# # Generated from file Wang_12_19_05.mech # by ck2cti on Thu Jan 12 10:24:28 2006 # units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") ideal_gas(name = "gas", elements = " O H C N Ar ", species = """ AR N2 H C CH CH2 CH2* CH3 O OH C2H H2CC C2H3 C2H5 HCO CH2O CH2OH CH3O HO2 C3H2 C3H3 C2O HCCO aC3H5 CH3CCH2 CH3CHCH nC3H7 iC3H7 CH3CO CH2OCH n-C4H3 i-C4H3 n-C4H5 i-C4H5 C4H5-2 C4H7 CH2CHCO C5H5 CH2CHCHCHO CH3CHCHCO C6H3 A1- C5H5O C5H4OH A1CH2 C6H5O H2 CH4 H2O C2H2 C2H4 CO C2H6 CH3OH O2 H2O2 pC3H4 aC3H4 cC3H4 C3H6 CH2CO HCCOH CH2CHO CH3CHO CH2OCH2 C3H8 CO2 C4H2 C4H4 C4H6 C4H612 C4H6-2 C4H81 C2H3CHO CH3CHOCH2 CH3CH2CHO CH3COCH3 C5H6 H2C4O C4H4O C2H3CHOCH2 C4H6O23 CH3CHCHCHO C4H6O25 C6H2 l-C6H4 c-C6H4 A1 C5H4O A1CH3 C6H5OH A1C2H A1C2H3 A2 """, reactions = "all", initial_state = state(temperature = 300.0, pressure = OneAtm) ) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- species(name = "AR", atoms = " Ar:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 2.500000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, -7.453750000E+002, 4.379674900E+000] ), NASA( [ 1000.00, 6000.00], [ 2.500000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, -7.453750000E+002, 4.379674900E+000] ) ), note = "REF ELEMENT L 6/88" ) species(name = "N2", atoms = " N:2 ", thermo = ( NASA( [ 200.00, 1000.00], [ 3.531005280E+000, -1.236609880E-004, -5.029994330E-007, 2.435306120E-009, -1.408812350E-012, -1.046976280E+003, 2.967470380E+000] ), NASA( [ 1000.00, 6000.00], [ 2.952576370E+000, 1.396900400E-003, -4.926316030E-007, 7.860101950E-011, -4.607552040E-015, -9.239486880E+002, 5.871887620E+000] ) ), note = "REF ELEMENT G 8/02" ) species(name = "H", atoms = " H:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 2.500000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, 2.547366000E+004, -4.466828500E-001] ), NASA( [ 1000.00, 6000.00], [ 2.500000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, 0.000000000E+000, 2.547366000E+004, -4.466828500E-001] ) ), note = "L 6/94" ) species(name = "C", atoms = " C:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.556391200E+000, -3.347198900E-004, 7.605910100E-007, -7.526868900E-010, 2.711795000E-013, 8.544356300E+004, 4.521881800E+000] ), NASA( [ 1000.00, 6000.00], [ 3.069922900E+000, -1.138403900E-003, 7.285799300E-007, -1.721992500E-010, 1.285522700E-014, 8.524908700E+004, 1.665305000E+000] ) ), note = "P 1/93" ) species(name = "CH", atoms = " C:1 H:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.490279500E+000, 3.196327500E-004, -1.678051400E-006, 3.152335500E-009, -1.403471600E-012, 7.079743600E+004, 2.082410000E+000] ), NASA( [ 1000.00, 6000.00], [ 2.741701900E+000, 1.307373600E-003, -1.489333100E-007, -2.296991400E-011, 3.552445900E-015, 7.105485900E+004, 6.207780000E+000] ) ), note = "P 1/93" ) species(name = "CH2", atoms = " C:1 H:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.759286900E+000, 9.907224200E-004, 2.744968500E-006, -3.801660500E-009, 1.669541200E-012, 4.600449400E+004, 1.577277100E+000] ), NASA( [ 1000.00, 6000.00], [ 3.058332400E+000, 3.273162100E-003, -1.141343300E-006, 1.837034600E-010, -1.099610000E-014, 4.619943200E+004, 5.171695100E+000] ) ), note = "P 1/93" ) species(name = "CH2*", atoms = " C:1 H:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 4.204859700E+000, -2.409513000E-003, 8.337262800E-006, -6.795442700E-009, 1.982913800E-012, 5.049591000E+004, -7.957808100E-001] ), NASA( [ 1000.00, 6000.00], [ 2.732912600E+000, 3.719468200E-003, -1.338500500E-006, 2.195021500E-010, -1.330187600E-014, 5.077412800E+004, 6.241709300E+000] ) ), note = "P 1/93" ) species(name = "CH3", atoms = " C:1 H:3 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.673987400E+000, 2.008360200E-003, 5.734293600E-006, -6.871472200E-009, 2.542400100E-012, 1.644515400E+004, 1.602692800E+000] ), NASA( [ 1000.00, 6000.00], [ 2.923248100E+000, 5.897290300E-003, -2.034962000E-006, 3.208508300E-010, -1.885803300E-014, 1.655535100E+004, 5.027187700E+000] ) ), note = "P 1/93" ) species(name = "O", atoms = " O:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 3.168267100E+000, -3.279318840E-003, 6.643063960E-006, -6.128066240E-009, 2.112659710E-012, 2.912225920E+004, 2.051933460E+000] ), NASA( [ 1000.00, 6000.00], [ 2.543636970E+000, -2.731624860E-005, -4.190295200E-009, 4.954818450E-012, -4.795536940E-016, 2.922601200E+004, 4.922294570E+000] ) ), note = "L 1/90" ) species(name = "OH", atoms = " H:1 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.983784100E+000, -2.345604900E-003, 4.487153800E-006, -3.753021100E-009, 1.319182900E-012, 3.615831900E+003, -6.899214100E-002] ), NASA( [ 1000.00, 6000.00], [ 3.024873300E+000, 7.323817300E-004, -4.954539400E-008, -1.844545400E-011, 2.230495400E-015, 3.877728900E+003, 4.829671100E+000] ) ), note = "P 1/93" ) species(name = "C2H", atoms = " C:2 H:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.883697000E+000, 1.345206500E-002, -2.858338300E-005, 2.959377200E-008, -1.097775600E-011, 6.683998500E+004, 6.248016800E+000] ), NASA( [ 1000.00, 6000.00], [ 3.357031500E+000, 4.394159900E-003, -1.627425700E-006, 2.598181600E-010, -1.518928800E-014, 6.705125800E+004, 5.595606700E+000] ) ), note = "P 1/93" ) species(name = "H2CC", atoms = " H:2 C:2 ", thermo = ( NASA( [ 200.00, 1000.00], [ 3.281548300E+000, 6.976479100E-003, -2.385524400E-006, -1.210443200E-009, 9.818954500E-013, 4.862179400E+004, 5.920391000E+000] ), NASA( [ 1000.00, 6000.00], [ 4.278034000E+000, 4.756280400E-003, -1.630100900E-006, 2.546280600E-010, -1.488637900E-014, 4.831668800E+004, 6.402370100E-001] ) ), note = "L12/89" ) species(name = "C2H3", atoms = " C:2 H:3 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.215886900E+000, 1.494084200E-003, 2.596453600E-005, -3.580161500E-008, 1.472449100E-011, 3.485929600E+004, 8.495405400E+000] ), NASA( [ 1000.00, 6000.00], [ 4.314198100E+000, 7.566018600E-003, -2.689011000E-006, 4.318938900E-010, -2.571666800E-014, 3.416786500E+004, 7.730948900E-001] ) ), note = "P 1/93" ) species(name = "C2H5", atoms = " C:2 H:5 ", thermo = ( NASA( [ 300.00, 1000.00], [ 4.299349800E+000, -4.137206000E-003, 4.959175100E-005, -5.978479300E-008, 2.300321700E-011, 1.284240200E+004, 4.737397200E+000] ), NASA( [ 1000.00, 6000.00], [ 4.183028800E+000, 1.264230800E-002, -4.546941400E-006, 7.382519200E-010, -4.432749300E-014, 1.209394500E+004, 1.418284600E+000] ) ), note = "P 1/93" ) species(name = "HCO", atoms = " C:1 H:1 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 4.222937400E+000, -3.255785000E-003, 1.381099200E-005, -1.334953100E-008, 4.351960300E-012, 3.839494600E+003, 3.386619900E+000] ), NASA( [ 1000.00, 6000.00], [ 3.637469000E+000, 3.104322600E-003, -1.139648000E-006, 1.901311900E-010, -1.170107900E-014, 3.716272700E+003, 5.123799500E+000] ) ), note = "P 1/93" ) species(name = "CH2O", atoms = " C:1 H:2 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 4.791445000E+000, -9.892649300E-003, 3.728244000E-005, -3.788605300E-008, 1.316078100E-011, -1.430893500E+004, 6.125743400E-001] ), NASA( [ 1000.00, 6000.00], [ 3.106427500E+000, 6.317570100E-003, -2.329401400E-006, 3.847502700E-010, -2.338270000E-014, -1.445594800E+004, 6.387070400E+000] ) ), note = "P 1/93" ) species(name = "CH2OH", atoms = " C:1 H:3 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.867480100E+000, 5.568156500E-003, 6.013739100E-006, -1.055108100E-008, 4.411720100E-012, -3.194119100E+003, 5.458139900E+000] ), NASA( [ 1000.00, 6000.00], [ 4.527316300E+000, 6.863887500E-003, -2.460238600E-006, 4.035289300E-010, -2.447907000E-014, -3.528574100E+003, 1.298924200E+000] ) ), note = "P 1/93" ) species(name = "CH3O", atoms = " C:1 H:3 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.108657700E+000, 7.199342900E-003, 5.382864800E-006, -7.428370400E-009, 2.096840600E-012, 9.783883300E+002, 1.314175000E+001] ), NASA( [ 1000.00, 6000.00], [ 3.760027400E+000, 7.930313600E-003, -2.730710200E-006, 4.242015900E-010, -2.449672700E-014, 1.271828100E+002, 2.973119700E+000] ) ), note = "P 1/93" ) species(name = "HO2", atoms = " H:1 O:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 4.302350600E+000, -4.749226700E-003, 2.114930200E-005, -2.425872600E-008, 9.283023800E-012, 2.944876000E+002, 3.713682700E+000] ), NASA( [ 1000.00, 6000.00], [ 4.215635800E+000, 1.782154800E-003, -2.704779100E-007, -2.816236500E-012, 2.227345700E-015, 4.762021200E+001, 2.726091800E+000] ) ), note = "P 1/93" ) species(name = "C3H2", atoms = " C:3 H:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.700178900E+000, 1.473806200E-002, -3.083964000E-006, -8.822466700E-009, 5.352941100E-012, 5.218993200E+004, 8.719103200E+000] ), NASA( [ 1000.00, 6000.00], [ 6.129560700E+000, 6.680708800E-003, -2.259217100E-006, 3.548391900E-010, -2.114076500E-014, 5.129480000E+004, -9.040829000E+000] ) ), note = "P 1/93" ) species(name = "C3H3", atoms = " C:3 H:3 ", thermo = ( NASA( [ 200.00, 1000.00], [ 1.351109270E+000, 3.274112230E-002, -4.738271350E-005, 3.763098080E-008, -1.185409230E-011, 4.010577830E+004, 1.520589240E+001] ), NASA( [ 1000.00, 6000.00], [ 7.142218800E+000, 7.619020050E-003, -2.674599500E-006, 4.249148010E-010, -2.514754150E-014, 3.890874270E+004, -1.258484360E+001] ) ), note = "T 5/97" ) species(name = "C2O", atoms = " C:2 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.365061700E+000, 8.267508900E-003, -8.829471200E-006, 5.640178200E-009, -1.568592200E-012, 3.317136700E+004, 6.729340100E+000] ), NASA( [ 1000.00, 6000.00], [ 4.954769600E+000, 2.738600900E-003, -9.550812800E-007, 1.445165200E-010, -8.120323600E-015, 3.278313700E+004, -1.218490600E+000] ) ), note = "P 1/93" ) species(name = "HCCO", atoms = " C:2 H:1 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.251175800E+000, 1.765412700E-002, -2.371381000E-005, 1.724613700E-008, -5.050614200E-012, 2.005942700E+004, 1.249327400E+001] ), NASA( [ 1000.00, 6000.00], [ 5.802075000E+000, 3.730639700E-003, -1.353574600E-006, 2.211460600E-010, -1.327062600E-014, 1.926563800E+004, -4.876437900E+000] ) ), note = "P 1/93" ) species(name = "aC3H5", atoms = " C:3 H:5 ", thermo = ( NASA( [ 300.00, 1000.00], [ 1.364314100E+000, 1.980615900E-002, 1.251710600E-005, -3.338045400E-008, 1.585794800E-011, 1.924558800E+004, 1.716849000E+001] ), NASA( [ 1000.00, 6000.00], [ 7.253064500E+000, 1.264371500E-002, -4.371910700E-006, 6.794105500E-010, -3.920625700E-014, 1.723219700E+004, -1.528160400E+001] ) ), note = "P 1/93" ) species(name = "CH3CCH2", atoms = " C:3 H:5 ", thermo = ( NASA( [ 300.00, 1000.00], [ 1.729658700E+000, 2.242121900E-002, -5.221851200E-006, -6.675824800E-009, 3.791086500E-012, 2.904073100E+004, 1.658206000E+001] ), NASA( [ 1000.00, 6000.00], [ 6.502287400E+000, 1.368832200E-002, -4.881394400E-006, 7.814182500E-010, -4.634562100E-014, 2.742424000E+004, -9.349812800E+000] ) ), note = "P 1/93" ) species(name = "CH3CHCH", atoms = " C:3 H:5 ", thermo = ( NASA( [ 300.00, 1000.00], [ 9.164013200E-001, 2.641211800E-002, -1.170655300E-005, -2.361183200E-009, 2.794073100E-012, 3.091638900E+004, 1.997848900E+001] ), NASA( [ 1000.00, 6000.00], [ 6.610685500E+000, 1.353476500E-002, -4.814284000E-006, 7.692474400E-010, -4.555713200E-014, 2.914867700E+004, -1.025858300E+001] ) ), note = "P 1/93" ) species(name = "nC3H7", atoms = " C:3 H:7 ", thermo = ( NASA( [ 300.00, 1000.00], [ 1.047094800E+000, 2.602452100E-002, 2.312958500E-006, -1.955046300E-008, 9.355119100E-012, 1.031257200E+004, 2.114444000E+001] ), NASA( [ 1000.00, 6000.00], [ 7.581963900E+000, 1.638716200E-002, -5.600786800E-006, 8.714308900E-010, -5.053973500E-014, 8.009955500E+003, -1.485848800E+001] ) ), note = "P 1/93" ) species(name = "iC3H7", atoms = " C:3 H:7 ", thermo = ( NASA( [ 300.00, 1000.00], [ 1.452985800E+000, 2.094270600E-002, 7.841303000E-006, -1.861751900E-008, 7.180221800E-012, 9.421547400E+003, 2.008227200E+001] ), NASA( [ 1000.00, 6000.00], [ 6.433579200E+000, 1.748836100E-002, -6.003867000E-006, 9.359545700E-010, -5.433017600E-014, 7.341725100E+003, -8.654704600E+000] ) ), note = "P 1/93" ) species(name = "CH3CO", atoms = " C:2 H:3 O:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 4.163425700E+000, -2.326161000E-004, 3.426782000E-005, -4.410522700E-008, 1.727561200E-011, -2.657452900E+003, 7.346828000E+000] ), NASA( [ 1000.00, 6000.00], [ 5.944773100E+000, 7.866720500E-003, -2.886588200E-006, 4.727087500E-010, -2.859986100E-014, -3.787307500E+003, -5.013675100E+000] ) ), note = "T 9/92" ) species(name = "CH2OCH", atoms = " C:2 H:3 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 1.086134900E+000, 1.284049300E-002, 2.425198300E-006, -4.477026700E-009, -2.884881500E-013, 1.591048800E+004, 3.339261400E+001] ), NASA( [ 1000.00, 6000.00], [ 5.453234500E+000, 9.808344900E-003, -4.499788700E-006, 8.855390900E-010, -6.101885500E-014, 1.398165600E+004, 7.876010700E+000] ) ), note = "P 1/93" ) species(name = "n-C4H3", atoms = " C:4 H:3 ", thermo = ( NASA( [ 300.00, 1000.00], [-3.126677400E-001, 4.688216500E-002, -6.801407800E-005, 5.308869900E-008, -1.648558800E-011, 6.247578900E+004, 2.460468600E+001] ), NASA( [ 1000.00, 6000.00], [ 8.782512500E+000, 9.215513900E-003, -3.353005300E-006, 5.463509200E-010, -3.284159000E-014, 6.050528100E+004, -1.948554800E+001] ) ), note = "P 1/93" ) species(name = "i-C4H3", atoms = " C:4 H:3 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.078442900E+000, 4.087044500E-002, -6.226083400E-005, 5.179914300E-008, -1.707954800E-011, 5.800551600E+004, 1.363634900E+001] ), NASA( [ 1000.00, 6000.00], [ 9.702095100E+000, 8.189221200E-003, -2.927637900E-006, 4.721919000E-010, -2.822059000E-014, 5.636621600E+004, -2.316519700E+001] ) ), note = "P 1/93" ) species(name = "n-C4H5", atoms = " C:4 H:5 ", thermo = ( NASA( [ 300.00, 1000.00], [ 1.611440700E-001, 3.984214200E-002, -3.402621400E-005, 1.516942200E-008, -2.472614400E-012, 4.143006600E+004, 2.354451300E+001] ), NASA( [ 1000.00, 6000.00], [ 8.787200900E+000, 1.412426200E-002, -4.981895500E-006, 7.909408200E-010, -4.662833600E-014, 3.909093200E+004, -2.066012600E+001] ) ), note = "P 1/93" ) species(name = "i-C4H5", atoms = " C:4 H:5 ", thermo = ( NASA( [ 300.00, 1000.00], [-2.617308500E-002, 3.805150700E-002, -2.767914500E-005, 7.916389900E-009, 3.493991900E-013, 3.749689800E+004, 2.442037100E+001] ), NASA( [ 1000.00, 6000.00], [ 8.482980700E+000, 1.449271800E-002, -5.132439700E-006, 8.169711000E-010, -4.825241900E-014, 3.510595500E+004, -1.960745900E+001] ) ), note = "P 1/93" ) species(name = "C4H5-2", atoms = " C:4 H:5 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.975551400E+000, 2.439959800E-002, -9.017103800E-006, -1.169464300E-010, 4.576596300E-014, 3.550267400E+004, 1.201140500E+001] ), NASA( [ 1000.00, 6000.00], [ 1.271266600E+001, 5.021592200E-003, 9.631464200E-007, -4.460775600E-010, 3.553721100E-014, 3.221214000E+004, -4.075005500E+001] ) ), note = "P 1/93" ) species(name = "C4H7", atoms = " C:4 H:7 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.848639200E-001, 3.697774000E-002, -8.655288100E-006, -1.502922900E-008, 8.983061300E-012, 2.055167500E+004, 2.449336900E+001] ), NASA( [ 1000.00, 6000.00], [ 9.268775000E+000, 1.899024800E-002, -6.695934000E-006, 1.060406300E-009, -6.234793800E-014, 1.769506400E+004, -2.365933500E+001] ) ), note = "P 1/93" ) species(name = "CH2CHCO", atoms = " C:3 H:3 O:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 3.211694670E+000, 1.184221050E-002, 1.674625820E-005, -3.069471760E-008, 1.330488160E-011, 7.128157500E+003, 1.008816630E+001] ), NASA( [ 1000.00, 6000.00], [ 6.958422270E+000, 1.071932110E-002, -3.852184940E-006, 6.220090640E-010, -3.724016400E-014, 5.648264980E+003, -1.147457860E+001] ) ), note = "T05/99" ) species(name = "C5H5", atoms = " C:5 H:5 ", thermo = ( NASA( [ 200.00, 1000.00], [-9.590371800E-001, 3.139685900E-002, 2.672379400E-005, -6.894187200E-008, 3.330185600E-011, 3.072912000E+004, 2.907281600E+001] ), NASA( [ 1000.00, 6000.00], [ 1.084406600E+001, 1.539283700E-002, -5.563042100E-006, 9.018937100E-010, -5.415653100E-014, 2.690056600E+004, -3.525494800E+001] ) ), note = "L 7/89" ) species(name = "CH2CHCHCHO", atoms = " C:4 H:5 O:1 ", thermo = ( NASA( [ 200.00, 1000.00], [-1.081998600E+000, 3.649297600E-002, -1.522559500E-005, -5.626071700E-018, 2.161137500E-021, 3.567132300E+003, 3.271425500E+001] ), NASA( [ 1000.00, 6000.00], [ 8.909679200E+000, 1.343641400E-002, -7.629773900E-007, -1.691148100E-009, 2.955404400E-013, 1.488987400E+003, -1.796624600E+001] ) ), note = "T03/97" ) species(name = "CH3CHCHCO", atoms = " C:4 H:5 O:1 ", thermo = ( NASA( [ 200.00, 1000.00], [-1.081998600E+000, 3.649297600E-002, -1.522559500E-005, -5.626071700E-018, 2.161137500E-021, 3.567132300E+003, 3.271425500E+001] ), NASA( [ 1000.00, 6000.00], [ 8.909679200E+000, 1.343641400E-002, -7.629773900E-007, -1.691148100E-009, 2.955404400E-013, 1.488987400E+003, -1.796624600E+001] ) ), note = "T03/97" ) species(name = "C6H3", atoms = " C:6 H:3 ", thermo = ( NASA( [ 300.00, 1000.00], [ 1.175912200E+000, 5.557056600E-002, -7.313601500E-005, 5.214318500E-008, -1.507372900E-011, 8.564755800E+004, 1.919244700E+001] ), NASA( [ 1000.00, 6000.00], [ 1.294468300E+001, 1.129688200E-002, -4.217081500E-006, 6.977875300E-010, -4.235136200E-014, 8.289772600E+004, -3.889850100E+001] ) ), note = "P 1/93" ) species(name = "A1-", atoms = " C:6 H:5 ", thermo = ( NASA( [ 300.00, 1000.00], [-4.903266300E+000, 5.975646200E-002, -4.554371200E-005, 1.485276700E-008, -8.713599700E-013, 3.873277800E+004, 4.654995700E+001] ), NASA( [ 1000.00, 6000.00], [ 1.055966100E+001, 1.830135900E-002, -6.560621100E-006, 1.053110700E-009, -6.261863600E-014, 3.429120400E+004, -3.390290500E+001] ) ), note = "P 1/93" ) species(name = "C5H5O", atoms = " C:5 O:1 H:5 ", thermo = ( NASA( [ 200.00, 1000.00], [ 2.304283500E-001, 3.232269100E-002, 2.890044300E-005, -7.067997700E-008, 3.340689100E-011, 8.075308200E+003, 2.533097400E+001] ), NASA( [ 1000.00, 6000.00], [ 1.260642200E+001, 1.674726000E-002, -6.109857400E-006, 9.967655700E-010, -6.011320100E-014, 3.931345500E+003, -4.260427700E+001] ) ), note = "L 7/89" ) species(name = "C5H4OH", atoms = " C:5 H:5 O:1 ", thermo = ( NASA( [ 200.00, 1000.00], [-1.282223600E+000, 4.904116000E-002, -1.368899700E-005, -2.913385800E-008, 1.900696400E-011, 8.008709800E+003, 3.079835800E+001] ), NASA( [ 1000.00, 6000.00], [ 1.336791200E+001, 1.520578500E-002, -5.459225800E-006, 8.813486600E-010, -5.277445400E-014, 3.841150600E+003, -4.592083900E+001] ) ), note = "L 8/89" ) species(name = "A1CH2", atoms = " C:7 H:7 ", thermo = ( NASA( [ 300.00, 1000.00], [ 4.856195600E-001, 3.848100500E-002, 3.294320900E-005, -7.706393500E-008, 3.546009100E-011, 2.330623000E+004, 2.352989700E+001] ), NASA( [ 1000.00, 6000.00], [ 1.460207400E+001, 2.242253000E-002, -7.881834100E-006, 1.234803900E-009, -7.158461100E-014, 1.835901100E+004, -5.472878100E+001] ) ), note = "P 1/93" ) species(name = "C6H5O", atoms = " C:6 H:5 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [-1.825689100E+000, 4.815105200E-002, -4.753708500E-006, -3.393617900E-008, 1.861666400E-011, 4.243406400E+003, 3.354141100E+001] ), NASA( [ 1000.00, 6000.00], [ 1.360418900E+001, 1.808872700E-002, -6.388217400E-006, 1.005842000E-009, -5.840192000E-014, -6.109651700E+002, -4.914340600E+001] ) ), note = "P 1/93" ) species(name = "H2", atoms = " H:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.344803500E+000, 7.976865300E-003, -1.946898800E-005, 2.014950800E-008, -7.374609800E-012, -9.178554900E+002, 6.809068600E-001] ), NASA( [ 1000.00, 6000.00], [ 3.190629800E+000, 3.089023900E-004, 1.895191200E-007, -6.701256300E-011, 5.540563800E-015, -9.044358400E+002, -2.429341600E+000] ) ), note = "P 1/93" ) species(name = "CH4", atoms = " C:1 H:4 ", thermo = ( NASA( [ 300.00, 1000.00], [ 5.146464700E+000, -1.364700300E-002, 4.912379600E-005, -4.842155900E-008, 1.665235200E-011, -1.024624600E+004, -4.626885700E+000] ), NASA( [ 1000.00, 6000.00], [ 2.429942700E+000, 8.489627500E-003, -2.334712100E-006, 2.819440400E-010, -1.275074200E-014, -1.028805800E+004, 5.662582800E+000] ) ), note = "P 1/93" ) species(name = "H2O", atoms = " H:2 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 4.204057200E+000, -2.075738400E-003, 6.621815700E-006, -5.600622700E-009, 1.817272200E-012, -3.029448400E+004, -8.717672200E-001] ), NASA( [ 1000.00, 6000.00], [ 2.758887300E+000, 2.804251600E-003, -6.602192300E-007, 6.607645400E-011, -2.212018000E-015, -2.991474200E+004, 6.438111600E+000] ) ), note = "P 1/93" ) species(name = "C2H2", atoms = " C:2 H:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 8.005634300E-001, 2.342147900E-002, -3.567399400E-005, 2.819035600E-008, -8.570814900E-012, 2.643009500E+004, 1.397356500E+001] ), NASA( [ 1000.00, 6000.00], [ 4.967096400E+000, 4.271217100E-003, -1.217383100E-006, 1.539920400E-010, -7.333131000E-015, 2.564955100E+004, -5.681285200E+000] ) ), note = "P 1/93" ) species(name = "C2H4", atoms = " C:2 H:4 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.955525300E+000, -7.544852400E-003, 5.703331300E-005, -6.908834500E-008, 2.696142100E-011, 5.090229000E+003, 4.113267200E+000] ), NASA( [ 1000.00, 6000.00], [ 3.980825300E+000, 1.050283100E-002, -3.727165800E-006, 5.959044700E-010, -3.533394300E-014, 4.272868600E+003, -2.078379400E-001] ) ), note = "P 1/93" ) species(name = "CO", atoms = " C:1 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.581546300E+000, -6.197164200E-004, 1.027845300E-006, 9.096763700E-010, -9.109267600E-013, -1.434398600E+004, 3.499215800E+000] ), NASA( [ 1000.00, 6000.00], [ 3.088835500E+000, 1.269439100E-003, -4.316583400E-007, 6.553274300E-011, -3.724275300E-015, -1.427975600E+004, 5.797917800E+000] ) ), note = "P 1/93" ) species(name = "C2H6", atoms = " C:2 H:6 ", thermo = ( NASA( [ 300.00, 1000.00], [ 4.284465500E+000, -5.450049800E-003, 5.980925200E-005, -7.069713600E-008, 2.680887800E-011, -1.152154800E+004, 2.695614900E+000] ), NASA( [ 1000.00, 6000.00], [ 3.961836300E+000, 1.551923800E-002, -5.573175000E-006, 9.014564000E-010, -5.394508900E-014, -1.241650300E+004, -5.043071500E-001] ) ), note = "P 1/93" ) species(name = "CH3OH", atoms = " C:1 H:4 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 5.714081200E+000, -1.522209700E-002, 6.522381600E-005, -7.106012400E-008, 2.612741500E-011, -2.564245100E+004, -1.498579800E+000] ), NASA( [ 1000.00, 6000.00], [ 3.483262400E+000, 1.047900000E-002, -3.751776200E-006, 6.092190200E-010, -3.661483400E-014, -2.595484700E+004, 5.349295800E+000] ) ), note = "P 1/93" ) species(name = "O2", atoms = " O:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.777893600E+000, -2.961621600E-003, 9.751019600E-006, -9.567156500E-009, 3.195134100E-012, -1.063407200E+003, 3.676546100E+000] ), NASA( [ 1000.00, 6000.00], [ 3.930779100E+000, 1.107324300E-004, 2.165910200E-007, -6.833119200E-011, 5.497910000E-015, -1.311105900E+003, 1.946444700E+000] ) ), note = "P 1/93" ) species(name = "H2O2", atoms = " H:2 O:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 4.275774500E+000, -5.401379200E-004, 1.672731900E-005, -2.156926700E-008, 8.620654500E-012, -1.770242200E+004, 3.436012700E+000] ), NASA( [ 1000.00, 6000.00], [ 4.646503500E+000, 3.905023900E-003, -1.202777700E-006, 1.753750700E-010, -9.781540300E-015, -1.802910600E+004, 3.043888300E-001] ) ), note = "P 1/93" ) species(name = "pC3H4", atoms = " H:4 C:3 ", thermo = ( NASA( [ 200.00, 1000.00], [ 2.680386900E+000, 1.579965100E-002, 2.507059600E-006, -1.365762300E-008, 6.615428500E-012, 2.080237400E+004, 9.876935100E+000] ), NASA( [ 1000.00, 6000.00], [ 6.025240000E+000, 1.133654200E-002, -4.022339100E-006, 6.437606300E-010, -3.829963500E-014, 1.962094200E+004, -8.604378500E+000] ) ), note = "T 2/90" ) species(name = "aC3H4", atoms = " C:3 H:4 ", thermo = ( NASA( [ 200.00, 1000.00], [ 2.613044500E+000, 1.212257500E-002, 1.853988000E-005, -3.452514900E-008, 1.533507900E-011, 2.154156700E+004, 1.022613900E+001] ), NASA( [ 1000.00, 6000.00], [ 6.316872200E+000, 1.113372800E-002, -3.962937800E-006, 6.356423800E-010, -3.787554000E-014, 2.011749500E+004, -1.099576600E+001] ) ), note = "L 8/89" ) species(name = "cC3H4", atoms = " C:3 H:4 ", thermo = ( NASA( [ 300.00, 1000.00], [-2.293399500E-002, 2.318833300E-002, -1.833379400E-006, -1.593299900E-008, 8.683012500E-012, 3.233384900E+004, 2.272204300E+001] ), NASA( [ 1000.00, 6000.00], [ 6.512918000E+000, 1.073655900E-002, -3.708431400E-006, 5.737909500E-010, -3.280285200E-014, 3.026536700E+004, -1.236003200E+001] ) ), note = "P 1/93" ) species(name = "C3H6", atoms = " C:3 H:6 ", thermo = ( NASA( [ 300.00, 1000.00], [ 1.494783400E+000, 2.091506000E-002, 4.510789700E-006, -1.671392700E-008, 7.167727600E-012, 1.074632600E+003, 1.613938900E+001] ), NASA( [ 1000.00, 6000.00], [ 6.462420800E+000, 1.545577300E-002, -5.315326400E-006, 8.180102100E-010, -4.644363600E-014, -8.281391600E+002, -1.184392600E+001] ) ), note = "P 1/93" ) species(name = "CH2CO", atoms = " C:2 H:2 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.138837200E+000, 1.810018600E-002, -1.735473600E-005, 9.309663700E-009, -2.004720900E-012, -7.043122000E+003, 1.220259100E+001] ), NASA( [ 1000.00, 6000.00], [ 5.704504400E+000, 6.454172300E-003, -2.324450800E-006, 3.776944400E-010, -2.269026500E-014, -7.959291200E+003, -5.815479500E+000] ) ), note = "P 1/93" ) species(name = "HCCOH", atoms = " C:2 H:2 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 1.244042800E+000, 3.106128700E-002, -5.084481500E-005, 4.312167600E-008, -1.401198400E-011, 8.031497000E+003, 1.386698900E+001] ), NASA( [ 1000.00, 6000.00], [ 6.282327500E+000, 6.079471500E-003, -2.103527700E-006, 3.315308100E-010, -1.959578600E-014, 7.136082600E+003, -9.559793200E+000] ) ), note = "P 1/93" ) species(name = "CH2CHO", atoms = " C:2 H:3 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.414698400E+000, 1.070377500E-002, 1.965971600E-006, 7.092177500E-009, 2.888299200E-012, 1.520793000E+003, 9.547105600E+000] ), NASA( [ 1000.00, 6000.00], [ 1.271927400E+002, -1.655917100E-001, 7.848857600E-005, -1.503406800E-008, 1.009382100E-012, -5.370969700E+004, -6.996019900E+002] ) ), note = "P 1/93" ) species(name = "CH3CHO", atoms = " C:2 H:4 O:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 4.729459500E+000, -3.193285800E-003, 4.753492100E-005, -5.745861100E-008, 2.193111200E-011, -2.157287800E+004, 4.103015900E+000] ), NASA( [ 1000.00, 6000.00], [ 5.404110800E+000, 1.172305900E-002, -4.226313700E-006, 6.837245100E-010, -4.098486300E-014, -2.259312200E+004, -3.480791700E+000] ) ), note = "L 8/88" ) species(name = "CH2OCH2", atoms = " C:2 H:4 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.754105800E+000, -9.408330600E-003, 8.023090400E-005, -1.007252300E-007, 4.000813700E-011, -7.560045300E+003, 7.871070900E+000] ), NASA( [ 1000.00, 6000.00], [ 5.750947400E+000, 1.155356700E-002, -4.042574800E-006, 6.345757700E-010, -3.692847700E-014, -9.277614400E+003, -8.523116100E+000] ) ), note = "P 1/93" ) species(name = "C3H8", atoms = " C:3 H:8 ", thermo = ( NASA( [ 300.00, 1000.00], [ 9.307870000E-001, 2.644277800E-002, 6.083041600E-006, -2.197240800E-008, 9.519324400E-012, -1.405815800E+004, 1.921606400E+001] ), NASA( [ 1000.00, 6000.00], [ 7.430140300E+000, 1.918633400E-002, -6.575417300E-006, 1.021554100E-009, -5.908805600E-014, -1.654261100E+004, -1.736425500E+001] ) ), note = "P 1/93" ) species(name = "CO2", atoms = " C:1 O:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.348734900E+000, 9.041704700E-003, -7.266047600E-006, 2.609466200E-009, -2.003905800E-013, -4.837088100E+004, 9.934627800E+000] ), NASA( [ 1000.00, 6000.00], [ 4.728609600E+000, 2.562867100E-003, -8.867427500E-007, 1.365940700E-010, -7.860513500E-015, -4.905806000E+004, -2.439621100E+000] ) ), note = "P 1/93" ) species(name = "C4H2", atoms = " C:4 H:2 ", thermo = ( NASA( [ 300.00, 1000.00], [-3.920103000E-001, 5.193756500E-002, -9.173734000E-005, 8.047198600E-008, -2.689821800E-011, 5.484526600E+004, 2.095779400E+001] ), NASA( [ 1000.00, 6000.00], [ 8.797409700E+000, 6.454059500E-003, -2.180055700E-006, 3.290238700E-010, -1.845441100E-014, 5.320495900E+004, -2.182122700E+001] ) ), note = "P 1/93" ) species(name = "C4H4", atoms = " C:4 H:4 ", thermo = ( NASA( [ 300.00, 1000.00], [-1.916853900E+000, 5.276211600E-002, -7.168404100E-005, 5.510116700E-008, -1.729661000E-011, 3.297862400E+004, 3.142712800E+001] ), NASA( [ 1000.00, 6000.00], [ 8.589497300E+000, 1.208580700E-002, -4.375843800E-006, 7.087112600E-010, -4.239375800E-014, 3.052163200E+004, -2.030870100E+001] ) ), note = "P 1/93" ) species(name = "C4H6", atoms = " C:4 H:6 ", thermo = ( NASA( [ 300.00, 1000.00], [ 1.124438500E-001, 3.437117700E-002, -1.111066300E-005, -9.210966600E-009, 6.208417000E-012, 1.180226200E+004, 2.309171800E+001] ), NASA( [ 1000.00, 6000.00], [ 8.237949800E+000, 1.736958900E-002, -6.159232000E-006, 9.799080600E-010, -5.780755900E-014, 9.232599300E+003, -2.034181900E+001] ) ), note = "P 1/93" ) species(name = "C4H612", atoms = " C:4 H:6 ", thermo = ( NASA( [ 300.00, 1000.00], [ 1.018521100E+000, 3.499942700E-002, -2.211921900E-005, 7.068424300E-009, -8.393225000E-013, 1.811820400E+004, 1.977047700E+001] ), NASA( [ 1000.00, 6000.00], [ 9.193915200E+000, 1.540587500E-002, -5.227427400E-006, 8.011345300E-010, -4.566629600E-014, 1.551708000E+004, -2.366480600E+001] ) ), note = "P 1/93" ) species(name = "C4H6-2", atoms = " C:4 H:6 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.140166900E+000, 2.646588600E-002, -9.006177200E-006, -5.036986700E-011, 1.717766600E-014, 1.571057700E+004, 1.351758400E+001] ), NASA( [ 1000.00, 6000.00], [-3.013393700E+000, 3.675150600E-002, -1.731462100E-005, 3.373116900E-009, -2.299243200E-013, 1.768435800E+004, 4.190633500E+001] ) ), note = "P 1/93" ) species(name = "C4H81", atoms = " C:4 H:8 ", thermo = ( NASA( [ 300.00, 1000.00], [ 1.180838000E+000, 3.085269000E-002, 5.093873100E-006, -2.466874600E-008, 1.111759100E-011, -1.790259500E+003, 2.106410300E+001] ), NASA( [ 1000.00, 6000.00], [ 7.414258200E+000, 2.365040100E-002, -8.901206400E-006, 1.507513700E-009, -9.472076900E-014, -4.059111200E+003, -1.371735200E+001] ) ), note = "P 1/93" ) species(name = "C2H3CHO", atoms = " C:3 H:4 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 1.154560700E+000, 2.802680500E-002, -1.503402900E-005, 1.543065900E-009, 8.707444400E-013, -1.041809600E+004, 2.144706300E+001] ), NASA( [ 1000.00, 6000.00], [ 8.486477900E+000, 1.165470100E-002, -4.232446000E-006, 6.945548600E-010, -4.214018600E-014, -1.276978400E+004, -1.771765500E+001] ) ), note = "P 1/93" ) species(name = "CH3CHOCH2", atoms = " C:3 H:6 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 4.925343400E-001, 2.847669500E-002, 3.132828900E-006, -2.280086500E-008, 1.076976800E-011, -1.255702800E+004, 2.258422200E+001] ), NASA( [ 1000.00, 6000.00], [ 8.660754500E+000, 1.615585600E-002, -5.558526600E-006, 8.626473800E-010, -4.976988100E-014, -1.541968100E+004, -2.235628000E+001] ) ), note = "P 1/93" ) species(name = "CH3CH2CHO", atoms = " C:3 H:6 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 7.608133600E+000, -8.667118000E-003, 7.399903100E-005, -7.976469400E-008, 2.803652400E-011, -2.549029100E+004, -6.779484300E+000] ), NASA( [ 1000.00, 6000.00], [ 4.940567900E+000, 2.338994300E-002, -8.385089400E-006, 1.347489100E-009, -8.103304900E-014, -2.604441600E+004, 7.744013900E-001] ) ), note = "P 1/93" ) species(name = "CH3COCH3", atoms = " C:3 H:6 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 7.608133600E+000, -8.667118000E-003, 7.399903100E-005, -7.976469400E-008, 2.803652400E-011, -2.549029100E+004, -6.779484300E+000] ), NASA( [ 1000.00, 6000.00], [ 4.940567900E+000, 2.338994300E-002, -8.385089400E-006, 1.347489100E-009, -8.103304900E-014, -2.604441600E+004, 7.744013900E-001] ) ), note = "P 1/93" ) species(name = "C5H6", atoms = " C:5 H:6 ", thermo = ( NASA( [ 300.00, 1000.00], [-2.908505300E+000, 4.356006300E-002, -3.539168100E-006, -3.090590000E-008, 1.683779800E-011, 1.508583400E+004, 3.693933100E+001] ), NASA( [ 1000.00, 6000.00], [ 1.053904400E+001, 1.791748000E-002, -6.363608700E-006, 1.010551000E-009, -5.917777900E-014, 1.080133900E+004, -3.531281600E+001] ) ), note = "P 1/93" ) species(name = "H2C4O", atoms = " C:4 H:2 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 4.811604900E+000, 1.313824700E-002, 9.874112600E-007, -6.119661800E-009, 1.639368600E-012, 2.545795400E+004, 2.109973500E+000] ), NASA( [ 1000.00, 6000.00], [ 8.616220500E+000, 8.490540000E-003, -3.144508500E-006, 5.270588700E-010, -3.234055500E-014, 2.402716000E+004, -1.925535900E+001] ) ), note = "P 1/93" ) species(name = "C4H4O", atoms = " C:4 H:4 O:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 8.474694630E-001, 1.317737960E-002, 5.997359010E-005, -9.715629040E-008, 4.227337960E-011, -5.367854450E+003, 2.149451720E+001] ), NASA( [ 1000.00, 6000.00], [ 9.389350030E+000, 1.402912410E-002, -5.077551100E-006, 8.241373320E-010, -4.953199630E-014, -8.682418140E+003, -2.791629200E+001] ) ), note = "T03/97" ) species(name = "C2H3CHOCH2", atoms = " C:4 H:6 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 7.959094200E-001, 3.441764300E-002, -1.249700100E-005, 4.116331800E-011, -1.639631800E-014, -6.487931900E+002, 2.189903000E+001] ), NASA( [ 1000.00, 6000.00], [ 6.692779200E+001, -8.559615900E-002, 5.152518900E-005, -1.087464600E-008, 7.591421700E-013, -2.554066000E+004, -3.434764100E+002] ) ), note = "P 1/93" ) species(name = "C4H6O23", atoms = " C:4 H:6 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.669973500E+000, 4.928833200E-003, 8.869112600E-005, -1.262137900E-007, 5.239693000E-011, -1.027879400E+004, 1.457469400E+001] ), NASA( [ 1000.00, 6000.00], [ 1.022533000E+001, 1.760667400E-002, -6.325040200E-006, 1.028168900E-009, -6.205719300E-014, -1.381970700E+004, -3.208485500E+001] ) ), note = "P 1/93" ) species(name = "CH3CHCHCHO", atoms = " C:4 H:6 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [-1.549059300E+000, 4.091717200E-002, -1.687051100E-005, -1.233415600E-010, 4.697782400E-014, -1.414027500E+004, 3.744223800E+001] ), NASA( [ 1000.00, 6000.00], [ 3.867014700E+001, -3.804888400E-002, 2.746028800E-005, -6.090677500E-009, 4.303651600E-013, -2.823823000E+004, -1.816882700E+002] ) ), note = "P 1/93" ) species(name = "C4H6O25", atoms = " C:4 H:6 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.669973500E+000, 4.928833200E-003, 8.869112600E-005, -1.262137900E-007, 5.239693000E-011, -1.465725400E+004, 1.457469400E+001] ), NASA( [ 1000.00, 6000.00], [ 1.022533000E+001, 1.760667400E-002, -6.325040200E-006, 1.028168900E-009, -6.205719300E-014, -1.819816700E+004, -3.208485500E+001] ) ), note = "P 1/93" ) species(name = "C6H2", atoms = " C:6 H:2 ", thermo = ( NASA( [ 300.00, 1000.00], [-1.593609300E+000, 8.053582300E-002, -1.480269400E-004, 1.330256800E-007, -4.534256300E-011, 8.327326000E+004, 2.798192200E+001] ), NASA( [ 1000.00, 6000.00], [ 1.286476800E+001, 8.226309500E-003, -2.932480400E-006, 4.672966300E-010, -2.750431600E-014, 8.068140300E+004, -3.927336400E+001] ) ), note = "P 1/93" ) species(name = "l-C6H4", atoms = " C:6 H:4 ", thermo = ( NASA( [ 300.00, 1000.00], [ 2.941559800E-001, 5.806379400E-002, -6.778673500E-005, 4.339161800E-008, -1.142232100E-011, 6.000150500E+004, 2.232621300E+001] ), NASA( [ 1000.00, 6000.00], [ 1.319726200E+001, 1.351589200E-002, -4.925833800E-006, 8.013020900E-010, -4.810885400E-014, 5.679145300E+004, -4.233461200E+001] ) ), note = "P 1/93" ) species(name = "c-C6H4", atoms = " C:6 H:4 ", thermo = ( NASA( [ 300.00, 1000.00], [-3.108419500E+000, 5.409349500E-002, -4.098873900E-005, 1.088854200E-008, 9.274011900E-013, 5.220700500E+004, 3.745459000E+001] ), NASA( [ 1000.00, 6000.00], [ 1.125760900E+001, 1.524269100E-002, -5.531387400E-006, 8.971603100E-010, -5.379309100E-014, 4.814134500E+004, -3.708453400E+001] ) ), note = "P 1/93" ) species(name = "A1", atoms = " C:6 H:6 ", thermo = ( NASA( [ 300.00, 1000.00], [-4.901251800E+000, 5.981344600E-002, -3.671945700E-005, 3.276856300E-009, 3.761407600E-012, 9.182731300E+003, 4.410204900E+001] ), NASA( [ 1000.00, 6000.00], [ 1.090614800E+001, 2.054652000E-002, -7.321843500E-006, 1.169453300E-009, -6.927594900E-014, 4.502577900E+003, -3.886334000E+001] ) ), note = "P 1/93" ) species(name = "C5H4O", atoms = " C:5 H:4 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [-2.391042200E+000, 4.735892900E-002, -3.071218500E-005, 7.779076000E-009, -2.391060400E-013, 4.374118500E+003, 3.459262700E+001] ), NASA( [ 1000.00, 6000.00], [ 1.085521300E+001, 1.568121900E-002, -5.569575700E-006, 8.803266600E-010, -5.151041400E-014, 2.730172400E+002, -3.555017000E+001] ) ), note = "P 1/93" ) species(name = "A1CH3", atoms = " C:7 H:8 ", thermo = ( NASA( [ 300.00, 1000.00], [ 1.623707600E+000, 2.103521700E-002, 8.553642900E-005, -1.328021900E-007, 5.603360500E-011, 4.074638700E+003, 2.024743900E+001] ), NASA( [ 1000.00, 6000.00], [ 1.355492000E+001, 2.553330000E-002, -8.996881500E-006, 1.418197400E-009, -8.276204300E-014, -9.263339200E+002, -5.011292100E+001] ) ), note = "P 1/93" ) species(name = "C6H5OH", atoms = " C:6 H:6 O:1 ", thermo = ( NASA( [ 300.00, 1000.00], [-1.695255700E+000, 5.226714200E-002, -7.191089300E-006, -3.587180800E-008, 2.045377000E-011, -1.328386600E+004, 3.254092100E+001] ), NASA( [ 1000.00, 6000.00], [ 1.463234000E+001, 1.894814300E-002, -6.581190800E-006, 1.022018000E-009, -5.855220000E-014, -1.827625400E+004, -5.440192600E+001] ) ), note = "P 1/93" ) species(name = "A1C2H", atoms = " C:8 H:6 ", thermo = ( NASA( [ 300.00, 1000.00], [-5.266199500E+000, 8.452724600E-002, -7.664898000E-005, 3.328089600E-008, -4.794824900E-012, 3.556641800E+004, 4.638562300E+001] ), NASA( [ 1000.00, 6000.00], [ 1.617469900E+001, 2.146529100E-002, -7.705706900E-006, 1.237481800E-009, -7.362699300E-014, 2.974202000E+004, -6.363169800E+001] ) ), note = "P 1/93" ) species(name = "A1C2H3", atoms = " C:8 H:8 ", thermo = ( NASA( [ 300.00, 1000.00], [-3.874845100E+000, 6.800022100E-002, -2.537113200E-005, -1.785511600E-008, 1.293177300E-011, 1.620115100E+004, 4.530093700E+001] ), NASA( [ 1000.00, 6000.00], [ 1.439289600E+001, 2.803785800E-002, -1.014306100E-005, 1.641375600E-009, -9.816762700E-014, 1.057043200E+004, -5.178116900E+001] ) ), note = "P 1/93" ) species(name = "A2", atoms = " C:10 H:8 ", thermo = ( NASA( [ 300.00, 1000.00], [-9.454125800E+000, 1.114043600E-001, -1.035213200E-004, 5.286923100E-008, -1.183110300E-011, 1.669583900E+004, 6.520262300E+001] ), NASA( [ 1000.00, 6000.00], [ 1.876754800E+001, 2.966685600E-002, -1.054864200E-005, 1.680720800E-009, -9.944656700E-014, 8.802818700E+003, -8.036470800E+001] ) ), note = "P 1/93" ) #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # Reaction 1 # Reactions of H2/O2 # GRI reaction( "H + O2 <=> O + OH", [8.30000E+013, 0, 14413]) # Reaction 2 # GRI reaction( "O + H2 <=> H + OH", [5.00000E+004, 2.67, 6290]) # Reaction 3 # GRI reaction( "OH + H2 <=> H + H2O", [2.16000E+008, 1.51, 3430]) # Reaction 4 # GRI reaction( "OH + OH <=> O + H2O", [3.57000E+004, 2.4, -2110]) # Reaction 5 # GRI three_body_reaction( "H + H + M <=> H2 + M", [1.00000E+018, -1, 0], efficiencies = " AR:0.63 C2H6:3 CH4:2 CO2:0 H2:0 H2O:0 ") # Reaction 6 # GRI reaction( "H + H + H2 <=> H2 + H2", [9.00000E+016, -0.6, 0]) # Reaction 7 # GRI reaction( "H + H + H2O <=> H2 + H2O", [6.00000E+019, -1.25, 0]) # Reaction 8 # GRI reaction( "H + H + CO2 <=> H2 + CO2", [5.50000E+020, -2, 0]) # Reaction 9 # GRI three_body_reaction( "H + OH + M <=> H2O + M", [2.20000E+022, -2, 0], efficiencies = " AR:0.38 C2H6:3 CH4:2 H2:0.73 H2O:3.65 ") # Reaction 10 # GRI three_body_reaction( "O + H + M <=> OH + M", [5.00000E+017, -1, 0], efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 11 # GRI three_body_reaction( "O + O + M <=> O2 + M", [1.20000E+017, -1, 0], efficiencies = " AR:0.83 C2H6:3 CH4:2 CO:1.75 CO2:3.6 H2:2.4 H2O:15.4 ") # Reaction 12 # GRI three_body_reaction( "H + O2 + M <=> HO2 + M", [2.80000E+018, -0.86, 0], efficiencies = " AR:0 C2H6:1.5 CO:0.75 CO2:1.5 H2O:0 N2:0 O2:0 ") # Reaction 13 # GRI reaction( "H + O2 + O2 <=> HO2 + O2", [3.00000E+020, -1.72, 0]) # Reaction 14 # GRI reaction( "H + O2 + H2O <=> HO2 + H2O", [1.65200E+019, -0.76, 0]) # Reaction 15 # GRI reaction( "H + O2 + N2 <=> HO2 + N2", [2.60000E+019, -1.24, 0]) # Reaction 16 # GRI reaction( "H + O2 + AR <=> HO2 + AR", [7.00000E+017, -0.8, 0]) # Reaction 17 # GRI falloff_reaction( "OH + OH (+ M) <=> H2O2 (+ M)", kf = [7.40000E+013, -0.37, 0], kf0 = [2.30000E+018, -0.9, -1700], falloff = Troe(A = 0.7346, T3 = 94, T1 = 1756, T2 = 5182), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 18 # Reactions of HO2 # GRI reaction( "HO2 + H <=> O + H2O", [3.97000E+012, 0, 671]) # Reaction 19 # GRI# reaction( "HO2 + H <=> O2 + H2", [1.66000E+013, 0, 820]) # Reaction 20 # GRI# reaction( "HO2 + H <=> OH + OH", [7.08000E+013, 0, 300]) # Reaction 21 # GRI reaction( "HO2 + O <=> OH + O2", [2.00000E+013, 0, 0]) # Reaction 22 # GRI reaction( "HO2 + OH <=> O2 + H2O", [4.64000E+013, 0, -500]) # Reaction 23 # GRI reaction( "HO2 + HO2 <=> O2 + H2O2", [1.30000E+011, 0, -1630], options = ["duplicate"]) # Reaction 24 # GRI reaction( "HO2 + HO2 <=> O2 + H2O2", [4.20000E+014, 0, 12000], options = ["duplicate"]) # Reaction 25 # Reactions of H2O2 # GRI reaction( "H2O2 + H <=> HO2 + H2", [1.21000E+007, 2, 5200]) # Reaction 26 # GRI reaction( "H2O2 + H <=> OH + H2O", [1.00000E+013, 0, 3600]) # Reaction 27 # GRI reaction( "H2O2 + O <=> OH + HO2", [9.63000E+006, 2, 4000]) # Reaction 28 # GRI reaction( "H2O2 + OH <=> HO2 + H2O", [1.75000E+012, 0, 320], options = ["duplicate"]) # Reaction 29 # GRI reaction( "H2O2 + OH <=> HO2 + H2O", [5.80000E+014, 0, 9560], options = ["duplicate"]) # Reaction 30 # Reactions of CO/CO2 # GRI three_body_reaction( "CO + O + M <=> CO2 + M", [6.02000E+014, 0, 3000], efficiencies = " AR:0.5 C2H6:3 CH4:2 CO:1.5 CO2:3.5 H2:2 H2O:6 O2:6 ") # Reaction 31 # GRI reaction( "CO + OH <=> CO2 + H", [4.76000E+007, 1.228, 70]) # Reaction 32 # GRI falloff_reaction( "CO + H2 (+ M) <=> CH2O (+ M)", kf = [4.30000E+007, 1.5, 79600], kf0 = [5.07000E+027, -3.42, 84350], falloff = Troe(A = 0.932, T3 = 197, T1 = 1540, T2 = 10300), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 33 # GRI reaction( "CO + O2 <=> CO2 + O", [2.50000E+012, 0, 47800]) # Reaction 34 # GRI reaction( "CO + HO2 <=> CO2 + OH", [1.50000E+014, 0, 23600]) # Reaction 35 # Reactions of C # GRI reaction( "C + OH <=> CO + H", [5.00000E+013, 0, 0]) # Reaction 36 # GRI reaction( "C + O2 <=> CO + O", [5.80000E+013, 0, 576]) # Reaction 37 # Reactions of CH # GRI reaction( "CH + H <=> C + H2", [1.10000E+014, 0, 0]) # Reaction 38 # GRI reaction( "CH + O <=> CO + H", [5.70000E+013, 0, 0]) # Reaction 39 # GRI reaction( "CH + OH <=> HCO + H", [3.00000E+013, 0, 0]) # Reaction 40 # GRI reaction( "CH + H2 <=> CH2 + H", [1.10700E+008, 1.79, 1670]) # Reaction 41 # GRI reaction( "CH + H2O <=> CH2O + H", [5.71000E+012, 0, -755]) # Reaction 42 # GRI reaction( "CH + O2 <=> HCO + O", [3.30000E+013, 0, 0]) # Reaction 43 # GRI falloff_reaction( "CH + CO (+ M) <=> HCCO (+ M)", kf = [5.00000E+013, 0, 0], kf0 = [2.69000E+028, -3.74, 1936], falloff = Troe(A = 0.5757, T3 = 237, T1 = 1652, T2 = 5069), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 44 # GRI reaction( "CH + CO2 <=> HCO + CO", [3.40000E+012, 0, 690]) # Reaction 45 # Reactions of HCO # GRI falloff_reaction( "HCO + H (+ M) <=> CH2O (+ M)", kf = [1.09000E+012, 0.48, -260], kf0 = [1.35000E+024, -2.57, 1425], falloff = Troe(A = 0.7824, T3 = 271, T1 = 2755, T2 = 6570), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 46 # GRI reaction( "HCO + H <=> CO + H2", [7.34000E+013, 0, 0]) # Reaction 47 # GRI reaction( "HCO + O <=> CO + OH", [3.00000E+013, 0, 0]) # Reaction 48 # GRI reaction( "HCO + O <=> CO2 + H", [3.00000E+013, 0, 0]) # Reaction 49 # GRI reaction( "HCO + OH <=> CO + H2O", [5.00000E+013, 0, 0]) # Reaction 50 # GRI three_body_reaction( "HCO + M <=> CO + H + M", [1.87000E+017, -1, 17000], efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:18 ") # Reaction 51 # GRI reaction( "HCO + O2 <=> CO + HO2", [7.60000E+012, 0, 400]) # Reaction 52 # Reactions of CH2(triplet) # GRI falloff_reaction( "CH2 + H (+ M) <=> CH3 (+ M)", kf = [2.50000E+016, -0.8, 0], kf0 = [3.20000E+027, -3.14, 1230], falloff = Troe(A = 0.68, T3 = 78, T1 = 1995, T2 = 5590), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 53 # GRI reaction( "CH2 + O <=> HCO + H", [8.00000E+013, 0, 0]) # Reaction 54 # GRI reaction( "CH2 + OH <=> CH2O + H", [2.00000E+013, 0, 0]) # Reaction 55 # GRI reaction( "CH2 + OH <=> CH + H2O", [1.13000E+007, 2, 3000]) # Reaction 56 # GRI reaction( "CH2 + H2 <=> H + CH3", [5.00000E+005, 2, 7230]) # Reaction 57 # GRI## reaction( "CH2 + O2 <=> HCO + OH", [1.06000E+013, 0, 1500]) # Reaction 58 # GRI## reaction( "CH2 + O2 <=> CO2 + H + H", [2.64000E+012, 0, 1500]) # Reaction 59 # GRI reaction( "CH2 + HO2 <=> CH2O + OH", [2.00000E+013, 0, 0]) # Reaction 60 # GRI reaction( "CH2 + C <=> C2H + H", [5.00000E+013, 0, 0]) # Reaction 61 # GRI falloff_reaction( "CH2 + CO (+ M) <=> CH2CO (+ M)", kf = [8.10000E+011, 0.5, 4510], kf0 = [2.69000E+033, -5.11, 7095], falloff = Troe(A = 0.5907, T3 = 275, T1 = 1226, T2 = 5185), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 62 # GRI reaction( "CH2 + CH <=> C2H2 + H", [4.00000E+013, 0, 0]) # Reaction 63 # GRI reaction( "CH2 + CH2 <=> C2H2 + H2", [3.20000E+013, 0, 0]) # Reaction 64 # Reactions of CH2(singlet) # GRI reaction( "CH2* + N2 <=> CH2 + N2", [1.50000E+013, 0, 600]) # Reaction 65 # GRI reaction( "CH2* + AR <=> CH2 + AR", [9.00000E+012, 0, 600]) # Reaction 66 # GRI reaction( "CH2* + H <=> CH + H2", [3.00000E+013, 0, 0]) # Reaction 67 # GRI reaction( "CH2* + O <=> CO + H2", [1.50000E+013, 0, 0]) # Reaction 68 # GRI reaction( "CH2* + O <=> HCO + H", [1.50000E+013, 0, 0]) # Reaction 69 # GRI reaction( "CH2* + OH <=> CH2O + H", [3.00000E+013, 0, 0]) # Reaction 70 # GRI reaction( "CH2* + H2 <=> CH3 + H", [7.00000E+013, 0, 0]) # Reaction 71 # GRI reaction( "CH2* + O2 <=> H + OH + CO", [2.80000E+013, 0, 0]) # Reaction 72 # GRI reaction( "CH2* + O2 <=> CO + H2O", [1.20000E+013, 0, 0]) # Reaction 73 # GRI falloff_reaction( "CH2* + H2O (+ M) <=> CH3OH (+ M)", kf = [2.00000E+013, 0, 0], kf0 = [2.70000E+038, -6.3, 3100], falloff = Troe(A = 0.1507, T3 = 134, T1 = 2383, T2 = 7265), efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 74 # GRI reaction( "CH2* + H2O <=> CH2 + H2O", [3.00000E+013, 0, 0]) # Reaction 75 # GRI reaction( "CH2* + CO <=> CH2 + CO", [9.00000E+012, 0, 0]) # Reaction 76 # GRI reaction( "CH2* + CO2 <=> CH2 + CO2", [7.00000E+012, 0, 0]) # Reaction 77 # GRI reaction( "CH2* + CO2 <=> CH2O + CO", [1.40000E+013, 0, 0]) # Reaction 78 # Reactions of CH2O # GRI falloff_reaction( "CH2O + H (+ M) <=> CH2OH (+ M)", kf = [5.40000E+011, 0.454, 3600], kf0 = [1.27000E+032, -4.82, 6530], falloff = Troe(A = 0.7187, T3 = 103, T1 = 1291, T2 = 4160), efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 79 # GRI falloff_reaction( "CH2O + H (+ M) <=> CH3O (+ M)", kf = [5.40000E+011, 0.454, 2600], kf0 = [2.20000E+030, -4.8, 5560], falloff = Troe(A = 0.758, T3 = 94, T1 = 1555, T2 = 4200), efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 80 # GRI reaction( "CH2O + H <=> HCO + H2", [2.30000E+010, 1.05, 3275]) # Reaction 81 # GRI reaction( "CH2O + O <=> HCO + OH", [3.90000E+013, 0, 3540]) # Reaction 82 # GRI reaction( "CH2O + OH <=> HCO + H2O", [3.43000E+009, 1.18, -447]) # Reaction 83 # GRI reaction( "CH2O + O2 <=> HCO + HO2", [1.00000E+014, 0, 40000]) # Reaction 84 # GRI reaction( "CH2O + HO2 <=> HCO + H2O2", [1.00000E+012, 0, 8000]) # Reaction 85 # GRI reaction( "CH2O + CH <=> CH2CO + H", [9.46000E+013, 0, -515]) # Reaction 86 # Reactions of CH3 # GRI falloff_reaction( "CH3 + H (+ M) <=> CH4 (+ M)", kf = [1.27000E+016, -0.63, 383], kf0 = [2.47700E+033, -4.76, 2440], falloff = Troe(A = 0.783, T3 = 74, T1 = 2941, T2 = 6964), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 87 # GRI reaction( "CH3 + O <=> CH2O + H", [8.43000E+013, 0, 0]) # Reaction 88 # GRI falloff_reaction( "CH3 + OH (+ M) <=> CH3OH (+ M)", kf = [6.30000E+013, 0, 0], kf0 = [2.70000E+038, -6.3, 3100], falloff = Troe(A = 0.2105, T3 = 83.5, T1 = 5398, T2 = 8370), efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 89 # GRI reaction( "CH3 + OH <=> CH2 + H2O", [5.60000E+007, 1.6, 5420]) # Reaction 90 # GRI reaction( "CH3 + OH <=> CH2* + H2O", [2.50100E+013, 0, 0]) # Reaction 91 # GRI reaction( "CH3 + O2 <=> O + CH3O", [3.08300E+013, 0, 28800]) # Reaction 92 # GRI reaction( "CH3 + O2 <=> OH + CH2O", [3.60000E+010, 0, 8940]) # Reaction 93 # GRI reaction( "CH3 + HO2 <=> CH4 + O2", [1.00000E+012, 0, 0]) # Reaction 94 # GRI reaction( "CH3 + HO2 <=> CH3O + OH", [1.34000E+013, 0, 0]) # Reaction 95 # GRI reaction( "CH3 + H2O2 <=> CH4 + HO2", [2.45000E+004, 2.47, 5180]) # Reaction 96 # GRI reaction( "CH3 + C <=> C2H2 + H", [5.00000E+013, 0, 0]) # Reaction 97 # GRI reaction( "CH3 + CH <=> C2H3 + H", [3.00000E+013, 0, 0]) # Reaction 98 # GRI reaction( "CH3 + HCO <=> CH4 + CO", [8.48000E+012, 0, 0]) # Reaction 99 # GRI reaction( "CH3 + CH2O <=> CH4 + HCO", [3.32000E+003, 2.81, 5860]) # Reaction 100 # GRI reaction( "CH3 + CH2 <=> C2H4 + H", [4.00000E+013, 0, 0]) # Reaction 101 # GRI reaction( "CH3 + CH2* <=> C2H4 + H", [1.20000E+013, 0, -570]) # Reaction 102 # GRI falloff_reaction( "CH3 + CH3 (+ M) <=> C2H6 (+ M)", kf = [2.12000E+016, -0.97, 620], kf0 = [1.77000E+050, -9.67, 6220], falloff = Troe(A = 0.5325, T3 = 151, T1 = 1038, T2 = 4970), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 103 # GRI reaction( "CH3 + CH3 <=> H + C2H5", [4.99000E+012, 0.1, 10600]) # Reaction 104 # Estimated reaction( "CH3 + HCCO <=> C2H4 + CO", [5.00000E+013, 0, 0]) # Reaction 105 # 86TSA/HAM reaction( "CH3 + C2H <=> C3H3 + H", [2.41000E+013, 0, 0]) # Reaction 106 # Reactions of CH3O # GRI falloff_reaction( "CH3O + H (+ M) <=> CH3OH (+ M)", kf = [5.00000E+013, 0, 0], kf0 = [8.60000E+028, -4, 3025], falloff = Troe(A = 0.8902, T3 = 144, T1 = 2838, T2 = 45569), efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 107 # GRI reaction( "CH3O + H <=> CH2OH + H", [3.40000E+006, 1.6, 0]) # Reaction 108 # GRI reaction( "CH3O + H <=> CH2O + H2", [2.00000E+013, 0, 0]) # Reaction 109 # GRI reaction( "CH3O + H <=> CH3 + OH", [3.20000E+013, 0, 0]) # Reaction 110 # GRI reaction( "CH3O + H <=> CH2* + H2O", [1.60000E+013, 0, 0]) # Reaction 111 # GRI reaction( "CH3O + O <=> CH2O + OH", [1.00000E+013, 0, 0]) # Reaction 112 # GRI reaction( "CH3O + OH <=> CH2O + H2O", [5.00000E+012, 0, 0]) # Reaction 113 # GRI reaction( "CH3O + O2 <=> CH2O + HO2", [4.28000E-013, 7.6, -3530]) # Reaction 114 # Reactions of CH2OH # GRI falloff_reaction( "CH2OH + H (+ M) <=> CH3OH (+ M)", kf = [1.80000E+013, 0, 0], kf0 = [3.00000E+031, -4.8, 3300], falloff = Troe(A = 0.7679, T3 = 338, T1 = 1812, T2 = 5081), efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 115 # GRI reaction( "CH2OH + H <=> CH2O + H2", [2.00000E+013, 0, 0]) # Reaction 116 # GRI reaction( "CH2OH + H <=> CH3 + OH", [1.20000E+013, 0, 0]) # Reaction 117 # GRI reaction( "CH2OH + H <=> CH2* + H2O", [6.00000E+012, 0, 0]) # Reaction 118 # GRI reaction( "CH2OH + O <=> CH2O + OH", [1.00000E+013, 0, 0]) # Reaction 119 # GRI reaction( "CH2OH + OH <=> CH2O + H2O", [5.00000E+012, 0, 0]) # Reaction 120 # GRI reaction( "CH2OH + O2 <=> CH2O + HO2", [1.80000E+013, 0, 900]) # Reaction 121 # Reactions of CH4 # GRI reaction( "CH4 + H <=> CH3 + H2", [6.60000E+008, 1.62, 10840]) # Reaction 122 # GRI reaction( "CH4 + O <=> CH3 + OH", [1.02000E+009, 1.5, 8600]) # Reaction 123 # GRI reaction( "CH4 + OH <=> CH3 + H2O", [1.00000E+008, 1.6, 3120]) # Reaction 124 # GRI reaction( "CH4 + CH <=> C2H4 + H", [6.00000E+013, 0, 0]) # Reaction 125 # GRI reaction( "CH4 + CH2 <=> CH3 + CH3", [2.46000E+006, 2, 8270]) # Reaction 126 # GRI reaction( "CH4 + CH2* <=> CH3 + CH3", [1.60000E+013, 0, -570]) # Reaction 127 # 86TSA/HAM reaction( "CH4 + C2H <=> C2H2 + CH3", [1.81000E+012, 0, 500]) # Reaction 128 # Reactions of CH3OH # GRI reaction( "CH3OH + H <=> CH2OH + H2", [1.70000E+007, 2.1, 4870]) # Reaction 129 # GRI reaction( "CH3OH + H <=> CH3O + H2", [4.20000E+006, 2.1, 4870]) # Reaction 130 # GRI reaction( "CH3OH + O <=> CH2OH + OH", [3.88000E+005, 2.5, 3100]) # Reaction 131 # GRI reaction( "CH3OH + O <=> CH3O + OH", [1.30000E+005, 2.5, 5000]) # Reaction 132 # GRI reaction( "CH3OH + OH <=> CH2OH + H2O", [1.44000E+006, 2, -840]) # Reaction 133 # GRI reaction( "CH3OH + OH <=> CH3O + H2O", [6.30000E+006, 2, 1500]) # Reaction 134 # GRI reaction( "CH3OH + CH3 <=> CH2OH + CH4", [3.00000E+007, 1.5, 9940]) # Reaction 135 # GRI reaction( "CH3OH + CH3 <=> CH3O + CH4", [1.00000E+007, 1.5, 9940]) # Reaction 136 # Reactions of C2H # GRI falloff_reaction( "C2H + H (+ M) <=> C2H2 (+ M)", kf = [1.00000E+017, -1, 0], kf0 = [3.75000E+033, -4.8, 1900], falloff = Troe(A = 0.6464, T3 = 132, T1 = 1315, T2 = 5566), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 137 # GRI reaction( "C2H + O <=> CH + CO", [5.00000E+013, 0, 0]) # Reaction 138 # GRI reaction( "C2H + OH <=> H + HCCO", [2.00000E+013, 0, 0]) # Reaction 139 # GRI reaction( "C2H + O2 <=> HCO + CO", [5.00000E+013, 0, 1500]) # Reaction 140 # GRI reaction( "C2H + H2 <=> H + C2H2", [4.90000E+005, 2.5, 560]) # Reaction 141 # Reactions of C2O # 92MIL/MEL reaction( "C2O + H <=> CH + CO", [5.00000E+013, 0, 0]) # Reaction 142 # 92MIL/MEL reaction( "C2O + O <=> CO + CO", [5.00000E+013, 0, 0]) # Reaction 143 # 92MIL/MEL reaction( "C2O + OH <=> CO + CO + H", [2.00000E+013, 0, 0]) # Reaction 144 # 92MIL/MEL reaction( "C2O + O2 <=> CO + CO + O", [2.00000E+013, 0, 0]) # Reaction 145 # Reactions of HCCO # GRI reaction( "HCCO + H <=> CH2* + CO", [1.00000E+014, 0, 0]) # Reaction 146 # GRI reaction( "HCCO + O <=> H + CO + CO", [1.00000E+014, 0, 0]) # Reaction 147 # GRI reaction( "HCCO + O2 <=> OH + 2 CO", [1.60000E+012, 0, 854]) # Reaction 148 # GRI reaction( "HCCO + CH <=> C2H2 + CO", [5.00000E+013, 0, 0]) # Reaction 149 # GRI reaction( "HCCO + CH2 <=> C2H3 + CO", [3.00000E+013, 0, 0]) # Reaction 150 # GRI reaction( "HCCO + HCCO <=> C2H2 + CO + CO", [1.00000E+013, 0, 0]) # Reaction 151 # 92MIL/MEL reaction( "HCCO + OH <=> C2O + H2O", [3.00000E+013, 0, 0]) # Reaction 152 # Reactions of C2H2 # 99LAS/WAN falloff_reaction( "C2H2 (+ M) <=> H2CC (+ M)", kf = [8.00000E+014, -0.52, 50750], kf0 = [2.45000E+015, -0.64, 49700], efficiencies = " C2H2:2.5 C2H4:2.5 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 153 # 96KNY/SLA falloff_reaction( "C2H3 (+ M) <=> C2H2 + H (+ M)", kf = [3.86000E+008, 1.62, 37048.2], kf0 = [2.56500E+027, -3.4, 35798.7], falloff = Troe(A = 1.9816, T3 = 5383.7, T1 = 4.2932, T2 = -0.0795), efficiencies = " AR:0.7 C2H2:3 C2H4:3 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 154 # GRI reaction( "C2H2 + O <=> C2H + OH", [4.60000E+019, -1.41, 28950]) # Reaction 155 # GRI (0.2 branching ratio) reaction( "C2H2 + O <=> CH2 + CO", [4.08000E+006, 2, 1900]) # Reaction 156 # GRI (0.8 branching ratio) reaction( "C2H2 + O <=> HCCO + H", [1.63200E+007, 2, 1900]) # Reaction 157 # GRI reaction( "C2H2 + OH <=> CH2CO + H", [2.18000E-004, 4.5, -1000]) # Reaction 158 # GRI reaction( "C2H2 + OH <=> HCCOH + H", [5.04000E+005, 2.3, 13500]) # Reaction 159 # GRI reaction( "C2H2 + OH <=> C2H + H2O", [3.37000E+007, 2, 14000]) # Reaction 160 # GRI reaction( "C2H2 + OH <=> CH3 + CO", [4.83000E-004, 4, -2000]) # Reaction 161 # Estimated reaction( "C2H2 + HCO <=> C2H3 + CO", [1.00000E+007, 2, 6000]) # Reaction 162 # 84WAR reaction( "C2H2 + CH <=> C3H2 + H", [3.00000E+013, 0, 0]) # Reaction 163 # 88BOH/TEM; 86FRA/BHA reaction( "C2H2 + CH2 <=> C3H3 + H", [1.20000E+013, 0, 6620]) # Reaction 164 # 97WAN/FRE reaction( "C2H2 + CH2* <=> C3H3 + H", [2.00000E+013, 0, 0]) # Reaction 165 # 91SHI/MIC, 92KOS/FUK, 93FAR/MOR reaction( "C2H2 + C2H <=> C4H2 + H", [9.60000E+013, 0, 0]) # Reaction 166 # 92WAN falloff_reaction( "C2H2 + C2H (+ M) <=> n-C4H3 (+ M)", kf = [8.30000E+010, 0.899, -363], kf0 = [1.24000E+031, -4.718, 1871], falloff = Troe(A = 1, T3 = 100, T1 = 5613, T2 = 13387), efficiencies = " C2H2:2.5 C2H4:2.5 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 167 # 92WAN falloff_reaction( "C2H2 + C2H (+ M) <=> i-C4H3 (+ M)", kf = [8.30000E+010, 0.899, -363], kf0 = [1.24000E+031, -4.718, 1871], falloff = Troe(A = 1, T3 = 100, T1 = 5613, T2 = 13387), efficiencies = " C2H2:2.5 C2H4:2.5 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 168 # 89MIL/BOW; 83HOM/WEL reaction( "C2H2 + HCCO <=> C3H3 + CO", [1.00000E+011, 0, 3000]) # Reaction 169 # 99DAV/LAW RRKM 1 atm reaction( "C2H2 + CH3 <=> pC3H4 + H", [2.56000E+009, 1.1, 13644]) # Reaction 170 # C2H2+CH3 = pC3H4+H 2.07E+10 0.85 14415.0 !99DAV/LAW RRKM 2 atm # C2H2+CH3 = pC3H4+H 2.51E+11 0.56 15453.0 !99DAV/LAW RRKM 5 atm # 99DAV/LAW RRKM 1 atm reaction( "C2H2 + CH3 <=> aC3H4 + H", [5.14000E+009, 0.86, 22153]) # Reaction 171 # C2H2+CH3 = aC3H4+H 1.33E+10 0.75 22811.0 !99DAV/LAW RRKM 2 atm # C2H2+CH3 = aC3H4+H 9.20E+10 0.54 23950.0 !99DAV/LAW RRKM 5 atm # 99DAV/LAW RRKM 1 atm reaction( "C2H2 + CH3 <=> CH3CCH2", [4.99000E+022, -4.39, 18850]) # Reaction 172 # C2H2+CH3 = CH3CCH2 6.00E+23 -4.60 19571.0 !99DAV/LAW RRKM 2 atm # C2H2+CH3 = CH3CCH2 7.31E+25 -5.06 21150.0 !99DAV/LAW RRKM 5 atm # 99DAV/LAW RRKM 1 atm reaction( "C2H2 + CH3 <=> CH3CHCH", [3.20000E+035, -7.76, 13300]) # Reaction 173 # C2H2+CH3 = CH3CHCH 2.40E+38 -8.21 17100.0 !99DAV/LAW RRKM 10 atm # C2H2+CH3 = CH3CHCH 1.40E+39 -8.06 20200.0 !99DAV/LAW RRKM 100 atm # 99DAV/LAW RRKM 1 atm reaction( "C2H2 + CH3 <=> aC3H5", [2.68000E+053, -12.82, 35730]) # Reaction 174 # C2H2+CH3 = aC3H5 3.64E+52 -12.46 36127.0 !99DAV/LAW RRKM 2 atm # C2H2+CH3 = aC3H5 1.04E+51 -11.89 36476.0 !99DAV/LAW RRKM 5 atm # Reactions of Vinylidene # Estimated reaction( "H2CC + H <=> C2H2 + H", [1.00000E+014, 0, 0]) # Reaction 175 # Estimated reaction( "H2CC + OH <=> CH2CO + H", [2.00000E+013, 0, 0]) # Reaction 176 # 99LAS/WAN reaction( "H2CC + O2 <=> HCO + HCO", [1.00000E+013, 0, 0]) # Reaction 177 # 99LAS/WAN falloff_reaction( "H2CC + C2H2 (+ M) <=> C4H4 (+ M)", kf = [3.50000E+005, 2.055, -2400], kf0 = [1.40000E+060, -12.599, 7417], falloff = Troe(A = 0.98, T3 = 56, T1 = 580, T2 = 4164), efficiencies = " C2H2:3 C2H4:3 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 178 # Estimated reaction( "H2CC + C2H4 <=> C4H6", [1.00000E+012, 0, 0]) # Reaction 179 # Reactions of CH2CO/HCCOH # calculated RRKM falloff_reaction( "CH2CO + H (+ M) <=> CH2CHO (+ M)", kf = [3.30000E+014, -0.06, 8500], kf0 = [3.80000E+041, -7.64, 11900], falloff = Troe(A = 0.337, T3 = 1707, T1 = 3200, T2 = 4131), efficiencies = " AR:0.7 C2H2:3 C2H4:3 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 180 # GRI reaction( "CH2CO + H <=> HCCO + H2", [5.00000E+013, 0, 8000]) # Reaction 181 # calculated RRKM reaction( "CH2CO + H <=> CH3 + CO", [1.50000E+009, 1.43, 2690]) # Reaction 182 # GRI reaction( "CH2CO + O <=> HCCO + OH", [1.00000E+013, 0, 8000]) # Reaction 183 # GRI reaction( "CH2CO + O <=> CH2 + CO2", [1.75000E+012, 0, 1350]) # Reaction 184 # GRI reaction( "CH2CO + OH <=> HCCO + H2O", [7.50000E+012, 0, 2000]) # Reaction 185 # GRI reaction( "HCCOH + H <=> CH2CO + H", [1.00000E+013, 0, 0]) # Reaction 186 # Reactions of C2H3 # GRI1.2 falloff_reaction( "C2H3 + H (+ M) <=> C2H4 (+ M)", kf = [6.08000E+012, 0.27, 280], kf0 = [1.40000E+030, -3.86, 3320], falloff = Troe(A = 0.782, T3 = 207.5, T1 = 2663, T2 = 6095), efficiencies = " AR:0.7 C2H2:3 C2H4:3 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 187 # 86TSA/HAM reaction( "C2H3 + H <=> C2H2 + H2", [9.00000E+013, 0, 0]) # Reaction 188 # Estimated reaction( "C2H3 + H <=> H2CC + H2", [6.00000E+013, 0, 0]) # Reaction 189 # 86TSA/HAM reaction( "C2H3 + O <=> CH2CO + H", [4.80000E+013, 0, 0]) # Reaction 190 # 86TSA/HAM reaction( "C2H3 + O <=> CH3 + CO", [4.80000E+013, 0, 0]) # Reaction 191 # 86TSA/HAM reaction( "C2H3 + OH <=> C2H2 + H2O", [3.01100E+013, 0, 0]) # Reaction 192 # 96MEB/DIA reaction( "C2H3 + O2 <=> C2H2 + HO2", [1.34000E+006, 1.61, -383.4]) # Reaction 193 # 96MEB/DIA reaction( "C2H3 + O2 <=> CH2CHO + O", [3.00000E+011, 0.29, 11]) # Reaction 194 # 96MEB/DIA reaction( "C2H3 + O2 <=> HCO + CH2O", [4.60000E+016, -1.39, 1010]) # Reaction 195 # Estimated reaction( "C2H3 + HO2 <=> CH2CHO + OH", [1.00000E+013, 0, 0]) # Reaction 196 # 86TSA/HAM reaction( "C2H3 + H2O2 <=> C2H4 + HO2", [1.21000E+010, 0, -596]) # Reaction 197 # 86TSA/HAM reaction( "C2H3 + HCO <=> C2H4 + CO", [9.03300E+013, 0, 0]) # Reaction 198 # 86TSA/HAM reaction( "C2H3 + HCO <=> C2H3CHO", [1.80000E+013, 0, 0]) # Reaction 199 # 86TSA/HAM reaction( "C2H3 + CH3 <=> C2H2 + CH4", [3.92000E+011, 0, 0]) # Reaction 200 # 86TSA/HAM falloff_reaction( "C2H3 + CH3 (+ M) <=> C3H6 (+ M)", kf = [2.50000E+013, 0, 0], kf0 = [4.27000E+058, -11.94, 9769.8], falloff = Troe(A = 0.175, T3 = 1340.6, T1 = 60000, T2 = 10139.8), efficiencies = " AR:0.7 C2H2:3 C2H4:3 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 201 # 86TSA/HAM reaction( "C2H3 + CH3 <=> aC3H5 + H", [1.50000E+024, -2.83, 18618]) # Reaction 202 # 97WAN/FRE reaction( "C2H3 + C2H2 <=> C4H4 + H", [5.00000E+014, -0.71, 6700]) # Reaction 203 # 97WAN/FRE reaction( "C2H3 + C2H2 <=> n-C4H5", [9.30000E+038, -8.76, 12000]) # Reaction 204 # 97WAN/FRE reaction( "C2H3 + C2H2 <=> i-C4H5", [1.60000E+046, -10.98, 18600]) # Reaction 205 # 97WAN/FRE reaction( "C2H3 + C2H3 <=> C4H6", [1.50000E+042, -8.84, 12483]) # Reaction 206 # 97WAN/FRE reaction( "C2H3 + C2H3 <=> i-C4H5 + H", [1.20000E+022, -2.44, 13654]) # Reaction 207 # 97WAN/FRE reaction( "C2H3 + C2H3 <=> n-C4H5 + H", [2.40000E+020, -2.04, 15361]) # Reaction 208 # NIST DB reaction( "C2H3 + C2H3 <=> C2H2 + C2H4", [9.60000E+011, 0, 0]) # Reaction 209 # Reactions of CH2CHO # CH2CHO = CH3+CO 2.340E+43 -10.099 45600.00 !RRKM 0.026 atm # CH2CHO = CH3+CO 7.200E+42 -9.521 47000.00 !RRKM 0.5 atm # RRKM 1 atm reaction( "CH2CHO <=> CH3 + CO", [7.80000E+041, -9.147, 46900]) # Reaction 210 # CH2CHO = CH3+CO 1.200E+37 -7.456 46100.00 !RRKM 10 atm # Calculated RRKM falloff_reaction( "CH2CHO + H (+ M) <=> CH3CHO (+ M)", kf = [1.00000E+014, 0, 0], kf0 = [5.20000E+039, -7.297, 4700], falloff = Troe(A = 0.55, T3 = 8900, T1 = 4350, T2 = 7244), efficiencies = " C2H2:3 C2H4:3 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 211 # Estimated reaction( "CH2CHO + H <=> CH3CO + H", [5.00000E+012, 0, 0]) # Reaction 212 # Estimated reaction( "CH2CHO + H <=> CH3 + HCO", [9.00000E+013, 0, 0]) # Reaction 213 # 82MIL/MIT reaction( "CH2CHO + H <=> CH2CO + H2", [2.00000E+013, 0, 4000]) # Reaction 214 # 82MIL/MIT reaction( "CH2CHO + O <=> CH2CO + OH", [2.00000E+013, 0, 4000]) # Reaction 215 # 82MIL/MIT reaction( "CH2CHO + OH <=> CH2CO + H2O", [1.00000E+013, 0, 2000]) # Reaction 216 # 92BAU/COB reaction( "CH2CHO + O2 <=> CH2CO + HO2", [1.40000E+011, 0, 0]) # Reaction 217 # 92BAU/COB reaction( "CH2CHO + O2 <=> CH2O + CO + OH", [1.80000E+010, 0, 0]) # Reaction 218 # # Reactions of CH3CO # kinf, RRKM falloff_reaction( "CH3 + CO (+ M) <=> CH3CO (+ M)", kf = [4.85000E+007, 1.65, 6150], kf0 = [7.80000E+030, -5.395, 8600], falloff = Troe(A = 0.258, T3 = 598, T1 = 21002, T2 = 1773), efficiencies = " AR:0.7 C2H2:3 C2H4:3 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 219 # 86TSA/HAM falloff_reaction( "CH3CO + H (+ M) <=> CH3CHO (+ M)", kf = [9.60000E+013, 0, 0], kf0 = [3.85000E+044, -8.569, 5500], falloff = Troe(A = 1, T3 = 2900, T1 = 2900, T2 = 5132), efficiencies = " C2H2:3 C2H4:3 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 220 # 86TSA/HAM reaction( "CH3CO + H <=> CH3 + HCO", [9.60000E+013, 0, 0]) # Reaction 221 # 92BAU/COB reaction( "CH3CO + O <=> CH2CO + OH", [3.90000E+013, 0, 0]) # Reaction 222 # 86TSA/HAM; 92BAU/COB reaction( "CH3CO + O <=> CH3 + CO2", [1.50000E+014, 0, 0]) # Reaction 223 # 86TSA/HAM reaction( "CH3CO + OH <=> CH2CO + H2O", [1.20000E+013, 0, 0]) # Reaction 224 # 86TSA/HAM reaction( "CH3CO + OH <=> CH3 + CO + OH", [3.00000E+013, 0, 0]) # Reaction 225 # 86TSA/HAM reaction( "CH3CO + HO2 <=> CH3 + CO2 + OH", [3.00000E+013, 0, 0]) # Reaction 226 # 86TSA/HAM reaction( "CH3CO + H2O2 <=> CH3CHO + HO2", [1.80000E+011, 0, 8226]) # Reaction 227 # Reactions of CH3CHO # NIST DB reaction( "CH3CHO <=> CH3 + HCO", [1.28000E+015, 0, 77960]) # Reaction 228 # 92BAU/COB reaction( "CH3CHO + H <=> CH3CO + H2", [4.10000E+009, 1.16, 2400]) # Reaction 229 # 67LAM/CHR reaction( "CH3CHO + H <=> CH4 + HCO", [5.00000E+010, 0, 0]) # Reaction 230 # 92BAU/COB reaction( "CH3CHO + O <=> CH3CO + OH", [5.80000E+012, 0, 1800]) # Reaction 231 # 92BAU/COB reaction( "CH3CHO + OH <=> CH3CO + H2O", [2.35000E+010, 0.73, -1110]) # Reaction 232 # 92BAU/COB reaction( "CH3CHO + CH3 <=> CH3CO + CH4", [2.00000E-006, 5.6, 2460]) # Reaction 233 # NIST DB reaction( "CH3CHO + HCO <=> CO + HCO + CH4", [8.00000E+012, 0, 10400]) # Reaction 234 # 92BAU/COB reaction( "CH3CHO + O2 <=> CH3CO + HO2", [3.00000E+013, 0, 39100]) # Reaction 235 # Reactions of CH2OCH2 (ethylene oxide) # 83LIF/BEN reaction( "CH2OCH2 <=> CH3 + HCO", [3.63000E+013, 0, 57200]) # Reaction 236 # 83LIF/BEN reaction( "CH2OCH2 <=> CH3CHO", [7.26000E+013, 0, 57200]) # Reaction 237 # 83LIF/BEN reaction( "CH2OCH2 <=> CH4 + CO", [1.21000E+013, 0, 57200]) # Reaction 238 # 83LIF/BEN reaction( "CH2OCH2 + H <=> CH2OCH + H2", [2.00000E+013, 0, 8300]) # Reaction 239 # 83LIF/BEN reaction( "CH2OCH2 + H <=> C2H3 + H2O", [5.00000E+009, 0, 5000]) # Reaction 240 # 83LIF/BEN reaction( "CH2OCH2 + H <=> C2H4 + OH", [9.51000E+010, 0, 5000]) # Reaction 241 # 78BOG/HAN reaction( "CH2OCH2 + O <=> CH2OCH + OH", [1.91000E+012, 0, 5250]) # Reaction 242 # 84BOL/KEE reaction( "CH2OCH2 + OH <=> CH2OCH + H2O", [1.78000E+013, 0, 3610]) # Reaction 243 # 84BOL/KEE reaction( "CH2OCH2 + CH3 <=> CH2OCH + CH4", [1.07000E+012, 0, 11830]) # Reaction 244 # Reactions of CH2OCH # 84BOL/KEE three_body_reaction( "CH2OCH + M <=> CH3 + CO + M", [3.16000E+014, 0, 12000]) # Reaction 245 # 96WUR/McG three_body_reaction( "CH2OCH + M <=> CH2CHO + M", [5.00000E+009, 0, 0]) # Reaction 246 # 83LIF/BEN three_body_reaction( "CH2OCH + M <=> CH2CO + H + M", [3.00000E+013, 0, 8000]) # Reaction 247 # Reactions of C2H4 # GRI### falloff_reaction( "C2H4 (+ M) <=> H2 + H2CC (+ M)", kf = [8.00000E+012, 0.44, 88770], kf0 = [7.00000E+050, -9.31, 99860], falloff = Troe(A = 0.7345, T3 = 180, T1 = 1035, T2 = 5417), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 248 # 86TSA/HAM reaction( "C2H4 + H <=> C2H5", [8.42000E+008, 1.49, -990]) # Reaction 249 # 96KNY/BEN reaction( "C2H4 + H <=> C2H3 + H2", [5.07000E+007, 1.9, 12950]) # Reaction 250 # 87MAH/MAR reaction( "C2H4 + O <=> C2H3 + OH", [1.51000E+007, 1.9, 3740]) # Reaction 251 # 87MAH/MAR reaction( "C2H4 + O <=> CH3 + HCO", [1.92000E+007, 1.83, 220]) # Reaction 252 # 87MAH/MAR reaction( "C2H4 + O <=> CH2 + CH2O", [3.84000E+005, 1.83, 220]) # Reaction 253 # 88LIU/MUL1 reaction( "C2H4 + OH <=> C2H3 + H2O", [3.60000E+006, 2, 2500]) # Reaction 254 # Estimated reaction( "C2H4 + HCO <=> C2H5 + CO", [1.00000E+007, 2, 8000]) # Reaction 255 # Estimated reaction( "C2H4 + CH <=> aC3H4 + H", [3.00000E+013, 0, 0]) # Reaction 256 # Estimated reaction( "C2H4 + CH <=> pC3H4 + H", [3.00000E+013, 0, 0]) # Reaction 257 # Estimated reaction( "C2H4 + CH2 <=> aC3H5 + H", [2.00000E+013, 0, 6000]) # Reaction 258 # Estimated reaction( "C2H4 + CH2* <=> H2CC + CH4", [5.00000E+013, 0, 0]) # Reaction 259 # Estimated reaction( "C2H4 + CH2* <=> aC3H5 + H", [5.00000E+013, 0, 0]) # Reaction 260 # GRI reaction( "C2H4 + CH3 <=> C2H3 + CH4", [2.27000E+005, 2, 9200]) # Reaction 261 # 86TSA/HAM reaction( "C2H4 + CH3 <=> nC3H7", [3.30000E+011, 0, 7700]) # Reaction 262 # 86TSA/HAM reaction( "C2H4 + C2H <=> C4H4 + H", [1.20000E+013, 0, 0]) # Reaction 263 # 86TSA/HAM reaction( "C2H4 + O2 <=> C2H3 + HO2", [4.22000E+013, 0, 60800]) # Reaction 264 # C2H4+C2H3 = C4H7 1.21E+05 2.33 3680.0 !97WAN/FRE RRKM kinf # C2H4+C2H3 = C4H7 1.23E+35 -7.76 9930.0 !97WAN/FRE RRKM 0.1 atm # 97WAN/FRE RRKM 1 atm reaction( "C2H4 + C2H3 <=> C4H7", [7.93000E+038, -8.47, 14220]) # Reaction 265 # C2H4+C2H3 = C4H7 2.99E+36 -7.40 15480.0 !97WAN/FRE RRKM 10 atm # 92BAU/COB reaction( "C2H4 + HO2 <=> CH2OCH2 + OH", [2.82000E+012, 0, 17100]) # Reaction 266 # Reactions of C2H5 # GRI falloff_reaction( "C2H5 + H (+ M) <=> C2H6 (+ M)", kf = [5.21000E+017, -0.99, 1580], kf0 = [1.99000E+041, -7.08, 6685], falloff = Troe(A = 0.8422, T3 = 125, T1 = 2219, T2 = 6882), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 267 # GRI reaction( "C2H5 + H <=> C2H4 + H2", [2.00000E+012, 0, 0]) # Reaction 268 # 86TSA/HAM reaction( "C2H5 + O <=> CH3 + CH2O", [1.60400E+013, 0, 0]) # Reaction 269 # 86TSA/HAM reaction( "C2H5 + O <=> CH3CHO + H", [8.02000E+013, 0, 0]) # Reaction 270 # 90BOZ/DEA reaction( "C2H5 + O2 <=> C2H4 + HO2", [2.00000E+010, 0, 0]) # Reaction 271 # 86TSA/HAM reaction( "C2H5 + HO2 <=> C2H6 + O2", [3.00000E+011, 0, 0]) # Reaction 272 # 86TSA/HAM reaction( "C2H5 + HO2 <=> C2H4 + H2O2", [3.00000E+011, 0, 0]) # Reaction 273 # 86TSA/HAM reaction( "C2H5 + HO2 <=> CH3 + CH2O + OH", [2.40000E+013, 0, 0]) # Reaction 274 # 86TSA/HAM reaction( "C2H5 + H2O2 <=> C2H6 + HO2", [8.70000E+009, 0, 974]) # Reaction 275 # 88TSA falloff_reaction( "C2H5 + CH3 (+ M) <=> C3H8 (+ M)", kf = [4.90000E+014, -0.5, 0], kf0 = [6.80000E+061, -13.42, 6000], falloff = Troe(A = 1, T3 = 1000, T1 = 1433.9, T2 = 5328.8), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 276 # 86TSA/HAM falloff_reaction( "C2H5 + C2H3 (+ M) <=> C4H81 (+ M)", kf = [1.50000E+013, 0, 0], kf0 = [1.55000E+056, -11.79, 8984.5], falloff = Troe(A = 0.198, T3 = 2277.9, T1 = 60000, T2 = 5723.2), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 277 # C2H5+C2H3 = aC3H5+CH3 8.00E+25 -3.46 11775.0 !86TSA/HAM RRKM 0.1 atm # 86TSA/HAM RRKM 1 atm reaction( "C2H5 + C2H3 <=> aC3H5 + CH3", [3.90000E+032, -5.22, 19747]) # Reaction 278 # C2H5+C2H3 = aC3H5+CH3 3.90E+29 -4.24 22311.0 !86TSA/HAM RRKM 10 atm # Reactions of C2H6 # GRI reaction( "C2H6 + H <=> C2H5 + H2", [1.15000E+008, 1.9, 7530]) # Reaction 279 # GRI reaction( "C2H6 + O <=> C2H5 + OH", [8.98000E+007, 1.92, 5690]) # Reaction 280 # GRI reaction( "C2H6 + OH <=> C2H5 + H2O", [3.54000E+006, 2.12, 870]) # Reaction 281 # GRI reaction( "C2H6 + CH2* <=> C2H5 + CH3", [4.00000E+013, 0, -550]) # Reaction 282 # GRI reaction( "C2H6 + CH3 <=> C2H5 + CH4", [6.14000E+006, 1.74, 10450]) # Reaction 283 # Reactions of C3H2 # Estimated reaction( "C3H2 + H <=> C3H3", [1.00000E+013, 0, 0]) # Reaction 284 # 83WAR/BOC reaction( "C3H2 + O <=> C2H2 + CO", [6.80000E+013, 0, 0]) # Reaction 285 # 83WAR/BOC reaction( "C3H2 + OH <=> HCO + C2H2", [6.80000E+013, 0, 0]) # Reaction 286 # 95PAU/VOL reaction( "C3H2 + O2 <=> HCCO + H + CO", [2.00000E+012, 0, 1000]) # Reaction 287 # Estimated reaction( "C3H2 + CH <=> C4H2 + H", [5.00000E+013, 0, 0]) # Reaction 288 # Estimated reaction( "C3H2 + CH2 <=> n-C4H3 + H", [5.00000E+013, 0, 0]) # Reaction 289 # Estimated reaction( "C3H2 + CH3 <=> C4H4 + H", [5.00000E+012, 0, 0]) # Reaction 290 # Estimated reaction( "C3H2 + HCCO <=> n-C4H3 + CO", [1.00000E+013, 0, 0]) # Reaction 291 # Estimated reaction( "C3H2 + C3H3 <=> A1-", [7.00000E+012, 0, 0]) # Reaction 292 # Reactions of C3H3 # Estimated reaction( "C3H3 + H <=> pC3H4", [1.50000E+013, 0, 0]) # Reaction 293 # Estimated reaction( "C3H3 + H <=> aC3H4", [2.50000E+012, 0, 0]) # Reaction 294 # 95PAU/VOL reaction( "C3H3 + H <=> C3H2 + H2", [5.00000E+013, 0, 1000]) # Reaction 295 # 89MIL/BOW reaction( "C3H3 + O <=> CH2O + C2H", [2.00000E+013, 0, 0]) # Reaction 296 # 89MIL/BOW reaction( "C3H3 + OH <=> C3H2 + H2O", [2.00000E+013, 0, 0]) # Reaction 297 # 88SLA/GUT reaction( "C3H3 + O2 <=> CH2CO + HCO", [3.00000E+010, 0, 2868]) # Reaction 298 # Estimated reaction( "C3H3 + HO2 <=> OH + CO + C2H3", [8.00000E+011, 0, 0]) # Reaction 299 # 99DAV/LAW reaction( "C3H3 + HO2 <=> aC3H4 + O2", [3.00000E+011, 0, 0]) # Reaction 300 # 99DAV/LAW reaction( "C3H3 + HO2 <=> pC3H4 + O2", [2.50000E+012, 0, 0]) # Reaction 301 # Estimated reaction( "C3H3 + HCO <=> aC3H4 + CO", [2.50000E+013, 0, 0]) # Reaction 302 # Estimated reaction( "C3H3 + HCO <=> pC3H4 + CO", [2.50000E+013, 0, 0]) # Reaction 303 # Estimated reaction( "C3H3 + HCCO <=> C4H4 + CO", [2.50000E+013, 0, 0]) # Reaction 304 # Estimated reaction( "C3H3 + CH <=> i-C4H3 + H", [5.00000E+013, 0, 0]) # Reaction 305 # 92MIL/MEL reaction( "C3H3 + CH2 <=> C4H4 + H", [5.00000E+013, 0, 0]) # Reaction 306 # 97WAN/FRE falloff_reaction( "C3H3 + CH3 (+ M) <=> C4H612 (+ M)", kf = [1.50000E+012, 0, 0], kf0 = [2.60000E+057, -11.94, 9770], falloff = Troe(A = 0.175, T3 = 1340.6, T1 = 60000, T2 = 9769.8), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 307 # 97WAN/FRE reaction( "C3H3 + C3H3 <=> A1- + H", [5.00000E+012, 0, 0]) # Reaction 308 # 97WAN/FRE reaction( "C3H3 + C3H3 <=> A1", [2.00000E+012, 0, 0]) # Reaction 309 # = C3H5+C2H2 reaction( "C3H3 + C2H4 <=> C5H6 + H", [5.00000E+014, 0, 25000]) # Reaction 310 # 97JON/BAC reaction( "C3H3 + C4H4 <=> A1CH2", [6.53000E+005, 1.28, -4611]) # Reaction 311 # = C3H3+C4H4 reaction( "C3H3 + C4H6 <=> A1CH3 + H", [6.53000E+005, 1.28, -4611]) # Reaction 312 # Reactions of aC3H4 # 99DAV/LAW reaction( "aC3H4 + H <=> C3H3 + H2", [1.30000E+006, 2, 5500]) # Reaction 313 # 99DAV/LAW RRKM 1 atm reaction( "aC3H4 + H <=> CH3CHCH", [5.40000E+029, -6.09, 16300]) # Reaction 314 # aC3H4+H = CH3CHCH 2.60E+31 -6.23 18700.0 !99DAV/LAW RRKM 10 atm # aC3H4+H = CH3CHCH 3.20E+31 -5.88 21500.0 !99DAV/LAW RRKM 100 atm # 99DAV/LAW RRKM 1 atm reaction( "aC3H4 + H <=> CH3CCH2", [9.46000E+042, -9.43, 11190]) # Reaction 315 # aC3H4+H = CH3CCH2 8.47E+43 -9.59 12462.0 !99DAV/LAW RRKM 2 atm # aC3H4+H = CH3CCH2 6.98E+44 -9.70 14032.0 !99DAV/LAW RRKM 5 atm # 99DAV/LAW RRKM 1 atm reaction( "aC3H4 + H <=> aC3H5", [1.52000E+059, -13.54, 26949]) # Reaction 316 # aC3H4+H = aC3H5 3.78E+57 -12.98 26785.0 !99DAV/LAW RRKM 2 atm # aC3H4+H = aC3H5 7.34E+54 -12.09 26187.0 !99DAV/LAW RRKM 5 atm # 98DAV/LAW reaction( "aC3H4 + O <=> C2H4 + CO", [2.00000E+007, 1.8, 1000]) # Reaction 317 # 97WAN/FRE reaction( "aC3H4 + OH <=> C3H3 + H2O", [5.30000E+006, 2, 2000]) # Reaction 318 # 87WU/KER reaction( "aC3H4 + CH3 <=> C3H3 + CH4", [1.30000E+012, 0, 7700]) # Reaction 319 # 97WAN/FRE reaction( "aC3H4 + C2H <=> C2H2 + C3H3", [1.00000E+013, 0, 0]) # Reaction 320 # Reactions of pC3H4 # pC3H4 = cC3H4 1.73E+12 0.31 60015.0 !99DAV/LAW RRKM kinf # pC3H4 = cC3H4 2.84E+45 -10.45 69284.0 !99DAV/LAW RRKM 0.4 atm # 99DAV/LAW RRKM 1 atm reaction( "pC3H4 <=> cC3H4", [1.20000E+044, -9.92, 69250]) # Reaction 321 # pC3H4 = cC3H4 5.47E+42 -9.43 69089.0 !99DAV/LAW RRKM 2 atm # pC3H4 = cC3H4 3.92E+40 -8.69 68706.0 !99DAV/LAW RRKM 5 atm # pC3H4 = aC3H4 5.81E+62 -14.63 91211.0 !99DAV/LAW RRKM 0.4 atm # 99DAV/LAW RRKM 1 atm reaction( "pC3H4 <=> aC3H4", [5.15000E+060, -13.93, 91117]) # Reaction 322 # pC3H4 = aC3H4 7.64E+59 -13.59 91817.0 !99DAV/LAW RRKM 2 atm # pC3H4 = aC3H4 3.12E+58 -13.07 92680.0 !99DAV/LAW RRKM 5 atm # 99DAV/LAW RRKM 1 atm reaction( "pC3H4 + H <=> aC3H4 + H", [6.27000E+017, -0.91, 10079]) # Reaction 323 # pC3H4+H = aC3H4+H 1.50E+18 -1.00 10756.0 !99DAV/LAW RRKM 2 atm # pC3H4+H = aC3H4+H 1.93E+18 -1.01 11523.0 !99DAV/LAW RRKM 5 atm # 99DAV/LAW RRKM 1 atm reaction( "pC3H4 + H <=> CH3CCH2", [1.66000E+047, -10.58, 13690]) # Reaction 324 # pC3H4+H = CH3CCH2 5.04E+47 -10.61 14707.0 !99DAV/LAW RRKM 2 atm # pC3H4+H = CH3CCH2 9.62E+47 -10.55 15910.0 !99DAV/LAW RRKM 5 atm # 99DAV/LAW RRKM 1 atm reaction( "pC3H4 + H <=> CH3CHCH", [5.50000E+028, -5.74, 4300]) # Reaction 325 # pC3H4+H = CH3CHCH 1.00E+34 -6.88 8900.0 !99DAV/LAW RRKM 10 atm # pC3H4+H = CH3CHCH 9.70E+37 -7.63 13800.0 !99DAV/LAW RRKM 100 atm # 99DAV/LAW RRKM 1 atm reaction( "pC3H4 + H <=> aC3H5", [4.91000E+060, -14.37, 31644]) # Reaction 326 # pC3H4+H = aC3H5 3.04E+60 -14.19 32642.0 !99DAV/LAW RRKM 2 atm # pC3H4+H = aC3H5 9.02E+59 -13.89 33953.0 !99DAV/LAW RRKM 5 atm # 97WAN/FRE reaction( "pC3H4 + H <=> C3H3 + H2", [1.30000E+006, 2, 5500]) # Reaction 327 # Estimated reaction( "pC3H4 + C3H3 <=> aC3H4 + C3H3", [6.14000E+006, 1.74, 10450]) # Reaction 328 # 96ADU/BLU# reaction( "pC3H4 + O <=> HCCO + CH3", [7.30000E+012, 0, 2250]) # Reaction 329 # 96ADU/BLU# reaction( "pC3H4 + O <=> C2H4 + CO", [1.00000E+013, 0, 2250]) # Reaction 330 # 98DAV/LAW reaction( "pC3H4 + OH <=> C3H3 + H2O", [1.00000E+006, 2, 100]) # Reaction 331 # Estimated reaction( "pC3H4 + C2H <=> C2H2 + C3H3", [1.00000E+013, 0, 0]) # Reaction 332 # 87WU/KER reaction( "pC3H4 + CH3 <=> C3H3 + CH4", [1.80000E+012, 0, 7700]) # Reaction 333 # Reactions of cC3H4 # cC3H4 = aC3H4 1.98E+12 0.56 42240.0 !99DAV/LAW RRKM kinf # cC3H4 = aC3H4 7.59E+40 -9.07 48831.0 !99DAV/LAW RRKM 0.4 atm # 99DAV/LAW RRKM 1 atm reaction( "cC3H4 <=> aC3H4", [4.89000E+041, -9.17, 49594]) # Reaction 334 # cC3H4 = aC3H4 8.81E+41 -9.15 50073.0 !99DAV/LAW RRKM 2 atm # cC3H4 = aC3H4 4.33E+41 -8.93 50475.0 !99DAV/LAW RRKM 5 atm # Reactions of allyl # 91TSA falloff_reaction( "aC3H5 + H (+ M) <=> C3H6 (+ M)", kf = [2.00000E+014, 0, 0], kf0 = [1.33000E+060, -12, 5967.8], falloff = Troe(A = 0.02, T3 = 1096.6, T1 = 1096.6, T2 = 6859.5), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 335 # 91TSA reaction( "aC3H5 + H <=> aC3H4 + H2", [1.80000E+013, 0, 0]) # Reaction 336 # 91TSA reaction( "aC3H5 + O <=> C2H3CHO + H", [6.00000E+013, 0, 0]) # Reaction 337 # aC3H5+OH = C2H3CHO+H+H 5.30E+37 -6.71 29306.0 !91TSA RRKM 0.1 atm # 91TSA RRKM 1 atm reaction( "aC3H5 + OH <=> C2H3CHO + H + H", [4.20000E+032, -5.16, 30126]) # Reaction 338 # aC3H5+OH = C2H3CHO+H+H 1.60E+20 -1.56 26330.0 !91TSA RRKM 10 atm # 91TSA reaction( "aC3H5 + OH <=> aC3H4 + H2O", [6.00000E+012, 0, 0]) # Reaction 339 # 93BOZ/DEA RRKM 1 atm reaction( "aC3H5 + O2 <=> aC3H4 + HO2", [4.99000E+015, -1.4, 22428]) # Reaction 340 # aC3H5+O2 = aC3H4+HO2 2.18E+21 -2.85 30755.0 !93BOZ/DEA RRKM 10 atm # 93BOZ/DEA RRKM 1 atm reaction( "aC3H5 + O2 <=> CH3CO + CH2O", [1.19000E+015, -1.01, 20128]) # Reaction 341 # aC3H5+O2 = CH3CO+CH2O 7.14E+15 -1.21 21046.0 !93BOZ/DEA RRKM 10 atm # 93BOZ/DEA RRKM 1 atm reaction( "aC3H5 + O2 <=> C2H3CHO + OH", [1.82000E+013, -0.41, 22859]) # Reaction 342 # aC3H5+O2 = C2H3CHO+OH 2.47E+13 -0.45 23017.0 !93BOZ/DEA RRKM 10 atm # 92BAU/COB reaction( "aC3H5 + HO2 <=> C3H6 + O2", [2.66000E+012, 0, 0]) # Reaction 343 # 92BAU/COB reaction( "aC3H5 + HO2 <=> OH + C2H3 + CH2O", [6.60000E+012, 0, 0]) # Reaction 344 # 91TSA reaction( "aC3H5 + HCO <=> C3H6 + CO", [6.00000E+013, 0, 0]) # Reaction 345 # 91TSA falloff_reaction( "aC3H5 + CH3 (+ M) <=> C4H81 (+ M)", kf = [1.00000E+014, -0.32, -262.3], kf0 = [3.91000E+060, -12.81, 6250], falloff = Troe(A = 0.104, T3 = 1606, T1 = 60000, T2 = 6118.4), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 346 # 91TSA reaction( "aC3H5 + CH3 <=> aC3H4 + CH4", [3.00000E+012, -0.32, -131]) # Reaction 347 # 99DAV/LAW RRKM 1 atm reaction( "aC3H5 <=> CH3CCH2", [7.06000E+056, -14.08, 75868]) # Reaction 348 # aC3H5 = CH3CCH2 4.80E+55 -13.59 75949.0 !99DAV/LAW RRKM 2 atm # aC3H5 = CH3CCH2 4.86E+53 -12.81 75883.0 !99DAV/LAW RRKM 5 atm # 99DAV/LAW RRKM 1 atm reaction( "aC3H5 <=> CH3CHCH", [5.00000E+051, -13.02, 73300]) # Reaction 349 # aC3H5 = CH3CHCH 9.70E+48 -11.73 73700.0 !99DAV/LAW RRKM 10 atm # aC3H5 = CH3CHCH 4.86E+44 -9.84 73400.0 !99DAV/LAW RRKM 100 atm # 91TSA reaction( "aC3H5 + C2H2 <=> C5H6 + H", [3.97000E+014, 0, 24892]) # Reaction 350 # Reactions of CH3CCH2 # 99DAV/LAW RRKM 1 atm reaction( "CH3CCH2 <=> CH3CHCH", [1.50000E+048, -12.71, 53900]) # Reaction 351 # CH3CCH2 = CH3CHCH 5.10E+52 -13.37 57200.0 !99DAV/LAW RRKM 10 atm # CH3CCH2 = CH3CHCH 5.80E+51 -12.43 59200.0 !99DAV/LAW RRKM 100 atm # 99DAV/LAW reaction( "CH3CCH2 + H <=> pC3H4 + H2", [3.34000E+012, 0, 0]) # Reaction 352 # Estimated reaction( "CH3CCH2 + O <=> CH3 + CH2CO", [6.00000E+013, 0, 0]) # Reaction 353 # Estimated reaction( "CH3CCH2 + OH <=> CH3 + CH2CO + H", [5.00000E+012, 0, 0]) # Reaction 354 # 99DAV/LAW reaction( "CH3CCH2 + O2 <=> CH3CO + CH2O", [1.00000E+011, 0, 0]) # Reaction 355 # Estimated reaction( "CH3CCH2 + HO2 <=> CH3 + CH2CO + OH", [2.00000E+013, 0, 0]) # Reaction 356 # Estimated reaction( "CH3CCH2 + HCO <=> C3H6 + CO", [9.00000E+013, 0, 0]) # Reaction 357 # 99DAV/LAW reaction( "CH3CCH2 + CH3 <=> pC3H4 + CH4", [1.00000E+011, 0, 0]) # Reaction 358 # Reactions of CH3CHCH # = CH3CCH2+H reaction( "CH3CHCH + H <=> pC3H4 + H2", [3.34000E+012, 0, 0]) # Reaction 359 # Estimated reaction( "CH3CHCH + O <=> C2H4 + HCO", [6.00000E+013, 0, 0]) # Reaction 360 # Estimated reaction( "CH3CHCH + OH <=> C2H4 + HCO + H", [5.00000E+012, 0, 0]) # Reaction 361 # = CH3CCH2+O2 reaction( "CH3CHCH + O2 <=> CH3CHO + HCO", [1.00000E+011, 0, 0]) # Reaction 362 # = CH3CCH2+HO2 reaction( "CH3CHCH + HO2 <=> C2H4 + HCO + OH", [2.00000E+013, 0, 0]) # Reaction 363 # = CH3CCH2+HCO reaction( "CH3CHCH + HCO <=> C3H6 + CO", [9.00000E+013, 0, 0]) # Reaction 364 # = CH3CCH2+CH3 reaction( "CH3CHCH + CH3 <=> pC3H4 + CH4", [1.00000E+011, 0, 0]) # Reaction 365 # Reactions of C3H6 # 91TSA falloff_reaction( "C3H6 + H (+ M) <=> nC3H7 (+ M)", kf = [1.33000E+013, 0, 3260.7], kf0 = [6.26000E+038, -6.66, 7000], falloff = Troe(A = 1, T3 = 1000, T1 = 1310, T2 = 48097), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 366 # 91TSA falloff_reaction( "C3H6 + H (+ M) <=> iC3H7 (+ M)", kf = [1.33000E+013, 0, 1559.8], kf0 = [8.70000E+042, -7.5, 4721.8], falloff = Troe(A = 1, T3 = 1000, T1 = 645.4, T2 = 6844.3), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 367 # C3H6+H = C2H4+CH3 8.80E+16 -1.05 6461.0 !91TSA RRKM 0.1 atm # 91TSA RRKM 1 atm reaction( "C3H6 + H <=> C2H4 + CH3", [8.00000E+021, -2.39, 11180]) # Reaction 368 # C3H6+H = C2H4+CH3 3.30E+24 -3.04 15610.0 !91TSA RRKM 10 atm # 91TSA reaction( "C3H6 + H <=> aC3H5 + H2", [1.73000E+005, 2.5, 2490]) # Reaction 369 # 91TSA reaction( "C3H6 + H <=> CH3CCH2 + H2", [4.00000E+005, 2.5, 9790]) # Reaction 370 # 91TSA reaction( "C3H6 + H <=> CH3CHCH + H2", [8.04000E+005, 2.5, 12283]) # Reaction 371 # 91TSA reaction( "C3H6 + O <=> CH2CO + CH3 + H", [8.00000E+007, 1.65, 327]) # Reaction 372 # 91TSA reaction( "C3H6 + O <=> C2H3CHO + H + H", [4.00000E+007, 1.65, 327]) # Reaction 373 # 91TSA reaction( "C3H6 + O <=> C2H5 + HCO", [3.50000E+007, 1.65, -972]) # Reaction 374 # 91TSA reaction( "C3H6 + O <=> aC3H5 + OH", [1.80000E+011, 0.7, 5880]) # Reaction 375 # 91TSA reaction( "C3H6 + O <=> CH3CCH2 + OH", [6.00000E+010, 0.7, 7630]) # Reaction 376 # 91TSA reaction( "C3H6 + O <=> CH3CHCH + OH", [1.21000E+011, 0.7, 8960]) # Reaction 377 # 91TSA reaction( "C3H6 + OH <=> aC3H5 + H2O", [3.10000E+006, 2, -298]) # Reaction 378 # 91TSA reaction( "C3H6 + OH <=> CH3CCH2 + H2O", [1.10000E+006, 2, 1450]) # Reaction 379 # 91TSA reaction( "C3H6 + OH <=> CH3CHCH + H2O", [2.14000E+006, 2, 2778]) # Reaction 380 # 91TSA reaction( "C3H6 + HO2 <=> aC3H5 + H2O2", [9.60000E+003, 2.6, 13910]) # Reaction 381 # 91TSA reaction( "C3H6 + CH3 <=> aC3H5 + CH4", [2.20000E+000, 3.5, 5675]) # Reaction 382 # 91TSA reaction( "C3H6 + CH3 <=> CH3CCH2 + CH4", [8.40000E-001, 3.5, 11660]) # Reaction 383 # 91TSA reaction( "C3H6 + CH3 <=> CH3CHCH + CH4", [1.35000E+000, 3.5, 12848]) # Reaction 384 # 91TSA reaction( "C3H6 + C2H3 <=> C4H6 + CH3", [7.23000E+011, 0, 5000]) # Reaction 385 # 85BAL/HIS reaction( "C3H6 + HO2 <=> CH3CHOCH2 + OH", [1.09000E+012, 0, 14200]) # Reaction 386 # Reactions of C2H3CHO # = C2H4+H reaction( "C2H3CHO + H <=> C2H4 + HCO", [1.08000E+011, 0.454, 5820]) # Reaction 387 # = CH2O+O reaction( "C2H3CHO + O <=> C2H3 + OH + CO", [3.00000E+013, 0, 3540]) # Reaction 388 # = C2H4+O reaction( "C2H3CHO + O <=> CH2O + CH2CO", [1.90000E+007, 1.8, 220]) # Reaction 389 # = CH2O+OH reaction( "C2H3CHO + OH <=> C2H3 + H2O + CO", [3.43000E+009, 1.18, -447]) # Reaction 390 # Estimated reaction( "C2H3CHO + CH3 <=> CH2CHCO + CH4", [2.00000E+013, 0, 11000]) # Reaction 391 # = C2H4+C2H3 reaction( "C2H3CHO + C2H3 <=> C4H6 + HCO", [2.80000E+021, -2.44, 14720]) # Reaction 392 # Reactions of CH2CHCO # Estimated reaction( "CH2CHCO <=> C2H3 + CO", [1.00000E+014, 0, 27000]) # Reaction 393 # Estimated reaction( "CH2CHCO + H <=> C2H3CHO", [1.00000E+014, 0, 0]) # Reaction 394 # Reactions of CH3CHOCH2 # 77FLO reaction( "CH3CHOCH2 <=> CH3CH2CHO", [1.84000E+014, 0, 58500]) # Reaction 395 # 94LIF/TAM reaction( "CH3CHOCH2 <=> C2H5 + HCO", [2.45000E+013, 0, 58500]) # Reaction 396 # 94LIF/TAM reaction( "CH3CHOCH2 <=> CH3 + CH2CHO", [2.45000E+013, 0, 58800]) # Reaction 397 # 77FLO reaction( "CH3CHOCH2 <=> CH3COCH3", [1.01000E+014, 0, 59900]) # Reaction 398 # 94LIF/TAM reaction( "CH3CHOCH2 <=> CH3 + CH3CO", [4.54000E+013, 0, 59900]) # Reaction 399 # Reactions of iC3H7 # 88TSA falloff_reaction( "iC3H7 + H (+ M) <=> C3H8 (+ M)", kf = [2.40000E+013, 0, 0], kf0 = [1.70000E+058, -12.08, 11263.7], falloff = Troe(A = 0.649, T3 = 1213.1, T1 = 1213.1, T2 = 13369.7), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 400 # iC3H7+H = CH3+C2H5 5.90E+23 -2.81 10009.0 !88TSA RRKM 0.1 atm # 88TSA RRKM 1 atm reaction( "iC3H7 + H <=> CH3 + C2H5", [1.40000E+028, -3.94, 15916]) # Reaction 401 # iC3H7+H = CH3+C2H5 4.00E+24 -2.83 17542.0 !88TSA RRKM 10 atm # 88TSA reaction( "iC3H7 + H <=> C3H6 + H2", [3.20000E+012, 0, 0]) # Reaction 402 # 88TSA reaction( "iC3H7 + O <=> CH3CHO + CH3", [9.60000E+013, 0, 0]) # Reaction 403 # 88TSA reaction( "iC3H7 + OH <=> C3H6 + H2O", [2.40000E+013, 0, 0]) # Reaction 404 # 88TSA reaction( "iC3H7 + O2 <=> C3H6 + HO2", [1.30000E+011, 0, 0]) # Reaction 405 # 88TSA reaction( "iC3H7 + HO2 <=> CH3CHO + CH3 + OH", [2.40000E+013, 0, 0]) # Reaction 406 # 88TSA reaction( "iC3H7 + HCO <=> C3H8 + CO", [1.20000E+014, 0, 0]) # Reaction 407 # 88TSA reaction( "iC3H7 + CH3 <=> CH4 + C3H6", [2.20000E+014, -0.68, 0]) # Reaction 408 # Reactions of nC3H7 # 88TSA falloff_reaction( "nC3H7 + H (+ M) <=> C3H8 (+ M)", kf = [3.60000E+013, 0, 0], kf0 = [3.01000E+048, -9.32, 5833.6], falloff = Troe(A = 0.498, T3 = 1314, T1 = 1314, T2 = 50000), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 409 # nC3H7+H = C2H5+CH3 3.40E+18 -1.33 5386.0 !88TSA RRKM 0.1 atm # 88TSA RRKM 1 atm reaction( "nC3H7 + H <=> C2H5 + CH3", [3.70000E+024, -2.92, 12505]) # Reaction 410 # nC3H7+H = C2H5+CH3 3.10E+27 -3.59 19059.0 !88TSA RRKM 10 atm # 88TSA reaction( "nC3H7 + H <=> C3H6 + H2", [1.80000E+012, 0, 0]) # Reaction 411 # 88TSA reaction( "nC3H7 + O <=> C2H5 + CH2O", [9.60000E+013, 0, 0]) # Reaction 412 # 88TSA reaction( "nC3H7 + OH <=> C3H6 + H2O", [2.40000E+013, 0, 0]) # Reaction 413 # 88TSA reaction( "nC3H7 + O2 <=> C3H6 + HO2", [9.00000E+010, 0, 0]) # Reaction 414 # 88TSA reaction( "nC3H7 + HO2 <=> C2H5 + OH + CH2O", [2.40000E+013, 0, 0]) # Reaction 415 # 88TSA reaction( "nC3H7 + HCO <=> C3H8 + CO", [6.00000E+013, 0, 0]) # Reaction 416 # 88TSA reaction( "nC3H7 + CH3 <=> CH4 + C3H6", [1.10000E+013, 0, 0]) # Reaction 417 # Reactions of C3H8 # 88TSA reaction( "C3H8 + H <=> H2 + nC3H7", [1.30000E+006, 2.54, 6756]) # Reaction 418 # 88TSA reaction( "C3H8 + H <=> H2 + iC3H7", [1.30000E+006, 2.4, 4471]) # Reaction 419 # 88TSA reaction( "C3H8 + O <=> nC3H7 + OH", [1.90000E+005, 2.68, 3716]) # Reaction 420 # 88TSA reaction( "C3H8 + O <=> iC3H7 + OH", [4.76000E+004, 2.71, 2106]) # Reaction 421 # 88TSA reaction( "C3H8 + OH <=> nC3H7 + H2O", [1.40000E+003, 2.66, 527]) # Reaction 422 # 88TSA reaction( "C3H8 + OH <=> iC3H7 + H2O", [2.70000E+004, 2.39, 393]) # Reaction 423 # 88TSA reaction( "C3H8 + O2 <=> nC3H7 + HO2", [4.00000E+013, 0, 50930]) # Reaction 424 # 88TSA reaction( "C3H8 + O2 <=> iC3H7 + HO2", [4.00000E+013, 0, 47590]) # Reaction 425 # 88TSA reaction( "C3H8 + HO2 <=> nC3H7 + H2O2", [4.76000E+004, 2.55, 16490]) # Reaction 426 # 88TSA reaction( "C3H8 + HO2 <=> iC3H7 + H2O2", [9.64000E+003, 2.6, 13910]) # Reaction 427 # 88TSA reaction( "C3H8 + CH3 <=> CH4 + nC3H7", [9.03000E-001, 3.65, 7153]) # Reaction 428 # 88TSA reaction( "C3H8 + CH3 <=> CH4 + iC3H7", [1.51000E+000, 3.46, 5480]) # Reaction 429 # Reactions of C4H2 # 97WAN/FRE reaction( "C4H2 + H <=> n-C4H3", [1.10000E+042, -8.72, 15300]) # Reaction 430 # 97WAN/FRE reaction( "C4H2 + H <=> i-C4H3", [1.10000E+030, -4.92, 10800]) # Reaction 431 # 84WAR reaction( "C4H2 + O <=> C3H2 + CO", [2.70000E+013, 0, 1720]) # Reaction 432 # 84PER reaction( "C4H2 + OH <=> H2C4O + H", [6.60000E+012, 0, -410]) # Reaction 433 # = C2H2 + C2H reaction( "C4H2 + C2H <=> C6H2 + H", [9.60000E+013, 0, 0]) # Reaction 434 # 97WAN/FRE reaction( "C4H2 + C2H <=> C6H3", [4.50000E+037, -7.68, 7100]) # Reaction 435 # Reactions of H2C4O # 92MIL/MEL reaction( "H2C4O + H <=> C2H2 + HCCO", [5.00000E+013, 0, 3000]) # Reaction 436 # 92MIL/MEL reaction( "H2C4O + OH <=> CH2CO + HCCO", [1.00000E+007, 2, 2000]) # Reaction 437 # Reactions of n-C4H3 # 92WAN reaction( "n-C4H3 <=> i-C4H3", [4.10000E+043, -9.49, 53000]) # Reaction 438 # 92WAN reaction( "n-C4H3 + H <=> i-C4H3 + H", [2.50000E+020, -1.67, 10800]) # Reaction 439 # 92WAN reaction( "n-C4H3 + H <=> C2H2 + H2CC", [6.30000E+025, -3.34, 10014]) # Reaction 440 # 92WAN reaction( "n-C4H3 + H <=> C4H4", [2.00000E+047, -10.26, 13070]) # Reaction 441 # = 0.5*C2H3+H reaction( "n-C4H3 + H <=> C4H2 + H2", [3.00000E+013, 0, 0]) # Reaction 442 # = 0.5*C2H3+OH reaction( "n-C4H3 + OH <=> C4H2 + H2O", [2.00000E+012, 0, 0]) # Reaction 443 # 97WAN/FRE reaction( "n-C4H3 + C2H2 <=> l-C6H4 + H", [2.50000E+014, -0.56, 10600]) # Reaction 444 # 97WAN/FRE reaction( "n-C4H3 + C2H2 <=> A1-", [9.60000E+070, -17.77, 31300]) # Reaction 445 # 97WAN/FRE reaction( "n-C4H3 + C2H2 <=> c-C6H4 + H", [6.90000E+046, -10.01, 30100]) # Reaction 446 # Reactions of i-C4H3 # 92WAN reaction( "i-C4H3 + H <=> C2H2 + H2CC", [2.80000E+023, -2.55, 10780]) # Reaction 447 # 92WAN reaction( "i-C4H3 + H <=> C4H4", [3.40000E+043, -9.01, 12120]) # Reaction 448 # = C2H3+H reaction( "i-C4H3 + H <=> C4H2 + H2", [6.00000E+013, 0, 0]) # Reaction 449 # = C2H3+OH reaction( "i-C4H3 + OH <=> C4H2 + H2O", [4.00000E+012, 0, 0]) # Reaction 450 # 89SLA/BER reaction( "i-C4H3 + O2 <=> HCCO + CH2CO", [7.86000E+016, -1.8, 0]) # Reaction 451 # Reactions of C4H4 # 97WAN/FRE reaction( "C4H4 + H <=> n-C4H5", [1.30000E+051, -11.92, 16500]) # Reaction 452 # 97WAN/FRE reaction( "C4H4 + H <=> i-C4H5", [4.90000E+051, -11.92, 17700]) # Reaction 453 # 97WAN/FRE reaction( "C4H4 + H <=> n-C4H3 + H2", [6.65000E+005, 2.53, 12240]) # Reaction 454 # 97WAN/FRE reaction( "C4H4 + H <=> i-C4H3 + H2", [3.33000E+005, 2.53, 9240]) # Reaction 455 # 97WAN/FRE reaction( "C4H4 + OH <=> n-C4H3 + H2O", [3.10000E+007, 2, 3430]) # Reaction 456 # 97WAN/FRE reaction( "C4H4 + OH <=> i-C4H3 + H2O", [1.55000E+007, 2, 430]) # Reaction 457 # = C4H6+O reaction( "C4H4 + O <=> C3H3 + HCO", [6.00000E+008, 1.45, -860]) # Reaction 458 # = C2H+C2H4 reaction( "C4H4 + C2H <=> l-C6H4 + H", [1.20000E+013, 0, 0]) # Reaction 459 # Reactions of n-C4H5 # 97WAN/FRE reaction( "n-C4H5 <=> i-C4H5", [1.50000E+067, -16.89, 59100]) # Reaction 460 # 97WAN/FRE reaction( "n-C4H5 + H <=> i-C4H5 + H", [3.10000E+026, -3.35, 17423]) # Reaction 461 # 97WAN/FRE reaction( "n-C4H5 + H <=> C4H4 + H2", [1.50000E+013, 0, 0]) # Reaction 462 # 97WAN/FRE reaction( "n-C4H5 + OH <=> C4H4 + H2O", [2.00000E+012, 0, 0]) # Reaction 463 # 97WAN/FRE reaction( "n-C4H5 + HCO <=> C4H6 + CO", [5.00000E+012, 0, 0]) # Reaction 464 # 97WAN/FRE reaction( "n-C4H5 + HO2 <=> C2H3 + CH2CO + OH", [6.60000E+012, 0, 0]) # Reaction 465 # 97WAN/FRE reaction( "n-C4H5 + H2O2 <=> C4H6 + HO2", [1.21000E+010, 0, -596]) # Reaction 466 # Estimated reaction( "n-C4H5 + HO2 <=> C4H6 + O2", [6.00000E+011, 0, 0]) # Reaction 467 # = C2H3+O2=>CH2CHO+O reaction( "n-C4H5 + O2 <=> CH2CHCHCHO + O", [3.00000E+011, 0.29, 11]) # Reaction 468 # = C2H3+O2=>HCO+CH2O reaction( "n-C4H5 + O2 <=> HCO + C2H3CHO", [9.20000E+016, -1.39, 1010]) # Reaction 469 # 97WAN/FRE reaction( "n-C4H5 + C2H2 <=> A1 + H", [1.60000E+016, -1.33, 5400]) # Reaction 470 # 89WES/DEA reaction( "n-C4H5 + C2H3 <=> A1 + H2", [1.84000E-013, 7.07, -3611]) # Reaction 471 # 84COL/BIT reaction( "n-C4H5 + C4H4 <=> A1C2H3 + H", [3.16000E+011, 0, 600]) # Reaction 472 # Reactions of i-C4H5 # 97WAN/FRE reaction( "i-C4H5 + H <=> C4H4 + H2", [3.00000E+013, 0, 0]) # Reaction 473 # Estimated reaction( "i-C4H5 + H <=> C3H3 + CH3", [2.00000E+013, 0, 2000]) # Reaction 474 # 97WAN/FRE reaction( "i-C4H5 + OH <=> C4H4 + H2O", [4.00000E+012, 0, 0]) # Reaction 475 # 97WAN/FRE reaction( "i-C4H5 + HCO <=> C4H6 + CO", [5.00000E+012, 0, 0]) # Reaction 476 # Estimated reaction( "i-C4H5 + HO2 <=> C4H6 + O2", [6.00000E+011, 0, 0]) # Reaction 477 # 97WAN/FRE reaction( "i-C4H5 + HO2 <=> C2H3 + CH2CO + OH", [6.60000E+012, 0, 0]) # Reaction 478 # 97WAN/FRE reaction( "i-C4H5 + H2O2 <=> C4H6 + HO2", [1.21000E+010, 0, -596]) # Reaction 479 # = C4H5-2+O2 reaction( "i-C4H5 + O2 <=> CH2CO + CH2CHO", [2.16000E+010, 0, 2500]) # Reaction 480 # Estimated reaction( "i-C4H5 + C4H4 <=> A1C2H3 + H", [5.00000E+014, 0, 25000]) # Reaction 481 # Reactions of C4H5-2 # = n-C4H5=>i-C4H5 reaction( "C4H5-2 <=> i-C4H5", [1.50000E+067, -16.89, 59100]) # Reaction 482 # = n-C4H5+H=>i-C4H5+H reaction( "C4H5-2 + H <=> i-C4H5 + H", [3.10000E+026, -3.35, 17423]) # Reaction 483 # Estimated reaction( "C4H5-2 + HO2 <=> OH + C2H2 + CH3CO", [8.00000E+011, 0, 0]) # Reaction 484 # 92SLA/BEN reaction( "C4H5-2 + O2 <=> CH3CO + CH2CO", [2.16000E+010, 0, 2500]) # Reaction 485 # Estimated reaction( "C4H5-2 + C2H2 <=> A1 + H", [5.00000E+014, 0, 25000]) # Reaction 486 # Estimated reaction( "C4H5-2 + C2H4 <=> C5H6 + CH3", [5.00000E+014, 0, 25000]) # Reaction 487 # Estimated reaction( "C4H5-2 + C4H4 <=> A1C2H3 + H", [5.00000E+014, 0, 25000]) # Reaction 488 # Reactions of 1,3-C4H6 # 97WAN/FRE reaction( "C4H6 <=> i-C4H5 + H", [5.70000E+036, -6.27, 112353]) # Reaction 489 # 97WAN/FRE reaction( "C4H6 <=> n-C4H5 + H", [5.30000E+044, -8.62, 123608]) # Reaction 490 # 96HID/HIG reaction( "C4H6 <=> C4H4 + H2", [2.50000E+015, 0, 94700]) # Reaction 491 # = C2H4+H reaction( "C4H6 + H <=> n-C4H5 + H2", [1.33000E+006, 2.53, 12240]) # Reaction 492 # Estimated reaction( "C4H6 + H <=> i-C4H5 + H2", [6.65000E+005, 2.53, 9240]) # Reaction 493 # 97WAN/FRE 1 atm reaction( "C4H6 + H <=> C2H4 + C2H3", [1.46000E+030, -4.34, 21647]) # Reaction 494 # C4H6+H = C2H4+C2H3 5.45E+30 -4.51 21877.0 !97WAN/FRE 10 atm # Estimated reaction( "C4H6 + H <=> pC3H4 + CH3", [2.00000E+012, 0, 7000]) # Reaction 495 # Estimated reaction( "C4H6 + H <=> aC3H4 + CH3", [2.00000E+012, 0, 7000]) # Reaction 496 # = C2h4+O reaction( "C4H6 + O <=> n-C4H5 + OH", [7.50000E+006, 1.9, 3740]) # Reaction 497 # = C2h4+O reaction( "C4H6 + O <=> i-C4H5 + OH", [7.50000E+006, 1.9, 3740]) # Reaction 498 # 93ADU/FON# reaction( "C4H6 + O <=> CH3CHCHCO + H", [1.50000E+008, 1.45, -860]) # Reaction 499 # 93ADU/FON# reaction( "C4H6 + O <=> CH2CHCHCHO + H", [4.50000E+008, 1.45, -860]) # Reaction 500 # 88LIU/MUL reaction( "C4H6 + OH <=> n-C4H5 + H2O", [6.20000E+006, 2, 3430]) # Reaction 501 # Estimated reaction( "C4H6 + OH <=> i-C4H5 + H2O", [3.10000E+006, 2, 430]) # Reaction 502 # Estimated reaction( "C4H6 + HO2 <=> C4H6O25 + OH", [1.20000E+012, 0, 14000]) # Reaction 503 # Estimated reaction( "C4H6 + HO2 <=> C2H3CHOCH2 + OH", [4.80000E+012, 0, 14000]) # Reaction 504 # 96HID/HIG reaction( "C4H6 + CH3 <=> n-C4H5 + CH4", [2.00000E+014, 0, 22800]) # Reaction 505 # 96HID/HIG reaction( "C4H6 + CH3 <=> i-C4H5 + CH4", [1.00000E+014, 0, 19800]) # Reaction 506 # 96HID/HIG reaction( "C4H6 + C2H3 <=> n-C4H5 + C2H4", [5.00000E+013, 0, 22800]) # Reaction 507 # 96HID/HIG reaction( "C4H6 + C2H3 <=> i-C4H5 + C2H4", [2.50000E+013, 0, 19800]) # Reaction 508 # 96HID/HIG reaction( "C4H6 + C3H3 <=> n-C4H5 + aC3H4", [1.00000E+013, 0, 22500]) # Reaction 509 # 96HID/HIG reaction( "C4H6 + C3H3 <=> i-C4H5 + aC3H4", [5.00000E+012, 0, 19500]) # Reaction 510 # Estimated reaction( "C4H6 + aC3H5 <=> n-C4H5 + C3H6", [1.00000E+013, 0, 22500]) # Reaction 511 # Estimated reaction( "C4H6 + aC3H5 <=> i-C4H5 + C3H6", [5.00000E+012, 0, 19500]) # Reaction 512 # 95LEU/LIN reaction( "C4H6 + C2H3 <=> A1 + H2 + H", [5.62000E+011, 0, 3240]) # Reaction 513 # Reactions of 1,2-C4H6 # 95LEU/LIN reaction( "C4H612 <=> i-C4H5 + H", [4.20000E+015, 0, 92600]) # Reaction 514 # Estimated reaction( "C4H612 + H <=> C4H6 + H", [2.00000E+013, 0, 4000]) # Reaction 515 # = C3H6+H reaction( "C4H612 + H <=> i-C4H5 + H2", [1.70000E+005, 2.5, 2490]) # Reaction 516 # 97WAN/FRE reaction( "C4H612 + H <=> aC3H4 + CH3", [2.00000E+013, 0, 2000]) # Reaction 517 # 97WAN/FRE reaction( "C4H612 + H <=> pC3H4 + CH3", [2.00000E+013, 0, 2000]) # Reaction 518 # 88KER/SIN reaction( "C4H612 + CH3 <=> i-C4H5 + CH4", [7.00000E+013, 0, 18500]) # Reaction 519 # = C3H6+O reaction( "C4H612 + O <=> CH2CO + C2H4", [1.20000E+008, 1.65, 327]) # Reaction 520 # = C3H6+O reaction( "C4H612 + O <=> i-C4H5 + OH", [1.80000E+011, 0.7, 5880]) # Reaction 521 # = C3H6+OH reaction( "C4H612 + OH <=> i-C4H5 + H2O", [3.10000E+006, 2, -298]) # Reaction 522 # 96HID/HIG reaction( "C4H612 <=> C4H6", [3.00000E+013, 0, 65000]) # Reaction 523 # Reactions of C4H6-2 # 96HID/HIG reaction( "C4H6-2 <=> C4H6", [3.00000E+013, 0, 65000]) # Reaction 524 # 96HID/HIG reaction( "C4H6-2 <=> C4H612", [3.00000E+013, 0, 67000]) # Reaction 525 # Estimated reaction( "C4H6-2 + H <=> C4H612 + H", [2.00000E+013, 0, 4000]) # Reaction 526 # = C3H6+H reaction( "C4H6-2 + H <=> C4H5-2 + H2", [3.40000E+005, 2.5, 2490]) # Reaction 527 # 96HID/HIG reaction( "C4H6-2 + H <=> CH3 + pC3H4", [2.60000E+005, 2.5, 1000]) # Reaction 528 # 96HID/HIG reaction( "C4H6-2 <=> H + C4H5-2", [5.00000E+015, 0, 87300]) # Reaction 529 # Estimated reaction( "C4H6-2 + CH3 <=> C4H5-2 + CH4", [1.40000E+014, 0, 18500]) # Reaction 530 # Reactions of C4H6O isomers # 76CRA/LUT reaction( "C2H3CHOCH2 <=> C4H6O23", [2.00000E+014, 0, 50600]) # Reaction 531 # 89LIF/BID reaction( "C4H6O23 <=> CH3CHCHCHO", [1.95000E+013, 0, 49400]) # Reaction 532 # 89LIF/BID reaction( "C4H6O23 <=> C2H4 + CH2CO", [5.75000E+015, 0, 69300]) # Reaction 533 # 89LIF/BID reaction( "C4H6O23 <=> C2H2 + CH2OCH2", [1.00000E+016, 0, 75800]) # Reaction 534 # 86LIF/BID1 reaction( "C4H6O25 <=> C4H4O + H2", [5.30000E+012, 0, 48500]) # Reaction 535 # Reactions of C4H4O # 86LIF/BID2 reaction( "C4H4O <=> CO + pC3H4", [1.78000E+015, 0, 77500]) # Reaction 536 # 86LIF/BID2 reaction( "C4H4O <=> C2H2 + CH2CO", [5.01000E+014, 0, 77500]) # Reaction 537 # Reactions of CH3CHCHCHO # # = HCCCHO=>C2H2+CO reaction( "CH3CHCHCHO <=> C3H6 + CO", [3.90000E+014, 0, 69000]) # Reaction 538 # = C3H6+H=>aC3H5+H2 reaction( "CH3CHCHCHO + H <=> CH2CHCHCHO + H2", [1.70000E+005, 2.5, 2490]) # Reaction 539 # Estimated reaction( "CH3CHCHCHO + H <=> CH3CHCHCO + H2", [1.00000E+005, 2.5, 2490]) # Reaction 540 # = C3H6+H=>C2H4+CH3 reaction( "CH3CHCHCHO + H <=> CH3 + C2H3CHO", [4.00000E+021, -2.39, 11180]) # Reaction 541 # = C3H6+H=>C2H4+CH3 reaction( "CH3CHCHCHO + H <=> C3H6 + HCO", [4.00000E+021, -2.39, 11180]) # Reaction 542 # = C3H6+CH3=>aC3H5+CH4 reaction( "CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4", [2.10000E+000, 3.5, 5675]) # Reaction 543 # Estimated reaction( "CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4", [1.10000E+000, 3.5, 5675]) # Reaction 544 # =C3H6+C2H3=>aC3H5+C2H4 reaction( "CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4", [2.21000E+000, 3.5, 4682]) # Reaction 545 # Estimated reaction( "CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4", [1.11000E+000, 3.5, 4682]) # Reaction 546 # Reactions of CH3CHCHCO # # Estimated reaction( "CH3CHCHCO <=> CH3CHCH + CO", [1.00000E+014, 0, 30000]) # Reaction 547 # Estimated reaction( "CH3CHCHCO + H <=> CH3CHCHCHO", [1.00000E+014, 0, 0]) # Reaction 548 # Reactions of CH2CHCHCHO # # Estimated reaction( "CH2CHCHCHO <=> aC3H5 + CO", [1.00000E+014, 0, 25000]) # Reaction 549 # Estimated reaction( "CH2CHCHCHO + H <=> CH3CHCHCHO", [1.00000E+014, 0, 0]) # Reaction 550 # # Reactions of 1-butene # = C3H6+H reaction( "C4H81 + H <=> C2H4 + C2H5", [1.60000E+022, -2.39, 11180]) # Reaction 551 # Estimated reaction( "C4H81 + H <=> C3H6 + CH3", [3.20000E+022, -2.39, 11180]) # Reaction 552 # = (C3H8+H)/2 reaction( "C4H81 + H <=> C4H7 + H2", [6.50000E+005, 2.54, 6756]) # Reaction 553 # 91KO/ADU reaction( "C4H81 + O <=> nC3H7 + HCO", [3.30000E+008, 1.45, -402]) # Reaction 554 # 91KO/ADU reaction( "C4H81 + O <=> C4H7 + OH", [1.50000E+013, 0, 5760], options = ["duplicate"]) # Reaction 555 # 91KO/ADU reaction( "C4H81 + O <=> C4H7 + OH", [2.60000E+013, 0, 4470], options = ["duplicate"]) # Reaction 556 # =(C3H8+OH) reaction( "C4H81 + OH <=> C4H7 + H2O", [7.00000E+002, 2.66, 527]) # Reaction 557 # =(C3H8+O2) reaction( "C4H81 + O2 <=> C4H7 + HO2", [2.00000E+013, 0, 50930]) # Reaction 558 # 89WAL reaction( "C4H81 + HO2 <=> C4H7 + H2O2", [1.00000E+012, 0, 14340]) # Reaction 559 # =(C3H8+CH3) reaction( "C4H81 + CH3 <=> C4H7 + CH4", [4.50000E-001, 3.65, 7153]) # Reaction 560 # Reactions of C4H7 # 97WAN/FRE reaction( "C4H7 <=> C4H6 + H", [2.48000E+053, -12.3, 52000]) # Reaction 561 # C4H7 = C4H6+H 1.85E+48 -10.50 51770.0 !97WAN/FRE 10 atm # = nC3H7+H falloff_reaction( "C4H7 + H (+ M) <=> C4H81 (+ M)", kf = [3.60000E+013, 0, 0], kf0 = [3.01000E+048, -9.32, 5833.6], falloff = Troe(A = 0.498, T3 = 1314, T1 = 1314, T2 = 50000), efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 562 # Estimated reaction( "C4H7 + H <=> CH3 + aC3H5", [2.00000E+021, -2, 11000]) # Reaction 563 # = nC3H7+H reaction( "C4H7 + H <=> C4H6 + H2", [1.80000E+012, 0, 0]) # Reaction 564 # Estimated reaction( "C4H7 + O2 <=> C4H6 + HO2", [1.00000E+011, 0, 0]) # Reaction 565 # = nC3H7+HO2 reaction( "C4H7 + HO2 <=> CH2O + OH + aC3H5", [2.40000E+013, 0, 0]) # Reaction 566 # = nC3H7+HCO reaction( "C4H7 + HCO <=> C4H81 + CO", [6.00000E+013, 0, 0]) # Reaction 567 # = nC3H7+CH3 reaction( "C4H7 + CH3 <=> C4H6 + CH4", [1.10000E+013, 0, 0]) # Reaction 568 # Reactions of C6H2 # 97WAN/FRE reaction( "C6H2 + H <=> C6H3", [1.10000E+030, -4.92, 10800]) # Reaction 569 # Reactions of C6H3 # 97WAN/FRE reaction( "C6H3 + H <=> C4H2 + C2H2", [2.80000E+023, -2.55, 10780]) # Reaction 570 # 97WAN/FRE reaction( "C6H3 + H <=> l-C6H4", [3.40000E+043, -9.01, 12120]) # Reaction 571 # 97WAN/FRE reaction( "C6H3 + H <=> C6H2 + H2", [3.00000E+013, 0, 0]) # Reaction 572 # 97WAN/FRE reaction( "C6H3 + OH <=> C6H2 + H2O", [4.00000E+012, 0, 0]) # Reaction 573 # Estimated reaction( "C6H3 + O2 => CO + C3H2 + HCCO", [5.00000E+011, 0, 0]) # Reaction 574 # Reactions of C6H4 # 97WAN/FREt reaction( "l-C6H4 + H <=> A1-", [1.70000E+078, -19.72, 31400]) # Reaction 575 # 97WAN/FRE reaction( "l-C6H4 + H <=> c-C6H4 + H", [1.40000E+054, -11.7, 34500]) # Reaction 576 # = C4H4+H reaction( "l-C6H4 + H <=> C6H3 + H2", [1.33000E+006, 2.53, 9240]) # Reaction 577 # 97WAN/FRE reaction( "l-C6H4 + OH <=> C6H3 + H2O", [3.10000E+006, 2, 430]) # Reaction 578 # 97WAN/FRE reaction( "c-C6H4 + H <=> A1-", [2.40000E+060, -13.66, 29500]) # Reaction 579 # Reactions of phenyl # 97WAN/FRE falloff_reaction( "A1- + H (+ M) <=> A1 (+ M)", kf = [1.00000E+014, 0, 0], kf0 = [6.60000E+075, -16.3, 7000], falloff = Troe(A = 1, T3 = 0.1, T1 = 584.9, T2 = 6113), efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 580 # 97MEB/LIN reaction( "A1- + H2 <=> A1 + H", [5.71000E+004, 2.43, 6278]) # Reaction 581 # 94FRA/HER reaction( "A1- + O2 <=> C6H5O + O", [2.60000E+013, 0, 6120]) # Reaction 582 # NIST DB reaction( "A1- + C2H4 <=> A1C2H3 + H", [1.43000E+008, 1.22, 3540]) # Reaction 583 # 96HEC/HIP reaction( "A1- + C2H2 <=> A1C2H + H", [1.00000E+013, 0, 7680]) # Reaction 584 # Estimation reaction( "A1- + pC3H4 <=> A1 + C3H3", [2.00000E+012, 0, 15000]) # Reaction 585 # Estimation reaction( "A1- + aC3H4 <=> A1 + C3H3", [2.00000E+012, 0, 15000]) # Reaction 586 # Reactions of benzene # 92BAU/COB reaction( "A1 + O <=> C6H5O + H", [2.20000E+013, 0, 4530]) # Reaction 587 # 92BAU/COB reaction( "A1 + OH <=> C6H5OH + H", [1.30000E+013, 0, 10600]) # Reaction 588 # 92BAU/COB reaction( "A1 + OH <=> A1- + H2O", [1.60000E+008, 1.42, 1450]) # Reaction 589 # 89FAH/STE reaction( "A1 + C2H3 <=> A1C2H3 + H", [7.94000E+011, 0, 6400]) # Reaction 590 # 86ROB/TSA reaction( "A1 + CH3 <=> A1CH3 + H", [1.20000E+012, 0, 15940]) # Reaction 591 # Reactions of C6H5OH # 92BAU/COB reaction( "C6H5OH + H <=> C6H5O + H2", [1.15000E+014, 0, 12400]) # Reaction 592 # 92EMD/BRE reaction( "C6H5OH + O <=> C6H5O + OH", [2.80000E+013, 0, 7352]) # Reaction 593 # 92BAU/COB reaction( "C6H5OH + OH <=> C6H5O + H2O", [6.00000E+012, 0, 0]) # Reaction 594 # Reactions of C6H5O # 94FRA/HER reaction( "C6H5O <=> CO + C5H5", [7.41000E+011, 0, 43900]) # Reaction 595 # Estimated reaction( "C6H5O + H <=> CO + C5H6", [3.00000E+013, 0, 0]) # Reaction 596 # Estimated reaction( "C6H5O + O <=> HCO + 2 C2H2 + CO", [3.00000E+013, 0, 0]) # Reaction 597 # 88HE/MAL falloff_reaction( "C6H5O + H (+ M) <=> C6H5OH (+ M)", kf = [2.50000E+014, 0, 0], kf0 = [1.00000E+094, -21.84, 13880], falloff = Troe(A = 0.043, T3 = 304.2, T1 = 60000, T2 = 5896.4), efficiencies = " CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 598 # Reactions of C5H6 # 92EMD/BRE reaction( "C5H6 + H <=> C5H5 + H2", [2.20000E+008, 1.77, 3000]) # Reaction 599 # 92EMD/BRE reaction( "C5H6 + O <=> C5H5 + OH", [1.80000E+013, 0, 3080]) # Reaction 600 # 92EMD/BRE reaction( "C5H6 + OH <=> C5H5 + H2O", [3.43000E+009, 1.18, -447]) # Reaction 601 # Reactions of C5H5 # 92EMD/BRE falloff_reaction( "C5H5 + H (+ M) <=> C5H6 (+ M)", kf = [1.00000E+014, 0, 0], kf0 = [4.40000E+080, -18.28, 12994], falloff = Troe(A = 0.068, T3 = 400.7, T1 = 4135.8, T2 = 5501.9), efficiencies = " CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") # Reaction 602 # 92EMD/BRE reaction( "C5H5 + O <=> n-C4H5 + CO", [1.00000E+014, 0, 0]) # Reaction 603 # 92EMD/BRE reaction( "C5H5 + OH <=> C5H4OH + H", [3.00000E+013, 0, 0]) # Reaction 604 # 92EMD/BRE reaction( "C5H5 + HO2 <=> C5H5O + OH", [3.00000E+013, 0, 0]) # Reaction 605 # Reactions of C5H5O # 92EMD/BRE reaction( "C5H5O <=> n-C4H5 + CO", [2.50000E+011, 0, 43900]) # Reaction 606 # Estimated. reaction( "C5H5O + H <=> CH2O + 2 C2H2", [3.00000E+013, 0, 0]) # Reaction 607 # Estimated. reaction( "C5H5O + O <=> CO2 + n-C4H5", [3.00000E+013, 0, 0]) # Reaction 608 # Reactions of C5H4OH # 92EMD/BRE reaction( "C5H4OH <=> C5H4O + H", [2.10000E+013, 0, 48000]) # Reaction 609 # Estimated. reaction( "C5H4OH + H <=> CH2O + 2 C2H2", [3.00000E+013, 0, 0]) # Reaction 610 # Estimated. reaction( "C5H4OH + O <=> CO2 + n-C4H5", [3.00000E+013, 0, 0]) # Reaction 611 # Reactions of C5H4O # 92EMD/BRE reaction( "C5H4O <=> CO + C2H2 + C2H2", [1.00000E+015, 0, 78000]) # Reaction 612 # Estimated reaction( "C5H4O + O <=> CO2 + 2 C2H2", [3.00000E+013, 0, 0]) # Reaction 613 # Reactions of A1CH2 # NIST DB reaction( "A1CH3 + H <=> A1CH2 + H2", [1.40000E+002, 3.54, -2600]) # Reaction 614 # 97JON/BAC reaction( "A1CH2 <=> C5H5 + C2H2", [2.51000E+016, 0, 97400])