3O2 + HO2 <=> peNt3O2H + O2', [2.113000e+10, 0.0, -3640.0]) # ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 2407 reaction('peNt3O2 + HO2 => peNt3O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2408 reaction('peNt3O2 + CH3O2 => peNt3O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2409 reaction('peNt3O2 + peNt1O2 => peNt3O + peNt1O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2410 reaction('peNt3O2 + peNt2O2 => peNt3O + peNt2O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2411 reaction('peNt3O2 + peNt3O2 => peNt3O + peNt3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2412 reaction('peNt3O2H <=> peNt3O + OH', [9.450000e+15, 0.0, 41600.0]) # 17 aNC7, seCONdARy # Reaction 2413 reaction('peNt2O <=> C2H5CHO + C2H5', [2.000000e+13, 0.0, 20000.0]) # !!!!!!!!!!!!!!!!!!!!! # MetHylHexaNOate ! # !!!!!!!!!!!!!!!!!!!!! # Reaction 2414 reaction('aCetOCH2 <=> C2H5COCH2', [5.017000e+09, 1.0, 19800.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (CyC sat 5 + 3Hp) # Reaction 2415 reaction('aCetOCH2 + O2 <=> aCetOCH2O2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 2416 reaction('aCetOCH2O2 + HO2 <=> but4OOH2*O + O2', [2.113000e+10, 0.0, -3640.0]) # ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 2417 reaction('aCetOCH2O2 + H2O2 <=> but4OOH2*O + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 2418 reaction('aCetOCH2O2 + HO2 => aCetOCH2O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 16 aNC7; irreversi # Reaction 2419 reaction('aCetOCH2O2 + CH3O2 => aCetOCH2O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2420 reaction('aCetOCH2O <=> CH2O + CH3COCH2', [2.000000e+13, 0.0, 20000.0]) # Reaction 2421 reaction('aCetOCH2O + O2 <=> C4ald3OxO + HO2', [8.430000e+09, 0.0, 220.0]) # BaulCH et al., (2001) # Reaction 2422 reaction('C2H5COCH2 + O2 <=> C2H5COCH2O2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 2423 reaction('C2H5COCH2O2 + HO2 <=> but1OOH2*O + O2', [2.113000e+10, 0.0, -3640.0]) # ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 2424 reaction('C2H5COCH2O2 + H2O2 <=> but1OOH2*O + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 2425 reaction('C2H5COCH2O2 + HO2 => C2H5COCH2O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 16 aNC7; irreversi # Reaction 2426 reaction('C2H5COCH2O2 + CH3O2 => C2H5COCH2O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2427 reaction('C2H5COCH2O <=> CH2O + C2H5CO', [2.000000e+13, 0.0, 20000.0]) # Reaction 2428 reaction('C2H5COCH2O + O2 <=> C4ald2OxO + HO2', [8.430000e+09, 0.0, 220.0]) # BaulCH et al., (2001) # ******************* Sub-meCHaNism HexaNal ************************* # Reaction 2429 reaction('C5H11CHO + OH <=> C5H11CO + H2O', [2.690000e+10, 0.76, -340.0]) # 26 aNC7: aldeHydiC # Reaction 2430 reaction('C5H11CHO + H <=> C5H11CO + H2', [4.000000e+13, 0.0, 4200.0]) # 26 aNC7; aldeHydiC # Reaction 2431 reaction('C5H11CHO + O <=> C5H11CO + OH', [5.000000e+12, 0.0, 1790.0]) # 26 aNC7; aldeHydiC # Reaction 2432 reaction('C5H11CHO + HO2 <=> C5H11CO + H2O2', [2.800000e+12, 0.0, 13600.0]) # 26 aNC7: aldeHydiC # Reaction 2433 reaction('C5H11CHO + CH3 <=> C5H11CO + CH4', [1.700000e+12, 0.0, 8440.0]) # 26 aNC7; aldeHydiC # Reaction 2434 reaction('C5H11CHO + CH3O <=> C5H11CO + CH3OH', [1.150000e+11, 0.0, 1280.0]) # 26 aNC7; aldeHydiC # Reaction 2435 reaction('C5H11CHO + CH3O2 <=> C5H11CO + CH3O2H', [1.000000e+12, 0.0, 9500.0]) # 26 aNC7; aldeHydiC # Reaction 2436 reaction('C5H11CHO + OH <=> C5H10CHO-6 + H2O', [5.270000e+09, 0.97, 1586.0]) # as NC3H7CHO # Reaction 2437 reaction('C5H11CHO + OH <=> C5H10CHO-5 + H2O', [4.670000e+07, 1.61, -35.0]) # as NC3H7CHO # Reaction 2438 reaction('C5H11CHO + OH <=> C5H10CHO-4 + H2O', [4.670000e+07, 1.61, -35.0]) # as NC3H7CHO # Reaction 2439 reaction('C5H11CHO + OH <=> C5H10CHO-3 + H2O', [4.670000e+07, 1.61, -35.0]) # as NC3H7CHO # Reaction 2440 reaction('C5H11CHO + OH <=> C5H10CHO-2 + H2O', [2.700000e+09, 1.0, -149.0]) # as NC3H7CHO # Reaction 2441 reaction('C5H11CHO + HO2 <=> C5H10CHO-6 + H2O2', [9.030000e-01, 3.65, 7153.0]) # as NC3H7CHO # Reaction 2442 reaction('C5H11CHO + HO2 <=> C5H10CHO-5 + H2O2', [1.475000e+04, 2.6, 13910.0]) # as NC3H7CHO # Reaction 2443 reaction('C5H11CHO + HO2 <=> C5H10CHO-4 + H2O2', [1.475000e+04, 2.6, 13910.0]) # as NC3H7CHO # Reaction 2444 reaction('C5H11CHO + HO2 <=> C5H10CHO-3 + H2O2', [1.475000e+04, 2.6, 13910.0]) # as NC3H7CHO # Reaction 2445 reaction('C5H11CHO + HO2 <=> C5H10CHO-2 + H2O2', [3.610000e+03, 2.55, 10530.0]) # as NC3H7CHO # Reaction 2446 reaction('C5H11CHO + CH3O2 <=> C5H10CHO-6 + CH3O2H', [6.030000e+12, 0.0, 19380.0]) # as NC3H7CHO # Reaction 2447 reaction('C5H11CHO + CH3O2 <=> C5H10CHO-5 + CH3O2H', [9.630000e+03, 2.6, 13910.0]) # as NC3H7CHO # Reaction 2448 reaction('C5H11CHO + CH3O2 <=> C5H10CHO-4 + CH3O2H', [9.630000e+03, 2.6, 13910.0]) # as NC3H7CHO # Reaction 2449 reaction('C5H11CHO + CH3O2 <=> C5H10CHO-3 + CH3O2H', [9.630000e+03, 2.6, 13910.0]) # as NC3H7CHO # Reaction 2450 reaction('C5H11CHO + CH3O2 <=> C5H10CHO-2 + CH3O2H', [9.630000e+03, 2.6, 11510.0]) # as NC3H7CHO # Reaction 2451 reaction('C5H11CO => C5H11-1 + CO', [1.834000e+15, -0.73, 12910.0]) # Glaude et al., DMC C2H5CO # Reaction 2452 reaction('C5H10CHO-2 <=> C2H3CHO + NC3H7', [7.400000e+11, 0.0, 21970.0]) # as C3H6CHO-4 # Reaction 2453 reaction('C5H10CHO-3 <=> C5H10-1 + HCO', [8.249000e+12, -0.18, 21900.0]) # as C3H6CHO-3 # Reaction 2454 reaction('C5H10CHO-3 <=> C2H5 + aC3H5CHO', [2.000000e+13, 0.0, 28700.0]) # C-C # Reaction 2455 reaction('C5H10CHO-4 <=> C4H8-1 + CH2CHO', [7.400000e+11, 0.0, 21970.0]) # as C3H6CHO-4 # Reaction 2456 reaction('C5H10CHO-5 <=> C3H6 + pC2H4CHO', [7.400000e+11, 0.0, 21970.0]) # as C3H6CHO-4 # Reaction 2457 reaction('C5H10CHO-6 <=> C2H4 + C3H6CHO-4', [7.400000e+11, 0.0, 21970.0]) # as C3H6CHO-4 # Reaction 2458 reaction('C5H9CO => C5H915 + CO', [1.834000e+15, -0.73, 12910.0]) # Glaude et al., DMC C2H5CO # ******************* Sub-meCHaNism N-HexaNe ************************* # Reaction 2459 reaction('NC6H14 <=> C6H13-1 + H', [1.580000e+16, 0.0, 97970.0]) # as N-C4H9 DeaN et al., J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 2460 reaction('NC6H14 <=> C6H13-2 + H', [1.000000e+16, 0.0, 94990.0]) # as s-C4H9 DeaN et al., J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 2461 reaction('NC6H14 <=> C6H13-3 + H', [1.000000e+16, 0.0, 94990.0]) # as s-C4H9 DeaN et al., J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 2462 reaction('NC6H14 <=> CH3 + C5H11-1', [1.000000e+17, 0.0, 84650.0]) # asC4H10 DeaN, J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 2463 reaction('NC6H14 <=> C2H5 + pC4H9', [1.580000e+17, 0.0, 80280.0]) # asC4H10 DeaN, J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 2464 reaction('NC6H14 <=> NC3H7 + NC3H7', [7.900000e+16, 0.0, 80280.0]) # asC4H10 DeaN, J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 2465 reaction('NC6H14 + O2 <=> C6H13-1 + HO2', [3.970000e+13, 0.0, 50870.0]) # TsaNg et al., J. PHys. CHem. Ref. Data 17 (1988) 887- # Reaction 2466 reaction('NC6H14 + O2 <=> C6H13-2 + HO2', [7.940000e+13, 0.0, 47690.0]) # TsaNg et al., J. PHys. CHem. Ref. Data 17 (1988) 887- # Reaction 2467 reaction('NC6H14 + O2 <=> C6H13-3 + HO2', [7.940000e+13, 0.0, 47690.0]) # TsaNg et al., J. PHys. CHem. Ref. Data 17 (1988) 887- # Reaction 2468 reaction('NC6H14 + H <=> C6H13-1 + H2', [1.880000e+05, 2.75, 6280.0]) # 2 aNC7, primARy f # Reaction 2469 reaction('NC6H14 + H <=> C6H13-2 + H2', [2.600000e+06, 2.4, 4471.0]) # 2 aNC7, seCONdARy # Reaction 2470 reaction('NC6H14 + H <=> C6H13-3 + H2', [2.600000e+06, 2.4, 4471.0]) # 2 aNC7, seCONdARy # Reaction 2471 reaction('NC6H14 + O <=> C6H13-1 + OH', [1.930000e+05, 2.68, 3716.0]) # 2 aNC7, primARy f # Reaction 2472 reaction('NC6H14 + O <=> C6H13-2 + OH', [9.540000e+04, 2.71, 2106.0]) # 2 aNC7, seCONdARy # Reaction 2473 reaction('NC6H14 + O <=> C6H13-3 + OH', [9.540000e+04, 2.71, 2106.0]) # 2 aNC7, seCONdARy # Reaction 2474 reaction('NC6H14 + OH <=> C6H13-1 + H2O', [1.050000e+10, 0.97, 1590.0]) # 2 rNC7, primARy; # Reaction 2475 reaction('NC6H14 + OH <=> C6H13-2 + H2O', [9.360000e+07, 1.61, -35.0]) # 2 rNC7, seCONdARy # Reaction 2476 reaction('NC6H14 + OH <=> C6H13-3 + H2O', [9.360000e+07, 1.61, -35.0]) # 2 rNC7, seCONdARy # Reaction 2477 reaction('NC6H14 + HO2 <=> C6H13-1 + H2O2', [1.680000e+13, 0.0, 20440.0]) # 2 aNC7, primARy f # Reaction 2478 reaction('NC6H14 + HO2 <=> C6H13-2 + H2O2', [1.120000e+13, 0.0, 17690.0]) # 2 aNC7, seCONdARy # Reaction 2479 reaction('NC6H14 + HO2 <=> C6H13-3 + H2O2', [1.120000e+13, 0.0, 17690.0]) # 2 aNC7, seCONdARy # Reaction 2480 reaction('NC6H14 + HCO <=> C6H13-1 + CH2O', [2.040000e+05, 2.5, 18500.0]) # ST # Reaction 2481 reaction('NC6H14 + HCO <=> C6H13-2 + CH2O', [2.160000e+07, 1.9, 17000.0]) # ST # Reaction 2482 reaction('NC6H14 + HCO <=> C6H13-3 + CH2O', [2.160000e+07, 1.9, 17000.0]) # ST # Reaction 2483 reaction('NC6H14 + CH3 <=> C6H13-1 + CH4', [9.040000e-01, 3.65, 7154.0]) # 2 aNC7, primARy f # Reaction 2484 reaction('NC6H14 + CH3 <=> C6H13-2 + CH4', [5.410000e+04, 2.26, 7287.0]) # 2 aNC7, seCONdARy # Reaction 2485 reaction('NC6H14 + CH3 <=> C6H13-3 + CH4', [5.410000e+04, 2.26, 7287.0]) # 2 aNC7, seCONdARy # Reaction 2486 reaction('NC6H14 + CH3O <=> C6H13-1 + CH3OH', [3.162000e+11, 0.0, 7000.0]) # 2 rNC7, primARy; # Reaction 2487 reaction('NC6H14 + CH3O <=> C6H13-2 + CH3OH', [2.190000e+11, 0.0, 5000.0]) # 2 aNC7, seCONdARy # Reaction 2488 reaction('NC6H14 + CH3O <=> C6H13-3 + CH3OH', [2.190000e+11, 0.0, 5000.0]) # 2 aNC7, seCONdARy # Reaction 2489 reaction('NC6H14 + CH3O2 <=> C6H13-1 + CH3O2H', [1.680000e+13, 0.0, 20440.0]) # 2 COrreCted tO ag # Reaction 2490 reaction('NC6H14 + CH3O2 <=> C6H13-2 + CH3O2H', [1.120000e+13, 0.0, 17690.0]) # 2 COrreCted tO ag # Reaction 2491 reaction('NC6H14 + CH3O2 <=> C6H13-3 + CH3O2H', [1.120000e+13, 0.0, 17690.0]) # 2 COrreCted tO ag # Reaction 2492 reaction('NC6H14 + C2H3 <=> C6H13-1 + C2H4', [1.020000e+12, 0.0, 18000.0]) # 2 rNC7, primARy; # Reaction 2493 reaction('NC6H14 + C2H3 <=> C6H13-2 + C2H4', [8.000000e+11, 0.0, 16800.0]) # 2 rNC7, seCONdARy # Reaction 2494 reaction('NC6H14 + C2H3 <=> C6H13-3 + C2H4', [8.000000e+11, 0.0, 16800.0]) # 2 rNC7, seCONdARy # Reaction 2495 reaction('NC6H14 + C2H5 <=> C6H13-1 + C2H6', [1.020000e+11, 0.0, 13400.0]) # 2 rNC7, primARy; # Reaction 2496 reaction('NC6H14 + C2H5 <=> C6H13-2 + C2H6', [1.000000e+11, 0.0, 10400.0]) # 2 rNC7, seCONdARy # Reaction 2497 reaction('NC6H14 + C2H5 <=> C6H13-3 + C2H6', [1.000000e+11, 0.0, 10400.0]) # 2 rNC7, seCONdARy # Reaction 2498 reaction('NC6H14 + C3H5-a <=> C6H13-1 + C3H6', [2.400000e+02, 3.3, 19840.0]) # ST # Reaction 2499 reaction('NC6H14 + C3H5-a <=> C6H13-2 + C3H6', [1.600000e+02, 3.3, 18170.0]) # ST # Reaction 2500 reaction('NC6H14 + C3H5-a <=> C6H13-3 + C3H6', [1.600000e+02, 3.3, 18170.0]) # ST # Reaction 2501 reaction('C6H13-1 <=> C6H13-2', [2.291000e+01, 2.82, 10760.0]) # TsaNg et al., PrOC.COmbust.INst, 32 (2009) 131-138 (CyC sat 6 + 2Hs alk) # Reaction 2502 reaction('C6H13-1 <=> C6H13-3', [5.129000e+00, 3.23, 16850.0]) # TsaNg et al., PrOC.COmbust.INst, 32 (2009) 131-138 (CyC sat 5 + 2Hs alk) # Reaction 2503 reaction('C6H13-2 + O2 => CH3CHO + C4H8-1 + OH', [2.100000e+11, 0.0, 6858.0]) # (=C2H5+O2) # Reaction 2504 reaction('C6H13-2 + HO2 => CH3CHO + pC4H9 + OH', [1.000000e+13, 0.0, 0.0]) # (ESTIMEE) # Reaction 2505 reaction('C6H13-2 + OH <=> C6H12-1 + H2O', [3.645000e+13, 0.0, 0.0]) # (=BC7H15+OH) # Reaction 2506 reaction('C6H13-2 + O <=> CH3CHO + pC4H9', [1.610000e+13, 0.0, 0.0]) # (=C6H13-1+O) # Reaction 2507 reaction('C6H13-2 <=> C3H6 + NC3H7', [2.000000e+13, 0.0, 28700.0]) # (03/07/2000 NaNCy) # Reaction 2508 reaction('C6H13-2 <=> C6H12-1 + H', [1.000000e+13, 0.0, 39000.0]) # ST # Reaction 2509 reaction('C6H13-2 + O2 <=> C6H12-1 + HO2', [6.900000e+11, 0.0, 5000.0]) # BattiN-LeClerC, PrOg ENergy COmbust SCi, 34 (2008) 440-498 # Reaction 2510 reaction('C6H13-2 + O2 <=> C6H12-2 + HO2', [1.580000e+12, 0.0, 5000.0]) # BattiN-LeClerC, PrOg ENergy COmbust SCi, 34 (2008) 440-498 # Reaction 2511 reaction('C6H13-2 + CH3 <=> C6H12-1 + CH4', [1.000000e+12, 0.0, 0.0]) # (ALLARA 80) # Reaction 2512 reaction('C6H13-2 + C2H5 <=> C6H12-1 + C2H6', [1.000000e+12, 0.0, 0.0]) # (ALLARA 80) # Reaction 2513 reaction('C6H13-2 + C2H3 <=> C6H12-1 + C2H4', [1.000000e+12, 0.0, 0.0]) # (ALLARA 80) # Reaction 2514 reaction('C6H13-2 + C3H5-a <=> C6H12-1 + C3H6', [1.000000e+12, 0.0, 0.0]) # (ALLARA 80) # Reaction 2515 reaction('C6H13-3 <=> C5H10-1 + CH3', [2.000000e+13, 0.0, 31000.0]) # (03/07/2000 NaNCy) # Reaction 2516 reaction('C6H13-3 <=> C4H8-1 + C2H5', [6.000000e+13, 0.0, 29700.0]) # (03/07/2000 NaNCy) # Reaction 2517 reaction('C6H13-3 + O2 <=> C6H12-2 + HO2', [1.580000e+12, 0.0, 5000.0]) # BattiN-LeClerC, PrOg ENergy COmbust SCi, 34 (2008) 440-498 # Reaction 2518 reaction('C6H13-3 + O2 <=> C6H12-3 + HO2', [1.580000e+12, 0.0, 5000.0]) # BattiN-LeClerC, PrOg ENergy COmbust SCi, 34 (2008) 440-498 # Reaction 2519 reaction('C6H13-1 + O <=> C5H11-1 + CH2O', [1.610000e+13, 0.0, 0.0]) # (=C2H5+O) # Reaction 2520 reaction('C6H13-1 <=> C2H4 + pC4H9', [2.000000e+13, 0.0, 28700.0]) # (03/07/2000 NaNCy) # Reaction 2521 reaction('C6H13-1 + H <=> C6H12-1 + H2', [1.810000e+12, 0.0, 0.0]) # (=NC3H7+H/88TSA) # Reaction 2522 reaction('C6H13-1 <=> C6H12-1 + H', [1.500000e+13, 0.0, 38000.0]) # ST # Reaction 2523 reaction('C6H13-1 + O2 <=> C6H12-1 + HO2', [1.580000e+12, 0.0, 5000.0]) # BattiN-LeClerC, PrOg ENergy COmbust SCi, 34 (2008) 440-498 # Reaction 2524 reaction('C6H13-1 + OH <=> C6H12-1 + H2O', [2.430000e+13, 0.0, 0.0]) # (=AC7H15+OH) # Reaction 2525 reaction('C6H13-1 + CH3 <=> C6H12-1 + CH4', [1.000000e+12, 0.0, 0.0]) # (ALLARA 80) # Reaction 2526 reaction('C6H13-1 + C2H5 <=> C6H12-1 + C2H6', [1.000000e+12, 0.0, 0.0]) # (ALLARA 80) # Reaction 2527 reaction('C6H13-1 + C2H3 <=> C6H12-1 + C2H4', [1.000000e+12, 0.0, 0.0]) # (ALLARA 80) # Reaction 2528 reaction('C6H13-1 + C3H5-a <=> C6H12-1 + C3H6', [1.000000e+12, 0.0, 0.0]) # (ALLARA 80) # Sub meCHaNism Of 1-C6H12 # Reaction 2529 reaction('C6H12-1 <=> NC3H7 + C3H5-a', [1.000000e+16, 0.0, 70746.0]) # (86BRO/KiN) # Reaction 2530 reaction('C2H3 + pC4H9 <=> C6H12-1', [1.000000e+13, 0.0, 0.0]) # (30/06/2000) # Reaction 2531 reaction('C6H12-1 <=> C2H5 + C4H714', [7.900000e+16, 0.0, 80280.0]) # asC4H10 DeaN, J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 2532 reaction('C6H12-1 <=> CH3 + C5H915', [5.000000e+16, 0.0, 84650.0]) # asC4H10 DeaN, J.PHys.CHem. 89 (1985) 4600-4608 # Reaction 2533 reaction('C6H12-1 <=> C3H6 + C3H6', [4.000000e+12, 0.0, 57430.0]) # MOHammed (tsaNg) # Reaction 2534 reaction('C6H12-1 + O2 <=> C6H1116 + HO2', [3.970000e+13, 0.0, 50870.0]) # TsaNg et al., J. PHys. CHem. Ref. Data 17 (1988) 887- # Reaction 2535 reaction('C6H12-1 + O2 <=> C6H1115 + HO2', [3.970000e+13, 0.0, 47690.0]) # TsaNg et al., J. PHys. CHem. Ref. Data 17 (1988) 887- # Reaction 2536 reaction('C6H12-1 + O2 <=> C6H1114 + HO2', [3.970000e+13, 0.0, 47690.0]) # TsaNg et al., J. PHys. CHem. Ref. Data 17 (1988) 887- # Reaction 2537 reaction('C6H12-1 + O2 <=> C6H1113 + HO2', [7.000000e+11, 0.0, 34970.0]) # ST # Reaction 2538 reaction('C6H12-1 + H <=> C6H1116 + H2', [2.800000e+07, 2.0, 7700.0]) # MOHammed(EST/ C7H16) # Reaction 2539 reaction('C6H12-1 + H <=> C6H1115 + H2', [9.100000e+06, 0.0, 5000.0]) # MOHammed(EST/ C7H16) # Reaction 2540 reaction('C6H12-1 + H <=> C6H1114 + H2', [9.100000e+06, 0.0, 5000.0]) # MOHammed(EST/ C7H16) # Reaction 2541 reaction('C6H12-1 + H <=> C6H1113 + H2', [1.950000e+13, 0.0, 4445.0]) # (LOSER 89*3) # Reaction 2542 reaction('C6H12-1 + O <=> C6H1116 + OH', [4.150000e+02, 3.469, 3092.0]) # MOHammed(EST/ C7H16) # Reaction 2543 reaction('C6H12-1 + O <=> C6H1115 + OH', [2.250000e+03, 3.26, 1653.0]) # MOHammed(EST/ C7H16) # Reaction 2544 reaction('C6H12-1 + O <=> C6H1114 + OH', [2.250000e+03, 3.26, 1653.0]) # MOHammed(EST/ C7H16) # Reaction 2545 reaction('C6H12-1 + O <=> C6H1113 + OH', [4.000000e+13, 0.0, 4000.0]) # (WESTB.87) # Reaction 2546 reaction('C6H12-1 + OH <=> C6H1116 + H2O', [2.670000e+06, 2.0, 450.0]) # ST # Reaction 2547 reaction('C6H12-1 + OH <=> C6H1115 + H2O', [2.600000e+06, 2.0, -770.0]) # ST # Reaction 2548 reaction('C6H12-1 + OH <=> C6H1114 + H2O', [2.600000e+06, 2.0, -770.0]) # ST # Reaction 2549 reaction('C6H12-1 + OH <=> C6H1113 + H2O', [3.000000e+06, 2.0, -1520.0]) # ST # Reaction 2550 reaction('C6H12-1 + HO2 <=> C6H1116 + H2O2', [5.600000e+12, 0.0, 19400.0]) # MOHammed(EST/ C7H16) # Reaction 2551 reaction('C6H12-1 + HO2 <=> C6H1115 + H2O2', [4.000000e+11, 0.0, 15000.0]) # ST # Reaction 2552 reaction('C6H12-1 + HO2 <=> C6H1114 + H2O2', [4.000000e+11, 0.0, 15000.0]) # ST # Reaction 2553 reaction('C6H12-1 + HO2 <=> C6H1113 + H2O2', [6.400000e+03, 2.6, 12400.0]) # ST # Reaction 2554 reaction('C6H12-1 + CH3 <=> C6H1116 + CH4', [1.470000e+12, 0.0, 11722.0]) # MOHammed(EST/ C7H16) # Reaction 2555 reaction('C6H12-1 + CH3 <=> C6H1115 + CH4', [6.600000e+11, 0.0, 10120.0]) # MOHammed(EST/ C7H16) # Reaction 2556 reaction('C6H12-1 + CH3 <=> C6H1114 + CH4', [6.600000e+11, 0.0, 10120.0]) # MOHammed(EST/ C7H16) # Reaction 2557 reaction('C6H12-1 + CH3 <=> C6H1113 + CH4', [2.000000e+11, 0.0, 6800.0]) # (WESTB.87) # Reaction 2558 reaction('C6H12-1 + C2H3 <=> C6H1116 + C2H4', [2.940000e+12, 0.0, 11722.0]) # MOHammed(est C7H16) # Reaction 2559 reaction('C6H12-1 + C2H3 <=> C6H1115 + C2H4', [6.600000e+12, 0.0, 10120.0]) # MOHammed(est C7H16) # Reaction 2560 reaction('C6H12-1 + C2H3 <=> C6H1114 + C2H4', [6.600000e+12, 0.0, 10120.0]) # MOHammed(est C7H16) # Reaction 2561 reaction('C6H12-1 + C2H3 <=> C6H1113 + C2H4', [2.000000e+11, 0.0, 6800.0]) # (WESTB.87) # Reaction 2562 reaction('C6H12-2 + H <=> C6H1126 + H2', [2.800000e+07, 2.0, 7700.0]) # MOHammed(EST/ C7H16) # Reaction 2563 reaction('C6H12-2 + H <=> C6H1125 + H2', [9.100000e+06, 0.0, 5000.0]) # MOHammed(EST/ C7H16) # Reaction 2564 reaction('C6H12-2 + H <=> C6H1124 + H2', [1.950000e+13, 0.0, 4445.0]) # (LOSER 89*3) # Reaction 2565 reaction('C6H12-2 + H <=> C6H1113 + H2', [1.740000e+05, 2.5, 2510.0]) # Reaction 2566 reaction('C6H12-2 + O <=> C6H1126 + OH', [4.150000e+02, 3.469, 3092.0]) # MOHammed(EST/ C7H16) # Reaction 2567 reaction('C6H12-2 + O <=> C6H1125 + OH', [2.250000e+03, 3.26, 1653.0]) # MOHammed(EST/ C7H16) # Reaction 2568 reaction('C6H12-2 + O <=> C6H1124 + OH', [4.000000e+13, 0.0, 4000.0]) # (WESTB.87) # Reaction 2569 reaction('C6H12-2 + O <=> C6H1113 + OH', [1.740000e+11, 0.7, 5900.0]) # Reaction 2570 reaction('C6H12-2 + OH <=> C6H1126 + H2O', [2.670000e+06, 2.0, 450.0]) # ST # Reaction 2571 reaction('C6H12-2 + OH <=> C6H1125 + H2O', [2.600000e+06, 2.0, -770.0]) # ST # Reaction 2572 reaction('C6H12-2 + OH <=> C6H1124 + H2O', [3.000000e+06, 2.0, -1520.0]) # ST # Reaction 2573 reaction('C6H12-2 + OH <=> C6H1113 + H2O', [3.000000e+06, 2.0, -298.0]) # ST # Reaction 2574 reaction('C6H12-2 + HO2 <=> C6H1126 + H2O2', [5.600000e+12, 0.0, 19400.0]) # MOHammed(EST/ C7H16) # Reaction 2575 reaction('C6H12-2 + HO2 <=> C6H1125 + H2O2', [4.000000e+11, 0.0, 15000.0]) # ST # Reaction 2576 reaction('C6H12-2 + HO2 <=> C6H1124 + H2O2', [6.400000e+03, 2.6, 12400.0]) # ST # Reaction 2577 reaction('C6H12-2 + HO2 <=> C6H1113 + H2O2', [9.600000e+03, 2.6, 13900.0]) # ST # Reaction 2578 reaction('C6H12-2 + CH3 <=> C6H1126 + CH4', [1.470000e+12, 0.0, 11722.0]) # MOHammed(EST/ C7H16) # Reaction 2579 reaction('C6H12-2 + CH3 <=> C6H1125 + CH4', [6.600000e+11, 0.0, 10120.0]) # MOHammed(EST/ C7H16) # Reaction 2580 reaction('C6H12-2 + CH3 <=> C6H1124 + CH4', [2.000000e+11, 0.0, 6800.0]) # (WESTB.87) # Reaction 2581 reaction('C6H12-2 + CH3 <=> C6H1113 + CH4', [2.200000e+00, 3.5, 5670.0]) # ST # Reaction 2582 reaction('C6H12-3 + H <=> C6H1131 + H2', [5.600000e+07, 2.0, 7700.0]) # MOHammed(EST/ C7H16) # Reaction 2583 reaction('C6H12-3 + H <=> C6H1124 + H2', [3.900000e+13, 0.0, 4445.0]) # (LOSER 89*3) # Reaction 2584 reaction('C6H12-3 + O <=> C6H1131 + OH', [9.300000e+02, 3.469, 3092.0]) # MOHammed(EST/ C7H16) # Reaction 2585 reaction('C6H12-3 + O <=> C6H1124 + OH', [8.000000e+13, 0.0, 4000.0]) # (WESTB.87) # Reaction 2586 reaction('C6H12-3 + OH <=> C6H1131 + H2O', [5.340000e+06, 2.0, 450.0]) # ST # Reaction 2587 reaction('C6H12-3 + OH <=> C6H1124 + H2O', [6.000000e+06, 2.0, -1520.0]) # ST # Reaction 2588 reaction('C6H12-3 + HO2 <=> C6H1131 + H2O2', [1.120000e+13, 0.0, 19400.0]) # MOHammed(EST/ C7H16) # Reaction 2589 reaction('C6H12-3 + HO2 <=> C6H1124 + H2O2', [1.280000e+04, 2.6, 12400.0]) # ST # Reaction 2590 reaction('C6H12-3 + CH3 <=> C6H1131 + CH4', [2.940000e+12, 0.0, 11722.0]) # MOHammed(EST/ C7H16) # Reaction 2591 reaction('C6H12-3 + CH3 <=> C6H1124 + CH4', [4.000000e+11, 0.0, 6800.0]) # (WESTB.87) # Reaction 2592 reaction('C6H1113 + H <=> C6H12-1', [1.000000e+13, 0.0, 0.0]) # (RTi) # Reaction 2593 reaction('C6H12-1 + NC3H7 <=> C6H1113 + C3H8', [1.000000e+11, 0.0, 8300.0]) # (est C4H8+C2H5) # Reaction 2594 reaction('iC3H7 + C6H12-1 <=> C3H8 + C6H1113', [2.000000e+11, 0.0, 6800.0]) # (=C6H12-1+CH3) # Reaction 2595 reaction('C6H12-1 + OH <=> C5H11-1 + CH2O', [1.370000e+12, 0.0, -1040.0]) # Heyberger et al., COmbust Flame, 126 (2001) 1780-1802 # Reaction 2596 reaction('C6H12-1 + OH <=> NC4H9CHO + CH3', [1.370000e+12, 0.0, -1040.0]) # Heyberger et al., COmbust Flame, 126 (2001) 1780-1802 # Reaction 2597 reaction('C6H12-2 + OH <=> pC4H9 + CH3CHO', [1.370000e+12, 0.0, -1040.0]) # Heyberger et al., COmbust Flame, 126 (2001) 1780-1802 # Reaction 2598 reaction('C6H12-2 + OH <=> NC3H7CHO + C2H5', [1.370000e+12, 0.0, -1040.0]) # Heyberger et al., COmbust Flame, 126 (2001) 1780-1802 # Reaction 2599 reaction('C6H12-3 + OH <=> C2H5CHO + NC3H7', [2.740000e+12, 0.0, -1040.0]) # Heyberger et al., COmbust Flame, 126 (2001) 1780-1802 # Reaction 2600 reaction('C6H1113 <=> C6H1116', [5.017000e+09, 1.0, 29800.0]) # (X + CyC sat 5 + 3Hp alk) # Reaction 2601 reaction('C6H1124 <=> C6H1113', [8.619000e+08, 1.0, 23900.0]) # (X + CyC iNsat 5 + 3Hp all) # Reaction 2602 reaction('C6H1114 <=> C6H1116', [8.619000e+08, 1.0, 39500.0]) # (R + CyC sat 4 + 3Hp alk) # Reaction 2603 reaction('C6H1131 <=> C6H1124', [3.345000e+09, 1.0, 7900.0]) # (R + CyC iNsat 6 + 2Hs all) # Reaction 2604 reaction('C6H1125 <=> C6H1113', [5.017000e+09, 1.0, 9400.0]) # (R + CyC iNsat 6 + 3Hp all) # Reaction 2605 reaction('C6H1126 <=> C6H1113', [8.619000e+08, 1.0, 13400.0]) # (R + CyC iNsat 7 + 3Hp all) # Reaction 2606 reaction('C6H1114 + O2 <=> C6H1013 + HO2', [1.580000e+12, 0.0, 15200.0]) # BattiN-LeClerC, PrOg ENergy COmbust SCi, 34 (2008) 440-498 # Reaction 2607 reaction('C6H1113 <=> C2H5 + C4H6', [1.300000e+13, 0.0, 35900.0]) # ST # Reaction 2608 reaction('C6H1114 <=> C2H3 + C4H8-1', [2.000000e+13, 0.0, 35500.0]) # ST # Reaction 2609 reaction('C6H1114 <=> CH3 + C5H814', [2.000000e+13, 0.0, 31000.0]) # ST # Reaction 2610 reaction('C6H1115 <=> C3H5-a + C3H6', [3.300000e+13, 0.0, 22500.0]) # ST # Reaction 2611 reaction('C6H1116 <=> C2H4 + C4H714', [2.000000e+13, 0.0, 28700.0]) # ST ajOut # Reaction 2612 reaction('C6H1126 <=> C2H4 + C4H713', [3.300000e+13, 0.0, 22500.0]) # ST ajOut # Reaction 2613 reaction('C6H1125 <=> C3H6 + C3H5-s', [2.000000e+13, 0.0, 35500.0]) # ST ajOut # Reaction 2614 reaction('C6H1124 <=> CH3 + C5H813', [1.000000e+13, 0.0, 38200.0]) # ST ajOut # Reaction 2615 reaction('C6H1131 <=> C2H4 + C4H711', [2.000000e+13, 0.0, 35500.0]) # ST ajOut # Reaction 2616 reaction('C6H1113 + O2 <=> CH2O + C4H8CHO-2', [1.700000e+09, 1.0, 26400.0]) # BattiN-LeClerC, PrOg.ENer.COmbust.SCi. 34 (2008) 440-498 # Reaction 2617 reaction('C6H1113 + O2 <=> CH2CHO + NC3H7CHO', [1.700000e+09, 1.0, 26400.0]) # BattiN-LeClerC, PrOg.ENer.COmbust.SCi. 34 (2008) 440-498 # Reaction 2618 reaction('C6H1113 + HO2 => C2H3CHO + NC3H7 + OH', [1.000000e+12, 0.0, 8000.0]) # (07/09/2000) # Reaction 2619 reaction('C6H1113 + O <=> C2H3CHO + NC3H7', [2.000000e+14, 0.0, 0.0]) # (MARiNOV 96) # Reaction 2620 reaction('C6H1013 <=> C2H2 + C4H8-1', [1.000000e+14, 0.0, 75000.0]) # MOHammed(10*93HiD/HiG C4H6) # Reaction 2621 reaction('C6H1013 + O2 <=> C2H3CHO + C2H5CHO', [2.000000e+08, 1.5, 30200.0]) # (EST/C2H2+O2) # Reaction 2622 reaction('C6H1013 + OH <=> C2H5CHO + C3H5-a', [6.000000e+12, 0.0, -393.0]) # (EST/C4H6+OH) # Reaction 2623 reaction('C6H1013 + OH <=> NC3H7 + C2H3CHO', [6.000000e+12, 0.0, -393.0]) # (EST/C4H6+OH) # Reaction 2624 reaction('C6H1013 + OH <=> CH2O + C5H913', [6.000000e+12, 0.0, -393.0]) # (EST/C4H6+OH) # Reaction 2625 reaction('C6H1013 + O <=> C2H3CHO + C3H6', [4.500000e+08, 1.45, -858.0]) # (EST/C4H6+O) # Reaction 2626 reaction('C6H1013 + O <=> CH2O + C5H813', [4.500000e+08, 1.45, -858.0]) # (EST/C4H6+O) # Reaction 2627 reaction('C6H1013 + H <=> C4H6 + C2H5', [3.350000e+08, 1.5, 2000.0]) # (MARiNOV 96) # ****************************** # LOw-temperature # Reaction 2628 reaction('NC6H14 + Hex1O2 <=> C6H13-1 + Hex1O2H', [5.600000e+12, 0.0, 20440.0]) # 2 New reaCtiON pe # Reaction 2629 reaction('NC6H14 + Hex1O2 <=> C6H13-2 + Hex1O2H', [3.734000e+12, 0.0, 17690.0]) # 2 New reaCtiON pe # Reaction 2630 reaction('NC6H14 + Hex1O2 <=> C6H13-3 + Hex1O2H', [3.734000e+12, 0.0, 17690.0]) # 2 New reaCtiON pe # Reaction 2631 reaction('NC6H14 + Hex2O2 <=> C6H13-1 + Hex2O2H', [5.600000e+12, 0.0, 20440.0]) # 2 New reaCtiON pe # Reaction 2632 reaction('NC6H14 + Hex2O2 <=> C6H13-2 + Hex2O2H', [3.734000e+12, 0.0, 17690.0]) # 2 New reaCtiON pe # Reaction 2633 reaction('NC6H14 + Hex2O2 <=> C6H13-3 + Hex2O2H', [3.734000e+12, 0.0, 17690.0]) # 2 New reaCtiON pe # Reaction 2634 reaction('NC6H14 + Hex3O2 <=> C6H13-1 + Hex3O2H', [5.600000e+12, 0.0, 20440.0]) # 2 New reaCtiON pe # Reaction 2635 reaction('NC6H14 + Hex3O2 <=> C6H13-2 + Hex3O2H', [3.734000e+12, 0.0, 17690.0]) # 2 New reaCtiON pe # Reaction 2636 reaction('NC6H14 + Hex3O2 <=> C6H13-3 + Hex3O2H', [3.734000e+12, 0.0, 17690.0]) # 2 New reaCtiON pe # Reaction 2637 reaction('C6H13-1 + O2 <=> Hex1O2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 2638 reaction('C6H13-2 + O2 <=> Hex2O2', [1.700000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (kp+ks) # Reaction 2639 reaction('C6H13-3 + O2 <=> Hex3O2', [1.800000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (2ks) # Reaction 2640 reaction('Hex1O2 <=> C6H12-1 + HO2', [5.044000e+38, -8.11, 40490.0]) # DONatO et al., J.ENg.GasTurbiNes aNd POwer, 132 (2010) 051502 # Reaction 2641 reaction('Hex2O2 <=> C6H12-1 + HO2', [5.075000e+42, -9.41, 41490.0]) # Reaction 2642 reaction('Hex2O2 <=> C6H12-2 + HO2', [5.075000e+42, -9.41, 41490.0]) # Reaction 2643 reaction('Hex3O2 <=> C6H12-2 + HO2', [5.075000e+42, -9.41, 41490.0]) # Reaction 2644 reaction('Hex3O2 <=> C6H12-3 + HO2', [5.075000e+42, -9.41, 41490.0]) # Reaction 2645 reaction('Hex1O2 <=> Hex1O2H2j', [3.345000e+09, 1.0, 32500.0]) # (ROO + CyC sat 5 + 2Hs alk) # Reaction 2646 reaction('Hex1O2 <=> Hex1O2H3j', [5.746000e+08, 1.0, 25000.0]) # (ROO + CyC sat 6 + 2Hs alk) # Reaction 2647 reaction('Hex1O2 <=> Hex1O2H4j', [9.872000e+07, 1.0, 22000.0]) # (ROO + CyC sat 7 + 2Hs alk) # Reaction 2648 reaction('Hex1O2 <=> Hex1O2H5j', [1.696000e+07, 1.0, 21000.0]) # (ROO + CyC sat 8 + 2Hs alk) # Reaction 2649 reaction('Hex2O2 <=> Hex2O2H1j', [5.017000e+09, 1.0, 35500.0]) # (ROO + CyC sat 5 + 3Hp alk) # Reaction 2650 reaction('Hex2O2 <=> Hex2O2H3j', [3.345000e+09, 1.0, 32500.0]) # (ROO + CyC sat 5 + 2Hs alk) # Reaction 2651 reaction('Hex2O2 <=> Hex2O2H4j', [5.746000e+08, 1.0, 25000.0]) # (ROO + CyC sat 6 + 2Hs alk) # Reaction 2652 reaction('Hex2O2 <=> Hex2O2H5j', [9.872000e+07, 1.0, 22000.0]) # (ROO + CyC sat 7 + 2Hs alk) # Reaction 2653 reaction('Hex3O2 <=> Hex3O2H2j', [3.345000e+09, 1.0, 32500.0]) # (ROO + CyC sat 5 + 2Hs alk) # Reaction 2654 reaction('Hex3O2 <=> Hex3O2H4j', [3.345000e+09, 1.0, 32500.0]) # (ROO + CyC sat 5 + 2Hs alk) # Reaction 2655 reaction('Hex3O2 <=> Hex4O2H2j', [5.746000e+08, 1.0, 25000.0]) # (ROO + CyC sat 6 + 2Hs alk) # Reaction 2656 reaction('Hex3O2 <=> Hex3O2H1j', [8.619000e+08, 1.0, 28000.0]) # (ROO + CyC sat 6 + 3Hp alk) # Reaction 2657 reaction('Hex3O2 <=> Hex4O2H1j', [1.481000e+08, 1.0, 25000.0]) # (ROO + CyC sat 7 + 3Hp alk) # Reaction 2658 reaction('Hex1O2H2j + O2 <=> Hex1O2H2O2', [1.800000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (2ks) # Reaction 2659 reaction('Hex1O2H3j + O2 <=> Hex1O2H3O2', [1.800000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (2ks) # Reaction 2660 reaction('Hex1O2H4j + O2 <=> Hex1O2H4O2', [1.800000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (2ks) # Reaction 2661 reaction('Hex1O2H5j + O2 <=> Hex1O2H5O2', [1.700000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (kp+ks) # Reaction 2662 reaction('Hex2O2H1j + O2 <=> Hex2O2H1O2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 2663 reaction('Hex2O2H3j + O2 <=> Hex2O2H3O2', [1.050000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks+kt) # Reaction 2664 reaction('Hex2O2H4j + O2 <=> Hex2O2H4O2', [1.800000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (2ks) # Reaction 2665 reaction('Hex2O2H5j + O2 <=> Hex2O2H5O2', [1.700000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (kp+ks) # Reaction 2666 reaction('Hex3O2H2j + O2 <=> Hex3O2H2O2', [9.500000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (kp+kt) # Reaction 2667 reaction('Hex3O2H4j + O2 <=> Hex3O2H4O2', [1.050000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks+kt) # Reaction 2668 reaction('Hex4O2H2j + O2 <=> Hex4O2H2O2', [1.700000e+19, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (kp+ks) # Reaction 2669 reaction('Hex3O2H1j + O2 <=> Hex3O2H1O2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 2670 reaction('Hex4O2H1j + O2 <=> Hex4O2H1O2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 2671 reaction('Hex1O2H2O2 => Hex2O2H1*O + OH', [3.345000e+09, 1.0, 30500.0]) # (ROO + CyC sat 5 + 2Hs alk - 2kCal/O) # Reaction 2672 reaction('Hex1O2H3O2 => Hex3O2H1*O + OH', [5.746000e+08, 1.0, 23000.0]) # (ROO + CyC sat 6 + 2Hs alk - 2kCal/O) # Reaction 2673 reaction('Hex1O2H4O2 => Hex4O2H1*O + OH', [9.872000e+07, 1.0, 20000.0]) # (ROO + CyC sat 7 + 2Hs alk - 2kCal/O) # Reaction 2674 reaction('Hex1O2H5O2 => Hex5O2H1*O + OH', [1.696000e+07, 1.0, 19000.0]) # (ROO + CyC sat 8 + 2Hs alk - 2kCal/O) # Reaction 2675 reaction('Hex2O2H1O2 => Hex1O2H2*O + OH', [1.672000e+09, 1.0, 27500.0]) # (ROO + CyC sat 5 + 1Ht alk - 2kCal/O) # Reaction 2676 reaction('Hex2O2H3O2 => Hex3O2H2*O + OH', [1.672000e+09, 1.0, 27500.0]) # (ROO + CyC sat 5 + 1Ht alk - 2kCal/O) # Reaction 2677 reaction('Hex2O2H4O2 => Hex4O2H2*O + OH', [2.873000e+08, 1.0, 20000.0]) # (ROO + CyC sat 6 + 1Ht alk - 2kCal/O) # Reaction 2678 reaction('Hex2O2H5O2 => Hex5O2H2*O + OH', [4.936000e+07, 1.0, 17000.0]) # (ROO + CyC sat 7 + 1Ht alk - 2kCal/O) # Reaction 2679 reaction('Hex3O2H2O2 => Hex2O2H3*O + OH', [1.672000e+09, 1.0, 27500.0]) # (ROO + CyC sat 5 + 1Ht alk - 2kCal/O) # Reaction 2680 reaction('Hex3O2H4O2 => Hex4O2H3*O + OH', [1.672000e+09, 1.0, 27500.0]) # (ROO + CyC sat 5 + 1Ht alk - 2kCal/O) # Reaction 2681 reaction('Hex3O2H1O2 => Hex1O2H3*O + OH', [2.873000e+08, 1.0, 20000.0]) # (ROO + CyC sat 6 + 1Ht alk - 2kCal/O) # Reaction 2682 reaction('Hex4O2H2O2 => Hex2O2H4*O + OH', [2.873000e+08, 1.0, 20000.0]) # (ROO + CyC sat 6 + 1Ht alk - 2kCal/O) # Reaction 2683 reaction('Hex4O2H1O2 => Hex1O2H4*O + OH', [4.936000e+07, 1.0, 17000.0]) # (ROO + CyC sat 7 + 1Ht alk - 2kCal/O) # Reaction 2684 reaction('Hex2O2H1*O => NC4H9CHO + HCO + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2685 reaction('Hex3O2H1*O => NC3H7CHO + CH2CHO + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2686 reaction('Hex4O2H1*O => C2H5CHO + pC2H4CHO + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2687 reaction('Hex5O2H1*O => CH3CHO + C3H6CHO-4 + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2688 reaction('Hex1O2H2*O => NC4H9CO + CH2O + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2689 reaction('Hex3O2H2*O => NC3H7CHO + CH3CO + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2690 reaction('Hex4O2H2*O => C2H5CHO + CH3COCH2 + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2691 reaction('Hex5O2H2*O => CH3CHO + aCetOCH2 + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2692 reaction('Hex1O2H3*O => NC3H7COCH2 + CH2O + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2693 reaction('Hex2O2H3*O => NC3H7CO + CH3CHO + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2694 reaction('Hex4O2H3*O => C2H5CHO + C2H5CO + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2695 reaction('Hex1O2H4*O => prCOCH3-1 + CH2O + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2696 reaction('Hex2O2H4*O => C2H5COCH2 + CH3CHO + OH', [1.000000e+16, 0.0, 43000.0]) # CurraN et al., COmbust Flame, 114 (1998) 149-177 # Reaction 2697 reaction('Hex2O2H5j => HexCy5O2 + OH', [3.630000e+10, 0.0, 13000.0]) # Wijaya et al., J. PHys. CHem. A, 107 (2003) 4908-4920 (CyCle 5+Cs) # Reaction 2698 reaction('Hex1O2H4j => HexCy4O1 + OH', [3.630000e+10, 0.0, 13000.0]) # Wijaya et al., J. PHys. CHem. A, 107 (2003) 4908-4920 (CyCle 5+Cs) # Reaction 2699 reaction('Hex4O2H1j => HexCy4O1 + OH', [5.130000e+10, 0.0, 14800.0]) # Wijaya et al., J. PHys. CHem. A, 107 (2003) 4908-4920 (CyCle 5+Cp) # Reaction 2700 reaction('Hex3O2H1j => HexCy3O1 + OH', [4.467000e+11, 0.0, 21900.0]) # Wijaya et al., J. PHys. CHem. A, 107 (2003) 4908-4920 (CyCle 4+Cp) # Reaction 2701 reaction('Hex2O2H4j => HexCy4O2 + OH', [2.042000e+11, 0.0, 19500.0]) # Wijaya et al., J. PHys. CHem. A, 107 (2003) 4908-4920 (CyCle 4+Cs) # Reaction 2702 reaction('Hex4O2H2j => HexCy4O2 + OH', [2.042000e+11, 0.0, 19500.0]) # Wijaya et al., J. PHys. CHem. A, 107 (2003) 4908-4920 (CyCle 4+Cs) # Reaction 2703 reaction('HexCy5O2 + H => CH3COCH2 + C3H6 + H2', [9.600000e+08, 1.5, 2005.0]) # 25 dbr, see sHee # Reaction 2704 reaction('HexCy5O2 + OH => CH3COCH2 + C3H6 + H2O', [4.800000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 2705 reaction('HexCy5O2 + HO2 => CH3COCH2 + C3H6 + H2O2', [8.000000e+12, 0.0, 13260.0]) # 25 my evaNs-pO # Reaction 2706 reaction('HexCy4O1 + H => CH2CHO + C4H8-1 + H2', [9.600000e+08, 1.5, 2785.0]) # 25 dbr, see sHee # Reaction 2707 reaction('HexCy4O1 + H => C2H5COCH2 + C2H4 + H2', [4.800000e+08, 1.5, 2005.0]) # 25 dbr, see sHee # Reaction 2708 reaction('HexCy4O1 + OH => CH2CHO + C4H8-1 + H2O', [4.800000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 2709 reaction('HexCy4O1 + OH => C2H5COCH2 + C2H4 + H2O', [2.400000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 2710 reaction('HexCy4O1 + HO2 => CH2CHO + C4H8-1 + H2O2', [8.000000e+12, 0.0, 14400.0]) # 25 my evaNs-pO # Reaction 2711 reaction('HexCy4O1 + HO2 => C2H5COCH2 + C2H4 + H2O2', [4.000000e+12, 0.0, 13260.0]) # 25 my evaNs-pO # Reaction 2712 reaction('HexCy4O2 + H => CH3CO + C4H8-1 + H2', [4.800000e+08, 1.5, 2005.0]) # 25 dbr, see sHee # Reaction 2713 reaction('HexCy4O2 + H => C2H5CO + C3H6 + H2', [4.800000e+08, 1.5, 2005.0]) # 25 dbr, see sHee # Reaction 2714 reaction('HexCy4O2 + OH => CH3CO + C4H8-1 + H2O', [2.400000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 2715 reaction('HexCy4O2 + OH => C2H5CO + C3H6 + H2O', [2.400000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 2716 reaction('HexCy4O2 + HO2 => CH3CO + C4H8-1 + H2O2', [4.000000e+12, 0.0, 13260.0]) # 25 my evaNs-pO # Reaction 2717 reaction('HexCy4O2 + HO2 => C2H5CO + C3H6 + H2O2', [4.000000e+12, 0.0, 13260.0]) # 25 my evaNs-pO # Reaction 2718 reaction('HexCy3O1 + H => HCO + C5H10-1 + H2', [9.600000e+08, 1.5, 2785.0]) # 25 dbr, see sHee # Reaction 2719 reaction('HexCy3O1 + H => NC3H7CO + C2H4 + H2', [4.800000e+08, 1.5, 2005.0]) # 25 dbr, see sHee # Reaction 2720 reaction('HexCy3O1 + OH => HCO + C5H10-1 + H2O', [4.800000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 2721 reaction('HexCy3O1 + OH => NC3H7CO + C2H4 + H2O', [2.400000e+06, 2.0, -1192.0]) # 25 dbr, see sHee # Reaction 2722 reaction('HexCy3O1 + HO2 => HCO + C5H10-1 + H2O2', [8.000000e+12, 0.0, 14400.0]) # 25 my evaNs-pO # Reaction 2723 reaction('HexCy3O1 + HO2 => NC3H7CO + C2H4 + H2O2', [4.000000e+12, 0.0, 13260.0]) # 25 my evaNs-pO # Reaction 2724 reaction('C6H13-1 + HO2 <=> C6H12-1 + H2O2', [2.410000e+13, 0.0, 0.0]) # (=NC3H7/TSA88) # Reaction 2725 reaction('C6H13-2 + HO2 <=> C6H12-1 + H2O2', [2.410000e+13, 0.0, 0.0]) # (=NC3H7/TSA88) # Reaction 2726 reaction('C6H13-2 + HO2 <=> C6H12-2 + H2O2', [2.410000e+13, 0.0, 0.0]) # (=NC3H7/TSA88) # Reaction 2727 reaction('C6H13-3 + HO2 <=> C6H12-2 + H2O2', [2.410000e+13, 0.0, 0.0]) # (=NC3H7/TSA88) # Reaction 2728 reaction('C6H13-3 + HO2 <=> C6H12-3 + H2O2', [2.410000e+13, 0.0, 0.0]) # (=NC3H7/TSA88) # Reaction 2729 reaction('C6H12-1 + HO2 <=> Hex1O2H2j', [2.470000e+04, 2.13, 12160.0]) # CHeN et al., J.PHys.CHem.A, 104 (2000) 4997-5012 # Reaction 2730 reaction('C6H12-1 + HO2 <=> Hex2O2H1j', [7.740000e+03, 2.29, 11080.0]) # CHeN et al., J.PHys.CHem.A, 104 (2000) 4997-5012 # Reaction 2731 reaction('C6H12-2 + HO2 <=> Hex2O2H3j', [7.740000e+03, 2.29, 11080.0]) # CHeN et al., J.PHys.CHem.A, 104 (2000) 4997-5012 # Reaction 2732 reaction('C6H12-2 + HO2 <=> Hex3O2H2j', [7.740000e+03, 2.29, 11080.0]) # CHeN et al., J.PHys.CHem.A, 104 (2000) 4997-5012 # Reaction 2733 reaction('C6H12-3 + HO2 <=> Hex3O2H4j', [1.548000e+04, 2.29, 11080.0]) # CHeN et al., J.PHys.CHem.A, 104 (2000) 4997-5012 # Reaction 2734 reaction('Hex1O2H3j => C5H10-1 + CH2O + OH', [2.000000e+13, 0.0, 28700.0]) # Reaction 2735 reaction('Hex1O2H4j => C4H8-1 + C2H4O2H', [2.000000e+13, 0.0, 28700.0]) # Reaction 2736 reaction('Hex1O2H5j => C3H6 + prOOH1-3', [2.000000e+13, 0.0, 28700.0]) # Reaction 2737 reaction('Hex2O2H4j => C4H8-1 + CH3CHO + OH', [2.000000e+13, 0.0, 28700.0]) # Reaction 2738 reaction('Hex2O2H5j => C3H6 + prOOH2-1', [2.000000e+13, 0.0, 28700.0]) # Reaction 2739 reaction('Hex3O2H1j => C2H4 + NC3H7CHO + OH', [2.000000e+13, 0.0, 28700.0]) # Reaction 2740 reaction('Hex4O2H2j => C3H6 + C2H5CHO + OH', [2.000000e+13, 0.0, 28700.0]) # Reaction 2741 reaction('Hex4O2H1j => C2H4 + C4H82OOH1j', [2.000000e+13, 0.0, 28700.0]) # Reaction 2742 reaction('Hex1O2 + C6H13-1 <=> Hex1O + Hex1O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2743 reaction('Hex1O2 + C6H13-2 <=> Hex1O + Hex2O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2744 reaction('Hex1O2 + C6H13-3 <=> Hex1O + Hex3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2745 reaction('Hex2O2 + C6H13-1 <=> Hex2O + Hex1O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2746 reaction('Hex2O2 + C6H13-2 <=> Hex2O + Hex2O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2747 reaction('Hex2O2 + C6H13-3 <=> Hex2O + Hex3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2748 reaction('Hex3O2 + C6H13-1 <=> Hex3O + Hex1O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2749 reaction('Hex3O2 + C6H13-2 <=> Hex3O + Hex2O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2750 reaction('Hex3O2 + C6H13-3 <=> Hex3O + Hex3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2751 reaction('C6H13-1 + HO2 <=> Hex1O + OH', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2752 reaction('C6H13-2 + HO2 <=> Hex2O + OH', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2753 reaction('C6H13-3 + HO2 <=> Hex3O + OH', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2754 reaction('Hex1O2 + CH3 <=> Hex1O + CH3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2755 reaction('Hex2O2 + CH3 <=> Hex2O + CH3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2756 reaction('Hex3O2 + CH3 <=> Hex3O + CH3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2757 reaction('C6H13-1 + CH3O2 <=> Hex1O + CH3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2758 reaction('C6H13-2 + CH3O2 <=> Hex2O + CH3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2759 reaction('C6H13-3 + CH3O2 <=> Hex3O + CH3O', [7.000000e+12, 0.0, -1000.0]) # 11 aNC7 # Reaction 2760 reaction('Hex1O2 + HO2 <=> Hex1O2H + O2', [2.113000e+10, 0.0, -3640.0]) # ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 2761 reaction('Hex1O2 + H2O2 <=> Hex1O2H + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 2762 reaction('Hex1O2H <=> Hex1O + OH', [1.500000e+16, 0.0, 42500.0]) # 17 aNC7, primARy s # Reaction 2763 reaction('Hex1O2 + HO2 => Hex1O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 16 aNC7; irreversi # Reaction 2764 reaction('Hex1O2 + CH3O2 => Hex1O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 16 aNC7; irreversi # Reaction 2765 reaction('Hex1O2 + Hex1O2 => Hex1O + Hex1O + O2', [1.400000e+16, -1.61, 1860.0]) # 16 aNC7; irreversi # Reaction 2766 reaction('Hex1O <=> CH2O + C5H11-1', [2.000000e+13, 0.0, 20000.0]) # Reaction 2767 reaction('Hex1O + O2 => C5H11CHO + HO2', [8.430000e+09, 0.0, 220.0]) # BaulCH et al., (2001) # Reaction 2768 reaction('Hex2O2 + HO2 <=> Hex2O2H + O2', [2.113000e+10, 0.0, -3640.0]) # ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 2769 reaction('Hex2O2 + H2O2 <=> Hex2O2H + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 2770 reaction('Hex2O2H <=> Hex2O + OH', [9.450000e+15, 0.0, 41600.0]) # 17 aNC7, seCONdARy # Reaction 2771 reaction('Hex2O2 + HO2 => Hex2O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 16 aNC7; irreversi # Reaction 2772 reaction('Hex2O2 + CH3O2 => Hex2O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 16 aNC7; irreversi # Reaction 2773 reaction('Hex2O2 + Hex1O2 => Hex2O + Hex1O + O2', [1.400000e+16, -1.61, 1860.0]) # 16 aNC7; irreversi # Reaction 2774 reaction('Hex2O2 + Hex2O2 => Hex2O + Hex2O + O2', [1.400000e+16, -1.61, 1860.0]) # 16 aNC7; irreversi # Reaction 2775 reaction('Hex2O <=> CH3CHO + pC4H9', [2.000000e+13, 0.0, 20000.0]) # Reaction 2776 reaction('Hex3O2 + HO2 <=> Hex3O2H + O2', [2.113000e+10, 0.0, -3640.0]) # ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 2777 reaction('Hex3O2 + H2O2 <=> Hex3O2H + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 2778 reaction('Hex3O2H <=> Hex3O + OH', [9.450000e+15, 0.0, 41600.0]) # 17 aNC7, seCONdARy # Reaction 2779 reaction('Hex3O2 + HO2 => Hex3O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 16 aNC7; irreversi # Reaction 2780 reaction('Hex3O2 + CH3O2 => Hex3O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 16 aNC7; irreversi # Reaction 2781 reaction('Hex3O2 + Hex1O2 => Hex3O + Hex1O + O2', [1.400000e+16, -1.61, 1860.0]) # 16 aNC7; irreversi # Reaction 2782 reaction('Hex3O2 + Hex2O2 => Hex3O + Hex2O + O2', [1.400000e+16, -1.61, 1860.0]) # 16 aNC7; irreversi # Reaction 2783 reaction('Hex3O2 + Hex3O2 => Hex3O + Hex3O + O2', [1.400000e+16, -1.61, 1860.0]) # 16 aNC7; irreversi # Reaction 2784 reaction('Hex3O <=> C2H5CHO + NC3H7', [2.000000e+13, 0.0, 20000.0]) # Reaction 2785 reaction('Hex3O <=> C2H5 + NC3H7CHO', [2.000000e+13, 0.0, 20000.0]) # Reaction 2786 reaction('C6H12CO + H <=> C6H13-1 + CO', [4.400000e+12, 0.0, 1459.0]) # idem C2H5CHCO+H # Reaction 2787 reaction('C6H12CO + OH <=> C6H13-1 + CO2', [3.730000e+12, 0.0, -1010.0]) # idem C2H5CHCO+OH # Reaction 2788 reaction('C6H12CO + O <=> C6H12-1 + CO2', [3.200000e+12, 0.0, -437.0]) # idem C2H5CHCO+O # Reaction 2789 reaction('C6ald4OxO + O2 <=> etCOetCO + HO2', [2.000000e+13, 0.5, 42200.0]) # as NC3H7CHO # Reaction 2790 reaction('C6ald4OxO + OH <=> etCOetCO + H2O', [2.690000e+10, 0.76, -340.0]) # 26 aNC7: aldeHydiC # Reaction 2791 reaction('C6ald4OxO + H <=> etCOetCO + H2', [4.000000e+13, 0.0, 4200.0]) # 26 aNC7; aldeHydiC # Reaction 2792 reaction('C6ald4OxO + O <=> etCOetCO + OH', [5.000000e+12, 0.0, 1790.0]) # 26 aNC7; aldeHydiC # Reaction 2793 reaction('C6ald4OxO + HO2 <=> etCOetCO + H2O2', [2.800000e+12, 0.0, 13600.0]) # 26 aNC7: aldeHydiC # Reaction 2794 reaction('C6ald4OxO + CH3 <=> etCOetCO + CH4', [1.700000e+12, 0.0, 8440.0]) # as NC3H7CHO # Reaction 2795 reaction('C6ald4OxO + CH3O <=> etCOetCO + CH3OH', [1.150000e+11, 0.0, 1280.0]) # 26 aNC7: aldeHydiC # Reaction 2796 reaction('C6ald4OxO + CH3O2 <=> etCOetCO + CH3O2H', [1.000000e+12, 0.0, 9500.0]) # 26 aNC7: aldeHydiC # Reaction 2797 reaction('etCOetCO <=> etCOetp + CO', [1.834000e+15, -0.73, 12910.0]) # Glaude et al., DMC C2H5CO # Reaction 2798 reaction('C6ald3OxO + O2 <=> prCOmeCO + HO2', [2.000000e+13, 0.5, 42200.0]) # as NC3H7CHO # Reaction 2799 reaction('C6ald3OxO + OH <=> prCOmeCO + H2O', [2.690000e+10, 0.76, -340.0]) # 26 aNC7: aldeHydiC # Reaction 2800 reaction('C6ald3OxO + H <=> prCOmeCO + H2', [4.000000e+13, 0.0, 4200.0]) # 26 aNC7; aldeHydiC # Reaction 2801 reaction('C6ald3OxO + O <=> prCOmeCO + OH', [5.000000e+12, 0.0, 1790.0]) # 26 aNC7; aldeHydiC # Reaction 2802 reaction('C6ald3OxO + HO2 <=> prCOmeCO + H2O2', [2.800000e+12, 0.0, 13600.0]) # 26 aNC7: aldeHydiC # Reaction 2803 reaction('C6ald3OxO + CH3 <=> prCOmeCO + CH4', [1.700000e+12, 0.0, 8440.0]) # as NC3H7CHO # Reaction 2804 reaction('C6ald3OxO + CH3O <=> prCOmeCO + CH3OH', [1.150000e+11, 0.0, 1280.0]) # 26 aNC7: aldeHydiC # Reaction 2805 reaction('C6ald3OxO + CH3O2 <=> prCOmeCO + CH3O2H', [1.000000e+12, 0.0, 9500.0]) # 26 aNC7: aldeHydiC # Reaction 2806 reaction('prCOmeCO => NC3H7COCH2 + CO', [1.834000e+15, -0.73, 12910.0]) # Glaude et al., DMC C2H5CO # Reaction 2807 reaction('C4H9COCHO + O2 <=> C4H9COCO + HO2', [2.000000e+13, 0.5, 42200.0]) # as NC3H7CHO # Reaction 2808 reaction('C4H9COCHO + OH <=> C4H9COCO + H2O', [1.000000e+13, 0.0, 0.0]) # as NC3H7CHO # Reaction 2809 reaction('C4H9COCHO + H <=> C4H9COCO + H2', [4.000000e+13, 0.0, 4200.0]) # as NC3H7CHO # Reaction 2810 reaction('C4H9COCHO + O <=> C4H9COCO + OH', [5.000000e+12, 0.0, 1790.0]) # as NC3H7CHO # Reaction 2811 reaction('C4H9COCHO + HO2 <=> C4H9COCO + H2O2', [2.800000e+12, 0.0, 13600.0]) # as NC3H7CHO # Reaction 2812 reaction('C4H9COCHO + CH3 <=> C4H9COCO + CH4', [1.700000e+12, 0.0, 8440.0]) # as NC3H7CHO # Reaction 2813 reaction('C4H9COCHO + CH3O <=> C4H9COCO + CH3OH', [1.150000e+11, 0.0, 1280.0]) # as NC3H7CHO # Reaction 2814 reaction('C4H9COCHO + CH3O2 <=> C4H9COCO + CH3O2H', [1.000000e+12, 0.0, 9500.0]) # as NC3H7CHO # Reaction 2815 reaction('C4H9COCO <=> NC4H9CO + CO', [1.834000e+15, -0.73, 12910.0]) # Glaude et al., DMC C2H5CO # Reaction 2816 reaction('prCOCH3-1 + O2 <=> prCOCH3-1O2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 2817 reaction('prCOCH3-1O2 + HO2 <=> peNt5O2H2*O + O2', [2.113000e+10, 0.0, -3640.0]) # ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 2818 reaction('prCOCH3-1O2 + H2O2 <=> peNt5O2H2*O + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 2819 reaction('prCOCH3-1O2 + HO2 => prCOCH3-1O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2820 reaction('prCOCH3-1O2 + CH3O2 => prCOCH3-1O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2821 reaction('prCOCH3-1O <=> CH2O + aCetOCH2', [2.000000e+13, 0.0, 20000.0]) # Reaction 2822 reaction('prCOCH3-1O + O2 <=> C5ald4OxO + HO2', [8.430000e+09, 0.0, 220.0]) # BaulCH et al., (2001) # Reaction 2823 reaction('prCOCH3-1 => C2H4 + CH3COCH2', [2.904000e+16, -1.21, 27000.0]) # Reaction 2824 reaction('C2H4 + CH3COCH2 => prCOCH3-1', [1.000000e+11, 0.0, 8600.0]) # CurraN # Reaction 2825 reaction('etCOetp + O2 <=> etCOetO2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 2826 reaction('etCOetO2 + HO2 <=> peNt1O2H3*O + O2', [2.113000e+10, 0.0, -3640.0]) # ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 2827 reaction('etCOetO2 + H2O2 <=> peNt1O2H3*O + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 2828 reaction('etCOetO2 + HO2 => etCOetO + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2829 reaction('etCOetO2 + CH3O2 => etCOetO + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2830 reaction('etCOetO <=> CH2O + C2H5COCH2', [2.000000e+13, 0.0, 20000.0]) # Reaction 2831 reaction('etCOetO + O2 <=> C5ald3OxO + HO2', [8.430000e+09, 0.0, 220.0]) # BaulCH et al., (2001) # Reaction 2832 reaction('NC3H7COCH2 + O2 <=> prCOCH2O2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 2833 reaction('prCOCH2O2 + HO2 <=> peNt1O2H2*O + O2', [2.113000e+10, 0.0, -3640.0]) # ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 2834 reaction('prCOCH2O2 + H2O2 <=> peNt1O2H2*O + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 2835 reaction('prCOCH2O2 + HO2 => prCOCH2O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2836 reaction('prCOCH2O2 + CH3O2 => prCOCH2O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2837 reaction('prCOCH2O <=> CH2O + NC3H7CO', [2.000000e+13, 0.0, 20000.0]) # Reaction 2838 reaction('prCOCH2O + O2 <=> C5ald2OxO + HO2', [8.430000e+09, 0.0, 220.0]) # BaulCH et al., (2001) # Reaction 2839 reaction('prCOet-1 + O2 <=> prCOet-1O2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 2840 reaction('prCOet-1O2 + HO2 <=> Hex1O2H4*O + O2', [2.113000e+10, 0.0, -3640.0]) # ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 2841 reaction('prCOet-1O2 + H2O2 <=> Hex1O2H4*O + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 2842 reaction('prCOet-1O2 + HO2 => prCOet-1O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2843 reaction('prCOet-1O2 + CH3O2 => prCOet-1O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2844 reaction('prCOet-1O <=> CH2O + etCOetp', [2.000000e+13, 0.0, 20000.0]) # Reaction 2845 reaction('prCOet-1O + O2 => C6ald4OxO + HO2', [8.430000e+09, 0.0, 220.0]) # BaulCH et al., (2001) # Reaction 2846 reaction('NprCOetp + O2 <=> NprCOetpO2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 2847 reaction('NprCOetpO2 + HO2 <=> Hex1O2H3*O + O2', [2.113000e+10, 0.0, -3640.0]) # ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 2848 reaction('NprCOetpO2 + H2O2 <=> Hex1O2H3*O + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 2849 reaction('NprCOetpO2 + HO2 => NprCOetpO + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2850 reaction('NprCOetpO2 + CH3O2 => NprCOetpO + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2851 reaction('NprCOetpO <=> CH2O + NC3H7COCH2', [2.000000e+13, 0.0, 20000.0]) # Reaction 2852 reaction('NprCOetpO + O2 => C6ald3OxO + HO2', [8.430000e+09, 0.0, 220.0]) # BaulCH et al., (2001) # Reaction 2853 reaction('NC4H9COCH2 <=> pC4H9 + CH2CO', [1.000000e+13, 0.0, 28000.0]) # SatO et al., COmbust. Flame 122 (2000) 291-311 # Reaction 2854 reaction('NC4H9COCH2 + O2 <=> NC4H9COCH2O2', [9.000000e+18, -2.5, 0.0]) # Buda et al., COmbust Flame, 142 (2005) 170-186 (ks) # Reaction 2855 reaction('NC4H9COCH2O2 + H2O2 <=> Hex1O2H2*O + HO2', [2.410000e+12, 0.0, 9936.0]) # Reaction 2856 reaction('NC4H9COCH2O2 + HO2 <=> Hex1O2H2*O + O2', [2.113000e+10, 0.0, -3640.0]) # ANglada et al., J.PHys.CHem.A, 110 (2006) 6073-6082 # Reaction 2857 reaction('NC4H9COCH2O2 + HO2 => NC4H9COCH2O + OH + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2858 reaction('NC4H9COCH2O2 + CH3O2 => NC4H9COCH2O + CH3O + O2', [1.400000e+16, -1.61, 1860.0]) # 15 aNC7 # Reaction 2859 reaction('NC4H9COCH2O <=> CH2O + NC4H9CO', [2.000000e+13, 0.0, 20000.0]) # Reaction 2860 reaction('NC4H9COCH2O + O2 => C4H9COCHO + HO2', [8.430000e+09, 0.0, 220.0]) # BaulCH et al., (2001)