!Mevel, R., Javoy, S., Lafosse, F., Chaumeix, N., Dupre, G. and Paillard, !C.E., Hydrogen-nitrous oxide delay time: shock tube experimental study and !kinetic modelling, Proceedings of The Combustion Institute, 2009, 32, pp. !359-366. doi:10.1016/j.proci.2008.06.171 ! !Mevel, R. and Shepherd, J. E., Ignition delay-time behind reflected shock waves of small !hydrocarbons-nitrous oxide(-oxygen) mixtures, Shock Waves, 2015, volume 25, !217-229. doi:10.1007/s00193-014-0509-4 ! THERMO ALL 300.000 1000.000 5000.000 I J 6/82I 1 0 0 0G 200.000 6000.000 1000. 1 2.61667712E+00-2.66010320E-04 1.86060150E-07-3.81927472E-11 2.52036053E-15 2 1.20582790E+04 6.87896653E+00 2.50041683E+00-4.48046831E-06 1.69962536E-08 3 -2.67708030E-11 1.48927452E-14 1.20947990E+04 7.49816581E+00 1.28402035E+04 4 I2 gas tpis89I 2. 0. 0. 0.G 200.000 6000.000 1000. 1 4.56588102E+00-3.42229361E-04 4.84410977E-07-1.42632157E-10 1.14951099E-14 2 6.16023838E+03 5.41958286E+00 3.87234634E+00 3.64265414E-03-7.95349191E-06 3 7.82149773E-09-2.80608071E-12 6.24644830E+03 8.49410267E+00 7.50675626E+03 4 HI j 9/61H 1.I 1. 0. 0.G 200.000 6000.000 1000. 1 2.97348457E+00 1.43564535E-03-5.02266380E-07 8.15769578E-11-4.90179013E-15 2 2.25405142E+03 7.52526168E+00 3.55499590E+00-3.48919962E-04 2.02666229E-07 3 1.78572096E-09-1.21092442E-12 2.14501374E+03 4.67388039E+00 3.19417500E+03 4 C2H5I ATcT/AC 2.H 5.I 1. 0.G 200.000 6000.000 1000. 1 7.97461860E+00 1.28549646E-02-4.59993101E-06 7.40450718E-10-4.42307467E-14 2 -4.37826965E+03-1.45972741E+01 2.63041302E+00 1.89595239E-02 1.17450857E-05 3 -3.10554440E-08 1.46462936E-11-2.52381380E+03 1.49681231E+01-8.47554456E+02 4 C2H3I Iodoethyle T 6/11C 2.H 3.I 1. 0.G 200.000 6000.000 1000. 1 6.44273647E+00 8.41887780E-03-3.00447900E-06 4.82844717E-10-2.88126081E-14 2 1.30010205E+04-4.03486413E+00 2.74108792E+00 1.25141822E-02 8.60970302E-06 3 -2.16359126E-08 1.00821068E-11 1.42911282E+04 1.64780120E+01 1.57026692E+04 4 KR REF ELEMENT g 8/97KR 1 0 0 0G 200.000 6000.000 1000. 1 2.50001436E+00-2.78190281E-08 1.74071629E-11-4.31400304E-15 3.66743374E-19 2 -7.45380247E+02 5.49087778E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 5.49095651E+00 0.00000000E+00 4 !§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§ !§§§§§§§§§§§§§§§§§§ Thermodata Dagaut for CH3CHO §§§§§§§§§§§§§§§§§§§§§§§ !§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§ !! Thermo Sivaramakrishnan !CH3CHO 0C 2 O 1 H 4 0G 500.000 2500.000 1000.00 1 CH3CHO C 2H 4O 10 0G 500.000 2500.000 1000.00 1 0.12944297E+01 0.20156228E-01-0.10664726E-04 0.27851250E-08-0.29060103E-12 2 -0.20854004E+05 0.18713217E+02 0.73533450E+00 0.21943147E-01-0.13001320E-04 3 0.43339361E-08-0.73064215E-12-0.20708698E+05 0.21550428E+02 4 !CH2CHOH 0C 2 O 1 H 4 0G 500.000 2500.000 1000.00 1 CH2CHOH C 2H 4O 10 0G 500.000 2500.000 1000.00 1 0.51035565E+01 0.13601888E-01-0.63205609E-05 0.14714006E-08-0.13892731E-12 2 -0.17204624E+05-0.18053199E+01 0.24472714E+00 0.33922763E-01-0.38558817E-04 3 0.24420604E-07-0.63119208E-11-0.16262849E+05 0.21450051E+02 4 CHCHOH H 3 C 2 O 1 G 200.0 3000.0 1000.0 1 8.51857227E+00 5.78657814E-03-2.04179011E-06 3.26941186E-10-1.81221891E-14 2 1.24711304E+04-1.96767610E+01 1.20387338E+00 2.32941538E-02-3.70046053E-06 3 -2.16775164E-08 1.34521291E-11 1.43919958E+04 1.81404048E+01 4 CH3CHOH H 5 C 2 O 1 G 200.0 3000.0 1000.0 1 4.47526705E+00 1.71732695E-02-7.96309840E-06 1.80336068E-09-1.61822914E-13 2 -9.03563932E+03 3.50393420E+00 4.90188130E+00 2.20897251E-03 4.13987202E-05 3 -5.55440042E-08 2.23614061E-11-8.60184919E+03 4.32535611E+00 4 CH3CH2CHOH H 7 C 3 O 1 G 200.0 3000.0 1000.0 1 5.57435776E+00 2.54233367E-02-1.20266113E-05 2.77260725E-09-2.52771351E-13 2 -1.21708810E+04 8.09801078E-02 5.19613442E+00 9.68758216E-03 4.67507423E-05 3 -6.85477320E-08 2.84041922E-11-1.14185394E+04 5.64993765E+00 4 CH3CH(OH)CH2 H 7 C 3 O 1 G 200.0 3000.0 1000.0 1 6.37566107E+00 2.41151246E-02-1.12544941E-05 2.57111115E-09-2.33078473E-13 2 -1.05118586E+04-4.32024366E+00 4.35704920E+00 2.25954618E-02 1.12530390E-05 3 -3.13049712E-08 1.46737455E-11-9.74827050E+03 7.45505092E+00 4 CH3CHCH2 H 6 C 3 O 0 G 200.0 3000.0 1000.0 1 2.43048844E+00 2.38960302E-02-1.14689437E-05 2.67392899E-09-2.45937061E-13 2 3.69862621E+02 1.10623092E+01 3.85642389E+00 3.15498381E-03 5.02746480E-05 3 -6.64190756E-08 2.64185868E-11 6.73599516E+02 7.44641719E+00 4 C2H4O SDT18 H 4 O 1 C 2 G 300.00 5000.00 1200.00 1 +5.92474075E+00+1.11210128E-02-3.74358017E-06+5.54179011E-10-2.95531435E-14 2 -9.30301665E+03-9.37723207E+00-8.97502490E-01+2.59174406E-02-1.20355905E-05 3 -6.59465277E-10+1.46745789E-12-7.10941012E+03+2.71305394E+01 4 CH3CO C 2H 3O 10 0G 300.00 5000.00 1000.00 1 0.51153110E+01 0.98613270E-02-0.39464200E-05 0.72974800E-09-0.50605210E-13 2 -0.35811130E+04-0.90078660E+00 0.63079430E+01-0.12387940E-01 0.58094930E-04 3 -0.63043300E-07 0.22737730E-10-0.29439700E+04-0.23500130E+01 4 C2H5OH C 2H 6O 10 0G 300.00 5000.0 1000.00 1 0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13 2 -0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04 3 -0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01 4 C2H3O SDT18 H 3 O 1 C 2 G 290.00 3000.00 1200.00 1 +4.79322811E-01+2.07161452E-02-1.26963846E-05+3.45902072E-09-3.54122660E-13 2 +1.56512820E+04+3.46411098E+01+1.80566987E+00+7.11327396E-03+1.84141520E-05 3 -2.31228065E-08+7.42525768E-12+1.58425654E+04+3.04393680E+01 4 !§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§ !§§§§§§§§§§§§§§§§§§§§§ Thermodata from Konnov §§§§§§§§§§§§§§§§§§§§§§§§§§ !§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§ ! H2-O2-NOx-Ar AR 120186AR 1 G 0300.00 5000.00 1000.00 1 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4 H2 121286H 2 G 0300.00 5000.00 1000.00 1 0.02991423E+02 0.07000644E-02-0.05633829E-06-0.09231578E-10 0.01582752E-13 2 -0.08350340E+04-0.01355110E+02 0.03298124E+02 0.08249442E-02-0.08143015E-05 3 -0.09475434E-09 0.04134872E-11-0.01012521E+05-0.03294094E+02 4 O2 121386O 2 G 0300.00 5000.00 1000.00 1 0.03697578E+02 0.06135197E-02-0.01258842E-05 0.01775281E-09-0.01136435E-13 2 -0.01233930E+05 0.03189166E+02 0.03212936E+02 0.01127486E-01-0.05756150E-05 3 0.01313877E-07-0.08768554E-11-0.01005249E+05 0.06034738E+02 4 H 120186H 1 G 0300.00 5000.00 1000.00 1 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.02547163E+06-0.04601176E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.02547163E+06-0.04601176E+01 4 O 120186O 1 G 0300.00 5000.00 1000.00 1 0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2 0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3 -0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 OH 121286O 1H 1 G 0300.00 5000.00 1000.00 1 0.02882730E+02 0.01013974E-01-0.02276877E-05 0.02174684E-09-0.05126305E-14 2 0.03886888E+05 0.05595712E+02 0.03637266E+02 0.01850910E-02-0.01676165E-04 3 0.02387203E-07-0.08431442E-11 0.03606782E+05 0.01358860E+02 4 H2O 20387H 2O 1 G 0300.00 5000.00 1000.00 1 0.02672146E+02 0.03056293E-01-0.08730260E-05 0.01200996E-08-0.06391618E-13 2 -0.02989921E+06 0.06862817E+02 0.03386842E+02 0.03474982E-01-0.06354696E-04 3 0.06968581E-07-0.02506588E-10-0.03020811E+06 0.02590233E+02 4 HO2 L 5/89H 1O 2 G 0200.000 3500.00 1000.00 1 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2 1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3 -2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 1.00021620E+04 4 H2O2 120186H 2O 2 G 0300.00 5000.00 1000.00 1 0.04573167E+02 0.04336136E-01-0.01474689E-04 0.02348904E-08-0.01431654E-12 2 -0.01800696E+06 0.05011370E+01 0.03388754E+02 0.06569226E-01-0.01485013E-05 3 -0.04625806E-07 0.02471515E-10-0.01766315E+06 0.06785363E+02 4 N2 121286N 2 G 0300.00 5000.00 1000.00 1 0.02926640E+02 0.01487977E-01-0.05684761E-05 0.01009704E-08-0.06753351E-13 2 -0.09227977E+04 0.05980528E+02 0.03298677E+02 0.01408240E-01-0.03963222E-04 3 0.05641515E-07-0.02444855E-10-0.01020900E+05 0.03950372E+02 4 N L 6/88N 1 0 0 0G 200.000 6000.00 1000.0 1 0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226244E-10-0.20360983E-14 2 0.56133775E+05 0.46496095E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.56104638E+05 0.41939088E+01 0.56850013E+05 4 N2O4 RUS 89N 2O 4 0 0G 200.000 6000.000 1000.0 1 1.15752899E+01 4.01616086E-03-1.57178323E-06 2.68274309E-10-1.66922019E-14 2 -2.92191226E+03-3.19488439E+01 3.02002308E+00 2.95904321E-02-3.01342458E-05 3 1.42360407E-08-2.44100049E-12-6.40040162E+02 1.18059606E+01 1.33632866E+03 4 N2O3 L 4/90N 2O 3 0 0G 200.000 6000.000 1000.0 1 9.08583845E+00 3.37756330E-03-1.31583890E-06 2.30762329E-10-1.47151267E-14 2 7.27160146E+03-1.55361904E+01 5.81083964E+00 1.43330962E-02-1.96208597E-05 3 1.73060735E-08-6.46553954E-12 8.19184453E+03 1.20461321E+00 1.04192062E+04 4 NO 121286N 1O 1 G 0300.00 5000.00 1000.00 1 0.03245435E+02 0.01269138E-01-0.05015890E-05 0.09169283E-09-0.06275419E-13 2 0.09800840E+05 0.06417294E+02 0.03376542E+02 0.01253063E-01-0.03302751E-04 3 0.05217810E-07-0.02446263E-10 0.09817961E+05 0.05829590E+02 4 NO2 121286N 1O 2 G 0300.00 5000.00 1000.00 1 0.04682859E+02 0.02462429E-01-0.01042259E-04 0.01976902E-08-0.01391717E-12 2 0.02261292E+05 0.09885985E+01 0.02670600E+02 0.07838501E-01-0.08063865E-04 3 0.06161715E-07-0.02320150E-10 0.02896291E+05 0.01161207E+03 4 N2O 121286N 2O 1 G 0300.00 5000.00 1000.00 1 0.04718977E+02 0.02873714E-01-0.01197496E-04 0.02250552E-08-0.01575337E-12 2 0.08165811E+05-0.01657250E+02 0.02543058E+02 0.09492193E-01-0.09792775E-04 3 0.06263845E-07-0.01901826E-10 0.08765100E+05 0.09511222E+02 4 NO3 121286N 1O 3 G 0300.00 5000.00 1000.00 1 0.07120307E+02 0.03246228E-01-0.01431613E-04 0.02797053E-08-0.02013008E-12 2 0.05864479E+05-0.01213730E+03 0.01221076E+02 0.01878797E+00-0.01344321E-03 3 0.01274601E-07 0.01354060E-10 0.07473144E+05 0.01840203E+03 4 NH 31387H 1N 1 G 0300.00 5000.00 1000.00 1 0.02760249E+02 0.01375346E-01-0.04451914E-05 0.07692792E-09-0.05017592E-13 2 0.04207828E+06 0.05857199E+02 0.03339758E+02 0.01253009E-01-0.03491646E-04 3 0.04218812E-07-0.01557618E-10 0.04185047E+06 0.02507181E+02 4 NH2 121686N 1H 2 G 0300.00 5000.00 1000.00 1 0.02961311E+02 0.02932699E-01-0.09063600E-05 0.01617257E-08-0.01204200E-12 2 0.02191977E+06 0.05777878E+02 0.03432493E+02 0.03299540E-01-0.06613600E-04 3 0.08590947E-07-0.03572047E-10 0.02177228E+06 0.03090111E+02 4 NH3 121386N 1H 3 G 0300.00 5000.00 1000.00 1 0.02461904E+02 0.06059166E-01-0.02004977E-04 0.03136003E-08-0.01938317E-12 2 -0.06493270E+05 0.07472097E+02 0.02204352E+02 0.01011476E+00-0.01465265E-03 3 0.01447235E-06-0.05328509E-10-0.06525488E+05 0.08127138E+02 4 NNH 120186N 2H 1 G 0250.00 4000.00 1000.00 1 0.04415342E+02 0.01614388E-01-0.01632894E-05-0.08559846E-09 0.01614791E-12 2 0.02788029E+06 0.09042888E+01 0.03501344E+02 0.02053587E-01 0.07170410E-05 3 0.04921348E-08-0.09671170E-11 0.02833347E+06 0.06391837E+02 4 N2H2 121286N 2H 2 G 0300.00 5000.00 1000.00 1 0.03371185E+02 0.06039968E-01-0.02303854E-04 0.04062789E-08-0.02713144E-12 2 0.02418172E+06 0.04980585E+02 0.01617999E+02 0.01306312E+00-0.01715712E-03 3 0.01605608E-06-0.06093639E-10 0.02467526E+06 0.01379467E+03 4 N2H3 120186N 2H 3 G 0300.00 5000.00 1000.00 1 0.04441846E+02 0.07214271E-01-0.02495684E-04 0.03920565E-08-0.02298950E-12 2 0.01664221E+06-0.04275205E+01 0.03174204E+02 0.04715907E-01 0.01334867E-03 3 -0.01919685E-06 0.07487564E-10 0.01727270E+06 0.07557224E+02 4 N2H4 121286N 2H 4 G 0300.00 5000.00 1000.00 1 0.04977317E+02 0.09595519E-01-0.03547639E-04 0.06124299E-08-0.04029795E-12 2 0.09341219E+05-0.02962990E+02 0.06442606E+00 0.02749730E+00-0.02899451E-03 3 0.01745240E-06-0.04422282E-10 0.01045192E+06 0.02127789E+03 4 HNNO 103190H 1N 2O 1 G 0300.00 4000.00 1500.00 1 0.06991217E+02 0.01875970E-01-0.02124584E-05-0.06710472E-09 0.12305080E-13 2 0.02497566E+06-0.11235229E+02 0.02238298E+02 0.13591997E-01-0.11798728E-04 3 0.05392970E-07-0.10108589E-11 0.02660258E+06 0.14136789E+02 4 H2NO 102290H 2N 1O 1 G 0300.00 4000.00 1500.00 1 0.05673346E+02 0.02298836E-01-0.01774445E-05-0.11034818E-09 0.01859762E-12 2 0.05569325E+05-0.06153540E+02 0.02530589E+02 0.08596035E-01-0.05471030E-04 3 0.02276249E-07-0.04648073E-11 0.06868030E+05 0.11266506E+02 4 HNOH 102290H 2N 1O 1 G 0300.00 4000.00 1500.00 1 0.06396134E+02 0.01821067E-01-0.01870891E-05-0.07844471E-09 0.14448555E-13 2 0.07859615E+05-0.10404785E+02 0.02125274E+02 0.10662818E-01-0.07602588E-04 3 0.03081641E-07-0.05726498E-11 0.09553544E+05 0.13096718E+02 4 NH2OH WRA032798 N 1H 3O 1 0G 200.000 6000.000 1000.0 1 3.98241375E+00 7.99825642E-03-2.74883544E-06 4.22874218E-10-2.42498273E-14 2 -6.44279418E+03 3.22666600E+00 2.67285464E+00 1.13645347E-02-4.92179546E-06 3 -9.18041765E-11 6.06669407E-13-6.08956846E+03 1.00068112E+01-4.83091791E+00 4 HNO 121286H 1N 1O 1 G 0300.00 5000.00 1000.00 1 0.03615144E+02 0.03212486E-01-0.01260337E-04 0.02267298E-08-0.01536236E-12 2 0.01066191E+06 0.04810264E+02 0.02784403E+02 0.06609646E-01-0.09300223E-04 3 0.09437980E-07-0.03753146E-10 0.01091878E+06 0.09035629E+02 4 HONO 31787H 1N 1O 2 G 0300.00 5000.00 1000.00 1 0.05486893E+02 0.04218065E-01-0.01649143E-04 0.02971877E-08-0.02021148E-12 2 -0.01126865E+06-0.02997002E+02 0.02290413E+02 0.01409922E+00-0.01367872E-03 3 0.07498780E-07-0.01876905E-10-0.01043195E+06 0.01328077E+03 4 HNO3 121286H 1N 1O 3 G 0300.00 5000.00 1000.00 1 0.07003845E+02 0.05811493E-01-0.02333789E-04 0.04288814E-08-0.02959385E-12 2 -0.01889952E+06-0.01047863E+03 0.01353185E+02 0.02220025E+00-0.01978812E-03 3 0.08773908E-07-0.01658384E-10-0.01738563E+06 0.01851868E+03 4 !§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§ !§§§§§§§§§§§§§§§§ Thermodata for OH*, CH* and CO2* §§§§§§§§§§§§§§§§§§§§§ !§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§ ! CH* Petersen CH* SDT18 H 1 C 1 G 300.00 5000.00 1200.00 1 +2.19619188E+00+2.34043357E-03-7.05849639E-07+9.00825919E-11-3.85558568E-15 2 +1.04350881E+05+9.17731364E+00+3.26787506E+00+1.59455142E-03-4.00091436E-06 3 +4.65503017E-09-1.60491694E-12+1.03930175E+05+3.04708316E+00 4 ! OH* Petersen OH* SDT18 H 1 O 1 G 300.00 5000.00 1200.00 1 +2.88272162E+00+1.01398847E-03-2.27695660E-07+2.17486548E-11-5.12777544E-16 2 +5.03010210E+04+5.59529841E+00+3.64731694E+00+1.25257954E-04-1.57633414E-06 3 +2.35110477E-09-8.59505189E-13+5.00201598E+04+1.31534766E+00 4 ! CO2* Petersen CO2* L7/88C 1.H 0.N 0.O 2.G 200.000 6000.00 1000.00 1 0.46365111E+01 0.27414569E-02-0.99589759E-06 0.16038666E-09-0.91619857E-14 2 -1.03030400E+03-0.19348955E+01 0.23568130E+01 0.89841299E-02-0.71220632E-05 3 0.24573008E-08-0.14288548E-12-3.73971000E+02 0.99009035E+01-0.47328105E+05 4 !§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§ !§§§§§§§§§§§§§§§§§§§§§§§ Thermo acroleine JetSurf §§§§§§§§§§§§§§§§§§§§§§§§ !§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§ CH3CHCHCHO SDT18 H 6 O 1 C 4 G 290.00 3000.00 1200.00 1 +1.98824772E+01-2.09194768E-02+4.45409525E-05-2.60390905E-08+4.86855187E-12 2 -1.95974109E+04-7.20255479E+01-1.03191977E+00+3.63955116E-02-2.92179941E-06 3 -1.79277739E-08+7.98700215E-12-1.41852281E+04+3.53656056E+01 4 !§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§ !§§§§§§§§§§§§§§ Thermo acroleine, G. Blanquart, no internal rotor §§§§§§§§§§§ !§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§ C2H3CHO G3B3H 4.C 3.O 1.N 0.G 300.000 3000.000 1000.00 1 1.29657551E+00 2.72986776E-02-1.59475123E-05 4.45066114E-09-4.79033268E-13 2 -9.78509496E+03 1.88469805E+01 1.35468752E+00 2.51786832E-02-6.38495412E-06 3 -8.54691990E-09 5.01787204E-12-9.82071494E+03 1.87425730E+01 1.41497835E+04 4 C2H3CO G3B3H 3.C 3.O 1.N 0.G 300.000 3000.000 1000.00 1 3.17850438E+00 2.03364037E-02-1.16152012E-05 3.18296874E-09-3.37744056E-13 2 8.86949716E+03 1.05296724E+01 1.81822394E+00 2.47165506E-02-1.47624622E-05 3 1.77817166E-09 1.19444752E-12 9.13355208E+03 1.72048582E+01 1.42121470E+04 4 CHCHCHO G3B3H 3.C 3.O 1.N 0.G 300.000 3000.000 1000.00 1 3.83986836E+00 1.94238840E-02-1.10248390E-05 3.00026779E-09-3.16292866E-13 2 1.97221648E+04 6.93382406E+00 1.31518847E+00 2.87626171E-02-2.27393898E-05 3 8.51188934E-09-9.27416944E-13 2.02266478E+04 1.92078110E+01 1.42727804E+04 4 CH2CCHO G3B3H 3.C 3.O 1.N 0.G 300.000 3000.000 1000.00 1 3.33220805E+00 2.05165104E-02-1.18373717E-05 3.26017446E-09-3.46707274E-13 2 2.03646676E+04 1.09328650E+01 2.78203018E+00 2.13458425E-02-9.29874587E-06 3 -2.10436204E-09 2.20004916E-12 2.04857536E+04 1.37862038E+01 1.52384153E+04 4 !§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§ !§§§§§§§§§§§§§§§§§ Thermodata from The Caltech mec §§§§§§§§§§§§§§§§§§§§§ !§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§ C2 C 20 00 00 0G 300.00 5000.00 1000.00 1 0.04135978E+02 0.06531618E-03 0.01837099E-05-0.05295085E-09 0.04712137E-13 2 0.09967272E+06 0.07472923E+01 0.06996045E+02-0.07400601E-01 0.03234703E-04 3 0.04802535E-07-0.03295917E-10 0.09897487E+06-0.13862268E+02 4 ! ** Thermodynamic properties taken from ** ! ! GRI-MECH Version 3.0 ! C L11/88C 1 00 00 00G 200.000 3500.000 1000.000 1 2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2 8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3 -7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 6.53589500E+03 4 ! CAS# : 3315-37-5 CH TPIS79C 1H 1 00 00G 200.000 3500.000 1000.000 1 2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2 7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3 3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 8.62500000E+03 4 ! CAS# : 2465-56-7 T-CH2 L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1 2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2 4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3 -3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 1.00274170E+04 4 ! CAS# : 2465-56-7 S-CH2 L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1 2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2 5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3 -6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 9.93967200E+03 4 ! CAS# : 630-08-0 CO TPIS79C 1O 1 00 00G 200.000 3500.000 1000.000 1 2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2 -1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3 9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 8.67100000E+03 4 ! CAS# : 124-38-9 CO2 L 7/88C 1O 2 00 00G 200.000 3500.000 1000.000 1 3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2 -4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3 2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 9.36546900E+03 4 ! CAS# : 2597-44-6 HCO L12/89H 1C 1O 1 00G 200.000 3500.000 1000.000 1 2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2 4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3 -1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 9.98945000E+03 4 ! CAS# : 50-00-0 CH2O L 8/88H 2C 1O 1 00G 200.000 3500.000 1000.000 1 1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2 -1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3 -3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 1.00197170E+04 4 ! CAS# : 2597-43-5 CH2OH GUNL93C 1H 3O 1 00G 200.000 3500.000 1000.000 1 3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2 -3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3 -1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 1.18339080E+04 4 ! CAS# : 2143-68-2 CH3O SDT18 H 3 O 1 C 1 G 300.00 3000.00 1200.00 1 +3.77046712E+00+7.87220197E-03-2.65692210E-06+3.94619132E-10-2.11470917E-14 2 +1.26244077E+02+2.92837784E+00+2.40884765E+00+5.00534080E-03+1.08450180E-05 3 -1.29840901E-08+4.06713829E-12+9.48140358E+02+1.18879704E+01 4 ! CAS# : 67-56-1 CH3OH L 8/88C 1H 4O 1 00G 200.000 3500.000 1000.000 1 1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2 -2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3 -7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 1.14352770E+04 4 ! CAS# : 2122-48-7 C2H L 1/91C 2H 1 00 00G 200.000 3500.000 1000.000 1 3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2 6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3 2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 1.04544720E+04 4 ! CAS# : 74-86-2 C2H2 L 1/91C 2H 2 00 00G 200.000 3500.000 1000.000 1 4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2 2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3 2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 1.00058390E+04 4 ! CAS# : 2669-89-8 C2H3 L 2/92C 2H 3 00 00G 200.000 3500.000 1000.000 1 3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2 3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3 -3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 1.05750490E+04 4 ! CAS# : 74-85-1 C2H4 L 1/91C 2H 4 00 00G 200.000 3500.000 1000.000 1 2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2 4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3 -6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 1.05186890E+04 4 ! CAS# : 2025-56-1 C2H5 L12/92C 2H 5 00 00G 200.000 3500.000 1000.000 1 1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2 1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3 -5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 1.21852440E+04 4 ! CAS# : 74-84-0 C2H6 L 8/88C 2H 6 00 00G 200.000 3500.000 1000.000 1 1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2 -1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3 -7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 1.18915940E+04 4 ! CAS# : 436-51-4 CH2CO L 5/90C 2H 2O 1 00G 200.000 3500.000 1000.000 1 4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2 -7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3 9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 1.17977430E+04 4 ! CAS# : 51095-15-9 HCCO SDT18 H 1 O 1 C 2 G 300.00 4000.00 1200.00 1 +5.62808734E+00+4.08556062E-03-1.59359682E-06+2.86298777E-10-1.94115071E-14 2 +1.93249358E+04-3.93346841E+00+2.64850363E+00+1.47225587E-02-1.63015359E-05 3 +9.53630243E-09-2.23265804E-12+2.00198218E+04+1.08366724E+01 4 ! CAS# : 32038-79-2 HCCOH SDT18 H 2 O 1 C 2 G 300.00 5000.00 1200.00 1 +5.92369599E+00+6.79258488E-03-2.56598276E-06+4.49907378E-10-2.99424353E-14 2 +7.25867044E+03-7.61146324E+00+2.45079699E+00+2.20596596E-02-2.77434352E-05 3 +1.86450406E-08-4.86850786E-12+7.91169085E+03+8.84684926E+00 4 ! CAS# : 2143-61-5 N-C3H7 SDT18 H 7 C 3 G 290.00 5000.00 1200.00 1 +7.70379110E+00+1.60419613E-02-5.28183346E-06+7.62598307E-10-3.93578357E-14 2 +8.29718895E+03-1.54853127E+01+2.86249909E-01+3.20252872E-02-1.43024102E-05 3 -3.31468536E-10+1.46417616E-12+1.07050054E+04+2.42711990E+01 4 ! CAS# : 74-98-6 C3H8 SDT18 H 8 C 3 G 300.00 5000.00 1200.00 1 +7.53383893E+00+1.88727422E-02-6.27213187E-06+9.14821315E-10-4.78432927E-14 2 -1.64694698E+04-1.78921611E+01+4.63328044E-01+3.02707210E-02-4.98107073E-06 3 -8.61581294E-09+3.81150487E-12-1.39150305E+04+2.11201251E+01 4 ! ** Thermodynamic properties taken from ** ! ! Alexander Burcat and Branko Ruscic ! Ideal Gas Thermochemical Database with updates from Active Thermochemical Tables ! ! ; 21 July 2008. ! mirrored at ! ; 21 July 2008. ! ! CAS# : 2229-07-4 CH3 METHYL IU0702C 1H 3 0 0G 200.000 6000.000 1000.000 1 2.97812060E+00 5.79785200E-03-1.97558000E-06 3.07297900E-10-1.79174160E-14 2 1.65095130E+04 4.72247990E+00 3.65717970E+00 2.12659790E-03 5.45838830E-06 3 -6.61810030E-09 2.46570740E-12 1.64227160E+04 1.67353540E+00 1.76439350E+04 4 ! CAS# : 2143-58-0 CH3O2 PEROXYMETH T04/02C 1H 3O 2 0G 200.000 6000.000 1000.000 1 5.92505819E+00 9.00194542E-03-3.24254309E-06 5.24362718E-10-3.14263003E-14 2 -1.53258958E+03-4.93669747E+00 4.76597792E+00-3.51077148E-03 4.54394152E-05 3 -5.66763729E-08 2.21591482E-11-4.82401289E+02 4.76095141E+00 1.08244503E+03 4 ! CAS# : 74-82-8 CH4 g 8/99C 1H 4 0 0G 200.000 6000.000 1000.000 1 1.65326226E+00 1.00263099E-02-3.31661238E-06 5.36483138E-10-3.14696758E-14 2 -1.00095936E+04 9.90506283E+00 5.14911468E+00-1.36622009E-02 4.91453921E-05 3 -4.84246767E-08 1.66603441E-11-1.02465983E+04-4.63848842E+00-8.97226656E+03 4 ! CAS# : 2143-69-3 H2C2 L12/89H 2C 2 0 0G 200.000 6000.000 1000.000 1 4.27803400E+00 4.75628040E-03-1.63010090E-06 2.54628060E-10-1.48863790E-14 2 4.83166880E+04 6.40237010E-01 3.28154830E+00 6.97647910E-03-2.38552440E-06 3 -1.21044320E-09 9.81895450E-13 4.86217940E+04 5.92039100E+00 4.98872660E+04 4 ! CAS# : 12071-23-7 C2O g 8/00C 2O 1 0 0G 200.000 6000.000 1000.000 1 5.42468378E+00 1.85393945E-03-5.17932956E-07 6.77646230E-11-3.53315237E-15 2 3.31537194E+04-3.69608405E+00 2.86278214E+00 1.19701204E-02-1.80851222E-05 3 1.52777730E-08-5.20063163E-12 3.37501779E+04 8.89759099E+00 3.50037063E+04 4 ! CAS # 67-64-1 CH3COCH3 acetone ATcT AC 3H 6O 1 0G 200.000 6000.000 1000.000 1 7.29796974E+00 1.75656913E-02-6.31678065E-06 1.02025553E-09-6.10903592E-14 2 -2.95368927E+04-1.27591704E+01 5.55638920E+00-2.83863547E-03 7.05722951E-05 3 -8.78130984E-08 3.40290951E-11-2.78325393E+04 2.31960221E+00-2.58360384E+04 4 ! CAS# : 2154-62-3 C4H7 3butene-1yl T05/04C 4H 7 0 0G 200.000 6000.000 1000.000 1 8.49073768E+00 1.91056974E-02-6.74370664E-06 1.07343267E-09-6.36251837E-14 2 2.04659294E+04-1.74555814E+01 5.07355313E+00 5.27619329E-03 6.23441322E-05 3 -8.54203458E-08 3.45890031E-11 2.24615054E+04 5.60318035E+00 2.46070249E+04 4 ! ** Thermodynamic properties taken from ** ! ! Lawrence Livermore n-Heptane Mechanism - ver 2c ! ! "A Comprehensive Modeling Study of n-Heptane Oxidation" ! Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K. ! Combustion and Flame 114:149-177 (1998). ! ! UCRL-WEB-204236 ! Review and release date: May 19, 2004. ! C2H5O RADICAL IU2/03C 2.H 5.O 1. 0.G 200.000 6000.000 1000.000 1 0.66889982E+01 0.13125676E-01-0.47038840E-05 0.75858552E-09-0.45413306E-13 2 -0.47457832E+04-0.96983755E+01 0.43074268E+01 0.64147205E-02 0.31139714E-04 3 -0.43314083E-07 0.17276184E-10-0.34027524E+04 0.59025837E+01-0.16357022E+04 4 C3H5O 000000N 0C 3H 5O 1G 300 5000 1000 1 3.39074577E+00 2.41301620E-02-1.13650894E-05 1.97900938E-09 0.00000000E+00 2 9.00757452E+03 1.03459501E+01 1.19822582E+00 3.05579837E-02-1.80630276E-05 3 4.86150033E-09-4.19854562E-13 9.58217784E+03 2.15566221E+01 0.00000000E+00 4 ! CAS# : 106-98-9 P-C4H8 000000N 0C 4H 8O 0G 300 5000 1000 1 3.04470367E+00 3.27451765E-02-1.45363237E-05 2.39744017E-09 0.00000000E+00 2 -2.52177534E+03 1.00151514E+01-8.31372089E-01 4.52580978E-02-2.93658559E-05 3 1.00220436E-08-1.43191680E-12-1.57875035E+03 2.95084236E+01 0.00000000E+00 4 ! CAS# : 2492-36-6 or 2348-55-2 P-C4H9 000000N 0C 4H 9O 0G 300 5000 1000 1 3.81812330E+00 3.40790489E-02-1.49135433E-05 2.43205247E-09 0.00000000E+00 2 6.65901304E+03 7.30417607E+00-4.37779725E-01 4.78972364E-02-3.14023159E-05 3 1.09786472E-08-1.62010664E-12 7.68945248E+03 2.86852732E+01 0.00000000E+00 4 ! ** Thermodynamic properties taken from ** ! ! Lawrence Livermore Iso-Octane Mechanism - ver 2e ! ! Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K. ! "A Comprehensive Modeling Study of iso-Octane Oxidation" ! Combustion and Flame 129:253-280 (2002). ! ! UCRL-WEB-204236 ! Review and release date: May 19, 2004. ! I-C3H7 000000N 0C 3H 7O 0G 300 5000 1000 1 5.30597255E+00 1.89854588E-02-6.74315384E-06 1.07993730E-09-6.42785036E-14 2 7.78748910E+03-2.23233935E+00 5.47421257E+00-8.42536682E-03 8.04607759E-05 3 -9.49287824E-08 3.59830971E-11 9.04939013E+03 3.40542323E+00 1.08473019E+04 4 ! CAS# : 4170-30-3 I-C3H5CHO 000000N 0C 4H 6O 1G 300 5000 1000 1 7.19597854E+00 2.49956291E-02-1.10451332E-05 1.80920430E-09 0.00000000E+00 2 -1.72891601E+04-1.12990296E+01 6.27183793E-01 4.66780254E-02-3.74430631E-05 3 1.58330542E-08-2.73952155E-12-1.57203117E+04 2.16034294E+01 0.00000000E+00 4 ! CAS# : 15157-95-6 I-C4H7 000000N 0C 4H 7O 0G 300 5000 1000 1 4.86718299E+00 2.75411161E-02-1.19816020E-05 1.93828198E-09 0.00000000E+00 2 1.34120718E+04-1.04709781E+00-7.20881697E-04 4.36495730E-02-3.16385877E-05 3 1.23984983E-08-2.04378360E-12 1.45717785E+04 2.33234340E+01 0.00000000E+00 4 ! CAS# : 309966-76-5 I-C4H7O 000000N 0C 4H 7O 1G 300 5000 1000 1 4.69209202E+00 3.18284586E-02-1.46589391E-05 2.50217365E-09 0.00000000E+00 2 4.11802116E+03 4.48457419E+00 1.74700687E+00 4.07783436E-02-2.44750243E-05 3 7.06502958E-09-7.51570589E-13 4.86979233E+03 1.94535999E+01 0.00000000E+00 4 ! CAS# : 115-11-7 I-C4H8 000000N 0C 4H 8O 0G 300 5000 1000 1 2.86958571E+00 3.29649207E-02-1.46431210E-05 2.41629691E-09 0.00000000E+00 2 -4.22675236E+03 9.39239621E+00 9.38433173E-01 3.90547287E-02-2.16437148E-05 3 5.87267077E-09-6.14435479E-13-3.74817891E+03 1.91442985E+01 0.00000000E+00 4 ! CAS# : 1605-73-8 T-C4H9 000000N 0C 4H 9O 0G 300 5000 1000 1 -1.58631603E+00 4.22347506E-02-1.93281324E-05 3.25653506E-09 0.00000000E+00 2 4.56608047E+03 3.55114583E+01-2.73729203E+00 4.55390345E-02-2.26390939E-05 3 4.56951052E-09-1.55321795E-13 4.87138887E+03 4.14144877E+01 0.00000000E+00 4 ! CAS# : 3141-58-0 or 26397-42-2 T-C4H9O 000000N 0C 4H 9O 1G 300 5000 1000 1 6.29676884E+00 3.48948567E-02-1.53075119E-05 2.49415763E-09 0.00000000E+00 2 -1.53396915E+04-7.64896367E+00-7.70464068E-01 5.81926660E-02-4.36197921E-05 3 1.74942219E-08-2.91836040E-12-1.36502805E+04 2.77576513E+01 0.00000000E+00 4 ! ** Thermodynamic properties taken from ** ! ! "Chemical mechanism for high temperature combustion of engine relevant fuels ! with emphasis on soot precursors" ! G. Blanquart, P. Pepiot-Desjardins, and H. Pitsch ! Comb. Flame - Volume 156, Issue 3, March 2009, Pages 588-607 ! ! Optimized geometries with B3LYP/6-311++G** ! Internal decgrees of rotation treated as in JPCA 2007 ! ! DfH : heat of formation at 298K ! Cp : heat capacity at 298K ! S : entropy at 298K ! ! Enthalpy of formation computed with G3MP2B3 ! =========================================== ! CAS# : 67152-18-5 ! DfH = 544.53 kJ/mol, Cp = 66.85 J/mol/K, S = 257.24 J/mol/K C3H2 G3B3 H 2C 3O 0N 0G 300.000 3000.000 1000.000 1 7.67920588E+00 3.85560826E-03-8.23429967E-07-6.18108592E-11 2.93114202E-14 2 6.29136323E+04-1.42211873E+01 4.52861333E+00 1.77565501E-02-2.54882946E-05 3 2.01674629E-08-6.28544707E-12 6.35410087E+04 8.09423748E-01 1.47345689E+04 4 ! CAS# : 624-67-9 ! DfH = 126.79 kJ/mol, Cp = 63.73 J/mol/K, S = 275.12 J/mol/K C3H2O G3B3 H 2C 3O 1N 0G 300.000 3000.000 1000.000 1 5.51551710E+00 1.20296564E-02-6.09058988E-06 1.48866261E-09-1.42588474E-13 2 1.29567538E+04-2.05439127E+00 1.89401982E+00 2.66301486E-02-2.97185216E-05 3 1.94290386E-08-5.43402767E-12 1.37271761E+04 1.55182339E+01 1.38364944E+04 4 ! Enthalpy of formation taken from experiments ! ============================================ ! CAS# : 75-07-0 ! DfH = -170.70 kJ/mol, Cp = 56.05 J/mol/K, S = 263.06 J/mol/K CH3CHO G3B3 H 4C 2O 1N 0G 300.000 3000.000 1000.000 1 2.68543112E+00 1.76802373E-02-8.65402739E-06 2.03680589E-09-1.87630935E-13 2 -2.21653701E+04 1.11635653E+01 1.40653856E+00 2.16984438E-02-1.47573265E-05 3 7.30435478E-09-2.09119467E-12-2.17973223E+04 1.77513265E+01 1.34501584E+04 4 ! CAS# : 2932-78-7 ! DfH = 339.00 kJ/mol, Cp = 62.91 J/mol/K, S = 254.55 J/mol/K C3H3 G3B3 H 3C 3O 0N 0G 300.000 3000.000 1000.000 1 6.14915291E+00 9.34063166E-03-3.75055354E-06 6.90156316E-10-4.60824994E-14 2 3.83854848E+04-7.45345215E+00 1.40299238E+00 3.01773327E-02-3.98449373E-05 3 2.93534629E-08-8.70554579E-12 3.93108220E+04 1.51527845E+01 1.32756763E+04 4 ! CAS# : 463-49-0 ! DfH = 190.90 kJ/mol, Cp = 59.10 J/mol/K, S = 243.32 J/mol/K A-C3H4 G3B3 H 4C 3O 0N 0G 300.000 3000.000 1000.000 1 2.56128757E+00 1.95080128E-02-1.04061366E-05 2.70165173E-09-2.75074329E-13 2 2.13894289E+04 9.20550397E+00 3.68928265E-01 2.89351397E-02-2.44386408E-05 3 1.12547166E-08-2.03040262E-12 2.17585256E+04 1.95267211E+01 1.25979025E+04 4 ! CAS# : 74-99-7 ! DfH = 185.40 kJ/mol, Cp = 60.88 J/mol/K, S = 247.91 J/mol/K P-C3H4 G3B3 H 4C 3O 0N 0G 300.000 3000.000 1000.000 1 2.81460543E+00 1.85524496E-02-9.55026768E-06 2.39951370E-09-2.37485257E-13 2 2.07010771E+04 8.60604972E+00 1.46175323E+00 2.46026602E-02-1.90219395E-05 3 8.60363422E-09-1.66729240E-12 2.09209793E+04 1.49262585E+01 1.30043710E+04 4 ! CAS# : 1981-80-2 ! DfH = 166.1 kJ/mol, Cp = 63.37 J/mol/K, S = 258.61 J/mol/K A-C3H5 G3B3 H 5C 3O 0N 0G 300.000 3000.000 1000.000 1 2.28794927E+00 2.36401575E-02-1.27891450E-05 3.36838540E-09-3.47449449E-13 2 1.83033514E+04 1.14063418E+01-1.03516444E+00 3.75043366E-02-3.26381242E-05 3 1.47662613E-08-2.43741154E-12 1.88792254E+04 2.71451071E+01 1.27188954E+04 4 ! CAS# : 115-07-1 ! DfH = 19.70 kJ/mol, Cp = 65.09 J/mol/K, S = 266.77 J/mol/K C3H6 G3B3 H 6C 3O 0N 0G 300.000 3000.000 1000.000 1 4.71697982E-01 2.89513070E-02-1.56601819E-05 4.11443199E-09-4.23075141E-13 2 1.12603387E+03 2.15237289E+01-2.29261670E-03 3.10261065E-02-1.67151548E-05 3 1.89594170E-09 1.24957915E-12 1.13437406E+03 2.35719601E+01 1.37075717E+04 4 ! Enthalpy of formation from published articles ! ============================================= ! Senosian, Klippenstein & Miller 2006 ! CAS# : 6912-06-7 ! DfH = 18.74 kJ/mol, Cp = 53.75 J/mol/K, S = 259.50 J/mol/K CH2CHO G3B3 H 3C 2O 1N 0G 300.000 3000.000 1000.000 1 2.42606357E+00 1.72400021E-02-9.77132119E-06 2.66555672E-09-2.82120078E-13 2 8.33106990E+02 1.26038737E+01 1.09685733E+00 2.20228796E-02-1.44583444E-05 3 3.00779578E-09 6.08992877E-13 1.06943322E+03 1.90094813E+01 1.18831744E+04 4 ! Klippenstein & Miller 2005 ! CAS# : 460-12-8 ! DfH = 463.59 kJ/mol, Cp = 71.86 J/mol/K, S = 247.64 J/mol/K C4H2 G3B3 H 2C 4O 0N 0G 300.000 3000.000 1000.000 1 9.75839793E+00 3.78873223E-03 3.06142015E-07-6.33655024E-10 1.12930032E-13 2 5.22698696E+04-2.79084005E+01 1.73325212E-01 4.53949030E-02-7.30123830E-05 3 5.95251736E-08-1.87484716E-11 5.42239385E+04 1.80184355E+01 1.39971242E+04 4 ! CAS# : 2810-61-9 ! DfH = 547.27 kJ/mol, Cp = 72.24 J/mol/K, S = 283.58 J/mol/K N-C4H3 G3B3 H 3C 4O 0N 0G 300.000 3000.000 1000.000 1 7.25330164E+00 1.19580846E-02-5.26715675E-06 1.09981875E-09-8.84016751E-14 2 6.28977574E+04-1.05283126E+01-3.55175031E-02 4.30508503E-02-5.75729147E-05 3 4.15883142E-08-1.20750857E-11 6.43506593E+04 2.43816855E+01 1.45122794E+04 4 ! CAS# : 63707-54-0 ! DfH = 499.15 kJ/mol, Cp = 78.69 J/mol/K, S = 289.13 J/mol/K I-C4H3 G3B3 H 3C 4O 0N 0G 300.000 3000.000 1000.000 1 7.29283596E+00 1.21664949E-02-5.50925306E-06 1.19291350E-09-1.00493092E-13 2 5.71961011E+04-1.05737251E+01 3.02566263E+00 3.04693624E-02-3.68345185E-05 3 2.60035352E-08-7.62154351E-12 5.80551505E+04 9.87268458E+00 1.67101207E+04 4 ! Wheeler, Allen & Schaefer 2004 ! CAS# : 687-97-4 ! DfH = 295.00 kJ/mol, Cp = 72.70 J/mol/K, S = 278.25 J/mol/K C4H4 G3B3 H 4C 4O 0N 0G 300.000 3000.000 1000.000 1 4.97237210E+00 1.93139904E-02-9.81196508E-06 2.43005054E-09-2.37099738E-13 2 3.30561454E+04-6.23055157E-01-2.31343354E-01 4.11814497E-02-4.47624056E-05 3 2.75434157E-08-7.06376813E-12 3.40632704E+04 2.42662442E+01 1.44647417E+04 4 ! Enthalpy of formation evaluated from isodesmic reactions ! ======================================================== ! CAS# : 6067-68-1 ! DfH = 271.74 kJ/mol, Cp = 65.12 J/mol/K, S = 271.24 J/mol/K S-C3H5 G3B3 H 5C 3O 0N 0G 300.000 3000.000 1000.000 1 2.02509360E+00 2.35513249E-02-1.28254556E-05 3.39579222E-09-3.51794724E-13 2 3.11812042E+04 1.46653302E+01 3.13106581E-01 3.18769663E-02-2.53420013E-05 3 1.02999073E-08-1.35301854E-12 3.13767683E+04 2.23728832E+01 1.37214139E+04 4 ! CAS# : 15552-77-9 ! DfH = 254.55 kJ/mol, Cp = 65.05 J/mol/K, S = 273.28 J/mol/K T-C3H5 G3B3 H 5C 3O 0N 0G 300.000 3000.000 1000.000 1 3.15893724E+00 2.04649335E-02-1.00947812E-05 2.41157382E-09-2.26535162E-13 2 2.87351148E+04 8.93041515E+00 8.80980628E-01 2.96361924E-02-2.52725602E-05 3 1.43651816E-08-3.89566621E-12 2.92321259E+04 2.00163594E+01 1.40189719E+04 4 ! Enthalpy of formation from published articles ! ============================================= ! Wheeler, Allen & Schaefer 2004 ! CAS# : 106-99-0 ! DfH = 111.13 kJ/mol, Cp = 80.72 J/mol/K, S = 278.84 J/mol/K ! Hindered Rotor : J. Chem. Phys. 125, 049902 (2006); DOI:10.1063/1.2219449 C4H6 G3B3 H 6C 4O 0N 0G 300.000 3000.000 1000.000 1 -8.99531092E+00 6.01715069E-02-4.20057758E-05 1.33330056E-08-1.57423690E-12 2 1.49296107E+04 7.11866909E+01 4.01336263E+00 4.44626850E-03 7.80683019E-05 3 -1.11674129E-07 4.60753846E-11 1.14807231E+04 6.77079654E+00 1.52139280E+04 4 ! CAS# : 86181-68-2 ! DfH = 363.04 kJ/mol, Cp = 77.44 J/mol/K, S = 305.68 J/mol/K N-C4H5 G3B3 H 5C 4O 0N 0G 300.000 3000.000 1000.000 1 4.87674639E+00 2.27534299E-02-1.17714698E-05 2.95251455E-09-2.91456566E-13 2 4.11081097E+04 2.21507772E+00-1.16849950E+00 4.79006074E-02-5.12377002E-05 3 3.06244264E-08-7.59906965E-12 4.22787216E+04 3.11630273E+01 1.56214077E+04 4 ! CAS# : 108179-96-0 ! DfH = 318.22 kJ/mol, Cp = 79.53 J/mol/K, S = 292.35 J/mol/K I-C4H5 G3B3 H 5C 4O 0N 0G 300.000 3000.000 1000.000 1 4.34643669E+00 2.45761440E-02-1.30953685E-05 3.38848125E-09-3.43519633E-13 2 3.58709780E+04 3.29579091E+00-3.31905498E-01 4.40163876E-02-4.27690246E-05 3 2.31284316E-08-5.17171519E-12 3.67510686E+04 2.56362838E+01 1.55688047E+04 4 ! Enthalpy of formation evaluated from isodesmic reactions ! ======================================================== ! CAS# : 53561-65-2 ! DfH = 810.40 kJ/mol, Cp = 64.54 J/mol/K, S = 265.22 J/mol/K C4H G3B3 H 1C 4O 0N 0G 300.000 3000.000 1000.000 1 7.44964925E+00 5.23173174E-03-1.96340383E-06 3.00667811E-10-1.16121546E-14 2 9.48282437E+04-1.24961267E+01 3.23559253E+00 2.27091533E-02-3.18443291E-05 3 2.44864804E-08-7.57986440E-12 9.57310953E+04 7.90671244E+00 1.42589122E+04 4 !§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§ !§§§§§§§§§§§§§§§§§§§§§ Thermodata from Le Cong §§§§§§§§§§§§§§§§§§§§§§§§§ !§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§§ !THERMO ! 300.000 1000.000 5000.000 CH3NO C 1H 3N 1O 1G 0300.00 4000.00 1500.00 1 0.08820547E+02 0.03706233E-01-0.02894741E-05-0.01897910E-08 0.03237544E-12 2 0.05362862E+05-0.02213220E+03 0.02109955E+02 0.01517822E+00-0.07071789E-04 3 0.01510611E-07-0.01604204E-11 0.08293612E+05 0.01569702E+03 4 CH3NO2 SDT18 N 1 H 3 O 2 C 1G 300.00 4000.00 1200.00 1 +7.25773356E+00+9.74296914E-03-3.30010113E-06+4.97638151E-10-2.73114242E-14 2 -1.22752433E+04-1.26511501E+01+1.46899822E+00+1.97885559E-02-3.68463822E-06 3 -6.38992216E-09+2.95757902E-12-1.02550512E+04+1.90334583E+01 4 CH3ONO SDT18 N 1 H 3 O 2 C 1G 300.00 4000.00 1700.00 1 +1.13612211E+01+4.15945538E-03-4.14626356E-07-1.69499740E-10+3.02860702E-14 2 -1.28241654E+04-3.54664282E+01+1.83620686E+00+2.42428528E-02-1.66020502E-05 3 +5.78165842E-09-8.16584347E-13-9.16384324E+03+1.66556058E+01 4 CH3ONO2 SDT18 N 1 H 3 O 3 C 1G 300.00 4000.00 1700.00 1 +1.43617856E+01+4.11240410E-03-5.11395086E-07-1.49622005E-10+3.01196673E-14 2 -1.97356950E+04-5.13329988E+01+1.20193399E+00+3.18456918E-02-2.27086907E-05 3 +7.89027374E-09-1.08775020E-12-1.46998494E+04+2.06509988E+01 4 H2CNO2 C 1H 2N 1O 2G 0300.00 4000.00 1500.00 1 0.01127481E+03 0.02584711E-01-0.03934331E-05-0.05614969E-09 0.01392400E-12 2 0.01360470E+06-0.03461951E+03 0.01165696E+02 0.02890490E+00-0.02817663E-03 3 0.01387569E-06-0.02727595E-10 0.01694546E+06 0.01888293E+03 4 CN C 1N 1 G 0300.00 5000.00 1000.00 1 0.03720120E+02 0.01518351E-02 0.01987381E-05-0.03798371E-09 0.01328230E-13 2 0.05111626E+06 0.02888597E+02 0.03663204E+02-0.01156529E-01 0.02163409E-04 3 0.01854208E-08-0.08214695E-11 0.05128118E+06 0.03739016E+02 4 CNO C 1N 1O 1 G 0300.00 4000.00 1500.00 1 0.06328598E+02 0.07390401E-02-0.01110761E-05-0.01846498E-09 0.04400816E-13 2 0.04683387E+06-0.09091839E+02 0.03819863E+02 0.06416255E-01-0.05303312E-04 3 0.02308211E-07-0.04256414E-11 0.04775979E+06 0.04507300E+02 4 H2CN H 2C 1N 1 G 0300.00 4000.00 1000.00 1 0.05209703E+02 0.02969291E-01-0.02855589E-05-0.01635550E-08 0.03043259E-12 2 0.02767711E+06-0.04444478E+02 0.02851661E+02 0.05695233E-01 0.01071140E-04 3 -0.01622612E-07-0.02351108E-11 0.02863782E+06 0.08992751E+02 4 HCN H 1C 1N 1 G 0300.00 4000.00 1000.00 1 0.03426457E+02 0.03924190E-01-0.01601138E-04 0.03161966E-08-0.02432850E-12 2 0.01485552E+06 0.03607795E+02 0.02417787E+02 0.09031856E-01-0.01107727E-03 3 0.07980141E-07-0.02311141E-10 0.01501044E+06 0.08222891E+02 4 HCNO H 1C 1N 1O 1G 0250.00 4000.00 1000.00 1 0.06692412E+02 0.02368360E-01-0.02371510E-05-0.01275503E-08 0.02407137E-12 2 0.01694737E+06-0.01245434E+03 0.03184859E+02 0.09752316E-01-0.01280203E-04 3 -0.06163104E-07 0.03226275E-10 0.01797907E+06 0.06123844E+02 4 HOCN H 1C 1N 1O 1G 0300.00 4000.00 1400.00 1 0.06022112E+02 0.01929530E-01-0.01455029E-05-0.01045811E-08 0.01794814E-12 2 -0.04040321E+05-0.05866433E+02 0.03789424E+02 0.05387981E-01-0.06518270E-05 3 -0.01420164E-07 0.05367969E-11-0.03135335E+05 0.06667052E+02 4 NCO C 1N 1O 1 G 0300.00 4000.00 1400.00 1 0.06072346E+02 0.09227829E-02-0.09845574E-06-0.04764123E-09 0.09090445E-13 2 0.01359820E+06-0.08507293E+02 0.03359593E+02 0.05393239E-01-0.08144585E-05 3 -0.01912868E-07 0.07836794E-11 0.01462809E+06 0.06549694E+02 4 C2H5O2 SDT18 H 5 O 2 C 2 G 300.00 5000.00 1200.00 1 +7.82723528E+00+1.53475765E-02-5.81116023E-06+1.04657354E-09-7.15259015E-14 2 -4.55036780E+03-1.27189932E+01+2.59989227E+00+2.42958598E-02-5.85507145E-06 3 -5.42216683E-09+2.69208262E-12-2.71698074E+03+1.59302863E+01 4 HNCO H 1C 1N 1O 1G 0300.00 4000.00 1400.00 1 0.06545307E+02 0.01965760E-01-0.01562664E-05-0.01074318E-08 0.01874680E-12 2 -0.01664773E+06-0.01003880E+03 0.03858467E+02 0.06390342E-01-0.09016628E-05 3 -0.01898224E-07 0.07651380E-11-0.01562343E+06 0.04882493E+02 4 NCN C 1N 2 G 0300.00 4000.00 1500.00 1 0.06652121E+02 0.06108034E-02-0.01389727E-05 0.02695549E-10 0.01669944E-13 2 0.05172403E+06-0.01138517E+03 0.03101270E+02 0.09981674E-01-0.09920701E-04 3 0.04758919E-07-0.08968626E-11 0.05285757E+06 0.07317579E+02 4 C2N2 SDT18 N 2 C 2 G 300.00 5000.00 1200.00 1 +6.54791195E+00+3.98485876E-03-1.63430359E-06+3.03879163E-10-2.11115442E-14 2 +3.49059221E+04-9.73789256E+00+4.56913109E+00+9.65281602E-03-7.57954076E-06 3 +2.98487475E-09-4.52432285E-13+3.54488112E+04+4.50181035E-01 4 END