! ********************************************************************* ! ! ** Mechanism for the oxidation of ethylbenzene ** ! ! ** ** ! ! ** HUSSON, FERRARI, HERBINET, ** ! ! ** AHMED, NIASS, GLAUDE, BATTIN-LECLERC ** ! ! ** ** ! ! ** December 2011 ** ! ! ** ** ! ! ********************************************************************* ! ELEMENTS H O C N AR HE END SPECIES !*******************************! AR N2 HE B2CO H2 H2O O2 CH4 CO2 C2H2 !ch///ch acetylene C2H4Z !ch2//ch2 ethylene C2H6 !ch3/ch3 ethane aC3H4 !ch2//ch//ch2 propadiene = allene pC3H4 !ch///c/ch3 propyne C3H6Y !ch2//ch/ch3 propylene = propene C3H8 !ch3/ch2/ch3 propane C4H2 !ch///c/c///ch butadiyne = diacetylene C4H4 !ch2//ch/c///ch 1-buten-3-yne ou vinyl acetylene C4H6Z2 !ch2//ch/ch//ch2 butadiene C4H6-12 !ch2//c//ch/ch3 1,2-butadiène ou méthyl allène C4H6-1 !ch///c/ch2/ch3 1-butyne C4H6-2 !ch3/c///c/ch3 2-butyne C4H8Y !ch2//ch/ch2/ch3 butene iC4H8 !ch2//c(ch3)/ch3 2methyl-propene C4H10 !ch3/ch2/ch2/ch3 butane C5H8 !ex ch2//ch/ch2/ch//ch2 pentadiene iC5H8 !ex ch3/c(ch3)//c//ch2 iC5H10 !ex ch3/ch(ch3)/ch//ch2 C5H10 !ex ch2//ch/ch2/ch2/ch3 pentene C5H8# !c(#1)h2/ch2/ch//ch/ch2/1 cyclopentene C5H6# !c(#1)h//ch/ch//ch/ch2/1 cyclopentadiene C6H6# !c(#1)h&ch&ch&ch&ch&ch&1 benzene toluene !c(#1)h&ch&ch&ch&ch&ch&1(/ch3) MCP !c(#1)h2/ch2/ch//ch/ch(/ch3)/1 methylcyclopentene MCPD !c(#1)h//ch/ch//ch/ch(/ch3)/1 methylcyclopentadiene C5H4O# !o//c(#1)/ch//ch/ch//ch/1 ! Biradicals : B1O B3C B4CH B5CH2 B6CH2 C3H2 !.ch//c//c(.)h ! Primary molecules : H2O2 HCHO CH3OH CH3OOH C2H4O#3 !c(#1)h2/o/ch2/1 CH2COZ !ch2//c//o CH3CHO !ch(//o)/ch3 !CH3OCH3 !MF car n'intervient plus (une réaction) !CH3OOCH3 !MF car n'intervient plus (une réaction) C3H7OH C2H6CO C3H8CO !C4H8OK = butanone C2H5CHO !ch(//o)/ch2/ch3 propanal C2H3CHO !ch(//o)/ch//ch2 2-propenal cC3H4 !c(#1)h2/ch//ch/1 cyclopropene cC3H6 !c(#1)h2/ch2/ch2/1 cyclopropane tC4H4 !ch2//c//c//ch2 1,2,3 butatriene C6H2 !ch///c/c///c/c///ch hexatriyne cC4H6 !c(#1)h2/ch//ch/ch2/1 cyclobutene lC6H4 !ch///c/ch//ch/c///ch !lC6H6 !ch2//ch/c///c/ch//ch2 !MF car n'intervient plus (une réaction) lC6H8 !ch2//ch/ch//ch/ch//ch2 C6H8# !c(#1)h2/ch//ch/ch2/ch//ch/1 cyclohexadiene C6H10# !c(#1)h2/ch//ch/ch2/ch2/ch2/1 cyclohexene C8H10# !c(#1)h2/ch//ch/ch//ch/ch//ch/ch2/1 cyclooctatriene CH3COOOH !peracetic acid C2H5OOH !ethyl hydroperoxide C2H5OH !ethanol !Especes excitees OHE CHE ! Free radicals : R1H !.h R2OH !.oh R3OOH !.o/oh R4CH3 !.ch3 R5CHO !.ch//o R6CH2OH !.ch2/oh R7CH3O !.o/ch3 R8CH3OO !.o/o/ch3 R9C2H !.c///ch R10C2H3V !.ch//ch2 R11C2H5 !.ch2/ch3 R12CHCOZ !.ch//c//o R13CH2CHO !.ch2/ch//o R14CH3CO !.c(//o)/ch3 R15C2H5O !.o/ch2/ch3 R16C2H4OOH !.ch2/ch2/o/oh R17C2H5OO !.o/o/ch2/ch3 R18CH3COOO !.o/o/c(//o)/ch3 !acetylperoxy radical R19C3H7 !.ch2/ch2/ch3 R20C4H9 iC3H7 !.ch(/ch3)2 C3H3 !ch///c/ch2(.) C3H5Y !.ch2/ch//ch2 tC3H5 !ch2//c(.)/ch3 sC3H5 !.ch//ch/ch3 nC4H3 !.ch//ch/c///ch iC4H3 !ch2//c(.)/c///ch nC4H5 !.ch//ch/ch//ch2 iC4H5 !ch2//c(.)/ch//ch2 C4H5-1s !ch///c/ch(.)/ch3 C4H5-1p !.ch2/ch2/c///ch C4H5-2 !.ch2/c///c/ch3 lC6H5 !ch///c/ch//ch/ch//ch(.) lC6H7 !ex .ch//ch/ch//ch/ch//ch2 !lC6H9 !ex .ch//ch/ch//ch/ch2/ch3 !MF car n'intervient plus (une réaction) C6H4# !.c(#1)&ch&ch&ch&ch&c(.)&1 C6H5# !.c(#1)&ch&ch&ch&ch&ch&1 C6H7# !.c(#1)h/ch//ch/ch2/ch//ch/1 C6H9Z# !.c(#1)h/ch//ch/ch2/ch2/ch2/1 C4H7-1 !.ch2/ch2/ch//ch2 C4H7-2 !ch3/c(.)//ch/ch3 C4H7Y !ch3/c(.)h/ch//ch2 C4H7T !ch2//c(.)/ch2/ch3 iC4H7 !.ch//c(/ch3)2 C4H7V !.c(/ch3)//ch/ch3 C5H7Y !ch2//ch/ch//ch/c(.)h2 iC5H7Y !ch2//c(/c(.)h2)/ch//ch2 C5H9Y !ch2//ch/c(.)h/ch2/ch3 iC5H9 !.ch2/ch(/ch3)/ch//ch2 iC5H9Y !ch3/c(.)(/ch3)/ch//ch2 CH2CHCO !.ch2/ch//c//o cC3H3 !.c(#1)h/ch//ch/1 ! MECHANISM OF BENZENE ! Molecules C4H4O !ch2//ch/ch//c//o vinylketene !lC5H6 !ch///c/ch//ch/ch3 !MF car n'intervient plus (une réaction) C5H5OH# !c(#1)h//ch/ch//ch/ch(/oh)/1 cyclopentadienol C6H5OH# !c(#1)h&ch&ch&ch&ch&c(/oh)&1 phénol OC6H4O !o//c(#1)/ch//ch/ch//ch/c(//o)/1 orthobenzoquinone C6H5#C2H !ch///c/c(#1)&ch&ch&ch&ch&ch/&1 phenylacetylene etC6H5 !c(#1)h&ch&ch&ch&ch&c(/ch2/ch3)&1 ethylbenzene styrene !c(#1)h&ch&ch&ch&ch&c(/ch//ch2)&1 !C6H5C3H3 !c(#1)h&ch&ch&ch&ch&c(/ch//c//ch2)&1 !MF car n'intervient plus (une réaction) C10H10# !c(#1)h(c(#1)h/ch//ch/ch//ch/1)/ch//ch/ch//ch/1 !bicyclopentadienyl C6H5CHO !c(#1)h&ch&ch&ch&ch&c(/ch//o)&1 benzaldehyde biphenyl !c(#1)h&ch&ch&ch&ch&c(/c(#2)h&ch&ch&ch&ch&c&2)&1 C6H5OOH ! Radicals C5H5# !c(#1)(.)h/ch//ch/ch//ch/1 lC5H5 !.c///c/ch//ch/ch3 C5H3O# !.c(#1)//ch/ch//ch/c(//o)&1 C5H5O# !c(#1)h//ch/ch//ch/ch(/o(.))&1 C5H4OH# !.c(#1)//ch/ch//ch/ch(/oh)&1 C6H5O# !c(#1)h&ch&ch&ch&ch&c(/o(.))&1 C6H5O2 !.c(#1)&ch&ch&ch&ch&c(/o/o(.))&1 C6H4OH# !.c(#1)&ch&ch&ch&ch&c(/oh)&1 OC6H4OH !c(#1)h&ch&ch&ch&ch(/o(.))&c(/oh)&1 !MECHANISM OF TOLUENE HOC6H4CH3 !oh/c(#1)&ch&ch&ch&ch&c(/ch3)&1 cresol C6H4OHCHO !oh/c(#1)&ch&ch&ch&ch&c(/ch//o)&1 C6H5CH2OH !c(#1)h&ch&ch&ch&ch&c(/ch2/oh)&1 C6H5CH2OOH !c(#1)h&ch&ch&ch&ch&c(/ch2/o/oh)&1 bibenzyl !ok stilbene !ok benzyl !c(#1)h&ch&ch&ch&ch&c(/c(.)h2)&1 C6H4CH3 !c(#1)h&ch&ch&ch&ch&c(/ch3)&1 C6H4OHCO !oh/c(#1)&ch&ch&ch&ch&c(/c(.)//o)&1 HOC6H4CH2OO !oh/c(#1)&ch&ch&ch&ch&c(/ch2/o/o(.))&1 OC6H4CH3 !o(.)/c(#1)&ch&ch&ch&ch&c(/ch3)&1 HOC6H4CH2 !oh/c(#1)&ch&ch&ch&ch&c(/c(.)h2)&1 C6H5CO !c(#1)h&ch&ch&ch&ch&c(/o(.))&1 C6H5CHOH !c(#1)h&ch&ch&ch&ch&c(/c(.)h/oh)&1 C6H5CH2O !c(#1)h&ch&ch&ch&ch&c(/ch2/o(.))&1 HOC6H4CH2O !oh/c(#1)&ch&ch&ch&ch&c(/ch2/o(.))&1 C6H5CH2OO !c(#1)h&ch&ch&ch&ch&c(/ch2/o/o(.))&1 C8H9# !c(#1)h&ch&ch&ch&ch&c(/c(.)h2/ch2)&1 C8H9#-1 !c(#1)h&ch&ch&ch&ch&c(/ch2/c(.)h2)&1 C6H5C2H2 !c(#1)h&ch&ch&ch&ch&c(/ch//c(.)h)&1 C14H13# !bibenzyl -H !MECHANISM OF CYCLOPENTENE! C5H8-12 !ch2//c//ch/ch2/ch3 C5H7# !.c(#1)h/ch2/ch//ch/ch2/1 C5H7#Y !c(#1)h2/c(.)h/ch//ch/ch2/1 C5H7#V !c(#1)h2/ch2/c(.)//ch/ch2/1 C5H7-1s !ch(.)//ch/ch2/ch//ch2 C5H7-2t !ch2//ch/ch2/c(.)//ch2 C5H7-4t !ch3/c(.)//ch/ch//ch2 C5H7-3t !ch3/ch//c(.)/ch//ch2 C5H7-5p !ch2(.)/ch2/ch2/c///ch C5H7-12-5p !ch2(.)/ch2/ch//c//ch2 C5H9# !.c(#1)h/ch2/ch2/ch2/ch2/1 C5H9 !(.)ch2/ch2/ch2/ch//ch2 RMCP1 !c(#1)h(.)/ch2/ch//ch/ch(/ch3)/1 RMCP2 !c(#1)h2/ch2/ch//ch/ch(/ch2(.))/1 RMCPY1 !c(#1)h2/ch(.)/ch//ch/ch(/ch3)/1 RMCPY2 !c(#1)h2/ch2/ch//ch/c(.)(/ch3)/1 RMCPD !c(#1)h//ch/ch//ch/ch(/ch2(.))/1 RMCPDY !c(#1)h//ch/ch//ch/c(.)(/ch3)/1 !*Especes ajoutées*! !mfC5H5C2H2 !c(#1)h//ch/ch//ch/c(/ch//c(.)h)&1 !C5H4CCH2 !c(#1)h//ch/ch//ch/c(//c//ch2)/1 !C5H5CCH !c(#1)h//ch/ch//ch/ch(/c///ch)/1 C6H5COCH3 !C6H5x/CO/CH3 C8H9#OOH !C6H5#ch(/ooh)/ch3 ! c(#1)h&ch&ch&ch&ch&c(/ch(/o/o/h)/ch3)&1 C8H9#O !C6H5#ch(/o(.))/ch3 !c(#1)h&ch&ch&ch&ch&c(/ch(/o(.))/ch3)&1 OOC6H4CH3 !o(.)/o/c(#1)&ch&ch&ch&ch&c(/ch3)&1 C6H5OCH2C6H5 !c(#1)h&ch&ch&ch&ch&c(/o/ch2/c(#2)&ch&ch&ch&ch&ch&2)&1 TolOCH2C6H5 !ch3/c(#1)&ch&ch&ch&ch&c(/o/ch2/c(#2)&ch&ch&ch&ch&ch&2)&1 PhenolCH2bz !h/o/c(#1)&ch&ch&ch&ch&c(/ch2/c(#2)&ch&ch&ch&ch&ch&2)&1 PhenolC2H4bz !h/o/c(#1)&ch&ch&ch&ch&c(/ch2/ch2/c(#2)&ch&ch&ch&ch&ch&2)&1 CH3bzOHCH2bz !h/o/c(#1)&ch&ch&c(/ch3)&ch&c(/ch2/c(#2)&ch&ch&ch&ch&ch&2)&1 Benzaldtol !c(#1)h&ch&ch&ch&ch&c(/c(//o)/o/c(#2)&ch&ch&c(/ch3)&ch&ch&2)&1 HOC6H4CHO !h/o/c(#1)&ch&ch&ch&c(/ch//o)&ch&1 C6H5C4H7 !c(#1)h&ch&ch&ch&ch&c(/ch2/ch2/ch//ch2)&1 naphthalene benzofuran C8H8O# ! c(#1)&c(#2)&ch&ch&ch&ch&1,1/o/ch2/ch2/2 C8H7O# ! c(#1)&c(#2)&ch&ch&ch&ch&1,1/o/ch(.)/ch2/2 C8H7O#-1 ! c(#1)&c(#2)&ch&ch&ch&ch&1,1/o/ch2/ch(.)/2 naphthyl indenyl indene cumene CH3styre C9H11#-1 C2H3C6H4CH2 phenanthrene C6H5CH2CHO EnD THERMO ALL 300.000 1000.000 5000.000 !especes excitees! OHE C 0H 1O 1 G 0300.00 5000.00 1000.00 1 3.04144E+00 6.51385E-04 -1.91218E-08 -1.04196E-13 4.00330E-17 2 5.17400E+04 4.81762E+00 3.67780E+00 -2.14153E-04 5.70231E-08 3 1.71404E-10 -1.84629E-14 5.17400E+04 1.19670E+00 4 CHE C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.10500000E+06 0.09178373E+02 0.03200202E+02 0.02072876E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.10500000E+06 0.03331588E+02 4 !*Especes ajoutées*! C6H5OOH mf-burcat T03/06C 6.H 6.O 2. 0.G 200.000 6000.000 1000. 1 1.61396041E+01 2.08447848E-02-7.64070773E-06 1.24667046E-09-7.51132000E-14 2 -7.68952573E+03-5.95754960E+01 2.63159057E-01 4.23800271E-02 3.05412431E-05 3 -8.13196326E-08 3.86504418E-11-2.41155401E+03 2.73095957E+01-3.22058666E+02 4 C5H4CCH2 cbd-qb3 pag C 7H 6 0 0G 300.000 5000.000 1396.000 1 1.68121948E+01 1.68679712E-02-5.85620989E-06 9.18454953E-10-5.36680000E-14 2 3.60029314E+04-6.67439600E+01-3.88857913E+00 7.16285896E-02-6.27290636E-05 3 2.81593703E-08-5.06188863E-12 4.25632251E+04 4.21812285E+01 4 C5H5CCH cbd-qb3 pag C 7H 6 0 0G 300.000 5000.000 1397.000 1 1.68972508E+01 1.67331982E-02-5.79543147E-06 9.07443659E-10-5.29640367E-14 2 4.09232497E+04-6.70082451E+01-3.90528821E+00 7.27894554E-02-6.51288475E-05 3 2.98127578E-08-5.44054969E-12 4.74164546E+04 4.20935797E+01 4 C5H5C2H2 QB3-MF-11 C 7H 7O 0 G 0300.00 5000.00 1000.00 1 1.41364054E+01 2.38239499E-02-9.28122955E-06 1.65804186E-09-1.11439321E-13 2 5.14158755E+04-4.92894686E+01-5.87696103E+00 8.55461929E-02-7.96174009E-05 3 3.51343250E-08-5.01001292E-12 5.66076790E+04 5.24499022E+01 4 C6H5COCH3 MF THERGAS C 8H 8O 1 G 0300.00 5000.00 1000.00 1 0.17828882E+02 0.27116600E-01-0.95296928E-05 0.15572350E-08-0.97619056E-13 2 -0.21163535E+05-0.68653084E+02-0.18458074E+01 0.75013384E-01-0.46304511E-04 3 0.88066798E-08 0.11858624E-11-0.15248022E+05 0.35008129E+02 4 C8H9#OOH MF THERGAS C 8H 10O 2 G 0300.00 5000.00 1000.00 1 -0.31565318E+01 0.72488472E-01-0.31781656E-04 0.60659939E-08-0.42418182E-12 2 -0.75729609E+04 0.52722046E+02-0.80470219E+01 0.11141342E+00-0.84831234E-04 3 0.23181402E-07 0.13341983E-11-0.90922773E+04 0.67959465E+02 4 C8H9#O MF THERGAS C 8H 9O 1 G 0300.00 5000.00 1000.00 1 -0.26841152E+01 0.63683085E-01-0.26554239E-04 0.48910964E-08-0.33337355E-12 2 0.11209342E+05 0.45193958E+02-0.10515040E+02 0.10946906E+00-0.87473454E-04 3 0.28099876E-07-0.67344112E-12 0.10719505E+05 0.76310471E+02 4 C6H5OCH2C6H5 MF THERGAS C 13H 12O 1 G 0300.00 5000.00 1000.00 1 -0.63886577E+00 0.89705884E-01-0.38932521E-04 0.73697382E-08-0.51188193E-12 2 0.89398828E+03 0.37745117E+02-0.13924475E+02 0.14704998E+00-0.10288922E-03 3 0.23434016E-07 0.31243096E-11 0.20831367E+04 0.97889290E+02 4 TolOCH2C6H5 MF THERGAS C 14H 14O 1 G 0300.00 5000.00 1000.00 1 0.73168926E+01 0.84610440E-01-0.34892913E-04 0.63693735E-08-0.43093716E-12 2 -0.61409961E+04-0.40394058E+01-0.13099327E+02 0.15216646E+00-0.98755765E-04 3 0.17854818E-07 0.46560819E-11-0.21039302E+04 0.96266014E+02 4 PhenolCH2bz MF THERGAS C 13H 12O 1 G 0300.00 5000.00 1000.00 1 0.53753876E+02 0.18723633E-02-0.61383815E-07-0.23911903E-11 0.33685039E-15 2 -0.25817414E+05-0.26792435E+03-0.65297952E+01 0.11671037E+00-0.62773179E-04 3 0.69906072E-08 0.11599543E-11-0.40289893E+04 0.62397514E+02 4 PhenolC2H4bz MF THERGAS C 14H 14O 1 G 0300.00 5000.00 1000.00 1 0.59948162E+02 0.26446667E-02-0.13923673E-06 0.49298747E-11-0.12657805E-15 2 -0.31173285E+05-0.29929779E+03-0.44142666E+01 0.12597758E+00-0.69533759E-04 3 0.10197517E-07 0.23010318E-12-0.79399980E+04 0.53211372E+02 4 CH3bzOHCH2bz MF THERGAS C 14H 15O 1 G 0300.00 5000.00 1000.00 1 0.80085793E+01 0.81080563E-01-0.32634987E-04 0.58541256E-08-0.39108004E-12 2 -0.10935330E+05-0.76485977E+01-0.99764366E+01 0.14664446E+00-0.10324772E-03 3 0.27777155E-07 0.59959589E-12-0.78735742E+04 0.78774628E+02 4 Benzaldtol MF THERGAS C 14H 12O 2 G 0300.00 5000.00 1000.00 1 0.23387709E+02 0.53010050E-01-0.19097548E-04 0.31647776E-08-0.19974926E-12 2 -0.33023887E+05-0.90250610E+02-0.99071035E+01 0.13826986E+00-0.85146399E-04 3 0.12299934E-07 0.46802280E-11-0.23602482E+05 0.83241371E+02 4 HOC6H4CHO MF THERGAS C 7H 6O 2 G 0300.00 5000.00 1000.00 1 0.26187965E+02 0.12539596E-01-0.39235060E-05 0.59002020E-09-0.34898333E-13 2 -0.37664734E+05-0.11374477E+03-0.24476035E+01 0.74593887E-01-0.45657820E-04 3 0.78774445E-08 0.98480870E-12-0.28170668E+05 0.40191536E+02 4 C6H5C4H7 MF THERGAS C 10H 12O 0 G 0300.00 5000.00 1000.00 1 0.21914558E+02 0.33905298E-01-0.11222520E-04 0.17528664E-08-0.10622979E-12 2 0.29861094E+04-0.88769554E+02-0.40086384E+01 0.94950438E-01-0.55835400E-04 3 0.91944425E-08 0.19153808E-11 0.10992979E+05 0.48576912E+02 4 naphthalene MF BURCAT C 10H 8 0 0G 200.000 6000.000 1000. 1 1.86129884E+01 3.04494175E-02-1.11224825E-05 1.81615474E-09-1.09601281E-13 2 8.91578988E+03-8.00230396E+01-1.04919475E+00 4.62970781E-02 7.07591636E-05 3 -1.38408111E-07 6.20475407E-11 1.59848987E+04 3.02121626E+01 1.81107678E+04 4 A2C2H 0C 12H 8O 0 G 0200.00 6000.00 1 !Slavinskaya09 2.34108373E+01 3.12979308E-02-1.13777419E-05 1.85217551E-09-1.11546889E-13 2 3.49196941E+04-1.00594596E+02-2.59169367E+00 8.63306190E-02-1.76590976E-05 3 -5.26006488E-08 3.15924760E-11 4.27720678E+04 3.73574503E+01 4.55914299E+04 4 A2CH3 0C 11H 10O 0 G 0200.00 6000.00 1 !Slavinskaya09 2.17939213E+01 3.60214098E-02-1.33228698E-05 2.19304403E-09-1.33071380E-13 2 3.16261439E+03-9.48675403E+01-1.03043715E+00 6.03358177E-02 5.45655719E-05 3 -1.22769251E-07 5.54507327E-11 1.13241014E+04 3.22970611E+01 1.39642625E+04 4 A2CH2 0C 11H 9O 0 G 0200.00 6000.00 1 !Slavinskaya09 2.18977539E+01 3.26102636E-02-1.18401218E-05 1.92574628E-09-1.15903442E-13 2 2.24571098E+04-9.41050741E+01-2.53234304E+00 7.32920338E-02 2.02974707E-05 3 -9.36547823E-08 4.70753594E-11 3.02906705E+04 3.79638513E+01 3.28097266E+04 4 phenanthrene 0C 14H 10O 0 G 0200.00 6000.00 1 !Slavinskaya09 0.26602474E+02 0.39769744E-01-0.14572026E-04 0.23843296E-08-0.14409548E-12 2 0.12132838E+05-0.12266672E+03-0.33646717E+01 0.85073271E-01 0.37531110E-04 3 -0.12664499E-06 0.61445705E-10 0.22019878E+05 0.40596218E+02 0.24908263E+05 4 A2R5 0C 12H 8O 0 G 0300.00 5000.00 1!Slavinskaya09,Burcat 2007 1.93183637E+01 3.90205238E-02-1.63352587E-05 3.10041991E-09-2.19199281E-13 2 2.15445149E+04-8.32372261E+01-2.81264181E+00 7.04681002E-02 3.15341955E-05 3 -1.05176189E-07 5.08713845E-11 2.88462829E+04 3.75755975E+01 3.12345526E+04 4 indenyl 0C 9H 7O 0 G 300.000 5000.000 1000. 1 1.59706473E+01 2.86651352E-02-1.12949950E-05 2.03414690E-09-1.37519923E-13 2 2.48192174E+04-6.29027317E+01-8.19315997E+00 9.69513671E-02-7.78644905E-05 3 2.41142048E-08 1.64713468E-13 3.14272288E+04 6.15513565E+01 4 naphthyl 0C 10H 7O 0 G 200.000 6000.000 1000. 1 !Base burcat! 1.83535073E+01 2.77474314E-02-1.00885968E-05 1.64229575E-09-9.89002001E-14 2 3.89261241E+04-7.48978150E+01-1.89559772E+00 5.83077290E-02 2.79388931E-05 3 -9.14375172E-08 4.46422302E-11 4.55409775E+04 3.52453263E+01 4 C8H7O#-1 THERGAS 0C 8H 7O 1 G 0300.00 5000.00 1000.00 1 0.36577377E+01 0.48040181E-01-0.19457286E-04 0.35114045E-08-0.23589068E-12 2 0.52084609E+04-0.30909843E+01-0.60815744E+01 0.89198485E-01-0.67060450E-04 3 0.19099829E-07 0.30027036E-12 0.62320034E+04 0.41498894E+02 4 benzofuran BURCAT 0C 8H 6O 1 G 200.000 6000.00 1000.00 1 1.61267559E+01 2.42942790E-02-8.82919089E-06 1.43722155E-09-8.65592465E-14 2 -5.74867958E+03-6.40564836E+01-7.85221476E-01 3.96432449E-02 5.69751746E-05 3 -1.14831806E-07 5.19411145E-11 2.15748538E+02 3.02655928E+01 4 C8H8O# FOURNET 0C 8H 8O 1 G 0300.00 5000.00 1000.00 1 1.50839842E+01 3.25092066E-02-1.28403261E-05 2.31578474E-09-1.56702946E-13 2 -1.33912799E+04-5.85151857E+01-5.96220908E+00 8.15010579E-02-3.93920844E-05 3 -1.07682941E-08 1.14611472E-11-7.06811930E+03 5.25774976E+01 4 C8H7O# THERGAS 0C 8H 7O 1 G 0300.00 5000.00 1000.00 1 0.39498155E+01 0.47736809E-01-0.19333373E-04 0.34884815E-08-0.23430105E-12 2 0.10867305E+05-0.46506844E+01-0.64320035E+01 0.91989711E-01-0.72167728E-04 3 0.22816783E-07-0.66101562E-12 0.11987392E+05 0.42892570E+02 4 indene 0C 9H 8O 0 G 300.000 5000.000 1000.00 1 1.53776039E+01 3.21363915E-02-1.26700376E-05 2.28233298E-09-1.54312315E-13 2 1.08872191E+04-6.10238903E+01-7.49357917E+00 9.07281156E-02-5.76486055E-05 3 4.69816415E-09 6.61632944E-12 1.74727480E+04 5.83347582E+01 4 OOC6H4CH3 FAUX 0C 7H 7O 2 G 0300.00 5000.00 1000.00 1 !attention thermo fausse 1.53776039E+01 3.21363915E-02-1.26700376E-05 2.28233298E-09-1.54312315E-13 2 1.08872191E+04-6.10238903E+01-7.49357917E+00 9.07281156E-02-5.76486055E-05 3 4.69816415E-09 6.61632944E-12 1.74727480E+04 5.83347582E+01 4 cumene 0C 9H 12O 0 G 0300.00 5000.00 1000.00 1 0.16221073E+02 0.39657544E-01-0.14122924E-04 0.23296629E-08-0.14701162E-12 2 -0.77848418E+04-0.61098145E+02-0.52103133E+01 0.95287584E-01-0.59495935E-04 3 0.11685747E-07 0.16412634E-11-0.17408159E+04 0.50435326E+02 4 C9H11#-1 0C 9H 11O 0G 0300.00 5000.00 1000.00 1 0.18773472E+02 0.32017492E-01-0.10167760E-04 0.15489963E-08-0.92642365E-13 2 0.15833068E+05-0.71929497E+02-0.61953192E+01 0.10511646E+00-0.89499430E-04 3 0.40374015E-07-0.77179487E-11 0.22515070E+05 0.56080315E+02 4 CH3styre 0C 9H 10O 0G 0300.00 5000.00 1000.00 1 ! KINGAS -0.64905424E+01 0.74284628E-01-0.32960350E-04 0.63375678E-08-0.44518054E-12 2 0.15234238E+05 0.65877571E+02-0.45196443E+01 0.92458449E-01-0.64155669E-04 3 0.13829308E-07 0.29229772E-11 0.12028299E+05 0.46347641E+02 4 C2H3C6H4CH2 0C 9H 9O 0 G 0300.00 5000.00 1000.00 1 1.70648122E+01 3.28892095E-02-1.28323249E-05 2.29479720E-09-1.54348164E-13 2 2.48599234E+04-6.61223497E+01-5.67362805E+00 9.67482623E-02-7.49811328E-05 3 2.31114824E-08-1.30018265E-14 3.11297550E+04 5.11628285E+01 4 C6H5CH2CHO roda 0C 8H 8O 1 G 0300.00 5000.00 1000.00 1 0.36780437E+02-0.43310081E-02 0.48277348E-05-0.12297610E-08 0.10114482E-12 2 -0.21796547E+05-0.17331140E+03 0.40768035E-01 0.61660051E-01-0.23909257E-04 3 -0.23290552E-08 0.82279073E-12-0.83429141E+04 0.29040709E+02 4 C6H5CH2CO C 8H 7O 1G 0300.00 5000.00 1000.00 1 0.83566151E+01 0.37099533E-01-0.13471239E-04 0.22472100E-08-0.14262159E-12 2 0.74995391E+04-0.11978180E+02-0.41511149E+01 0.78861803E-01-0.59583464E-04 3 0.21248246E-07-0.23159872E-11 0.10181288E+05 0.49925659E+02 4 AR 120186AR 1 G 0300.00 5000.00 1000.00 1 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4 N2 Ranzi 0N 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 2.9266400E+00 1.4879770E-03 -5.6847603E-07 1.0097040E-10 -6.7533509E-15 2 -922.76760E+00 5.9805290E+00 3.2986770E+00 1.4082399E-03 -3.9632218E-06 3 5.6415148E-09 -2.4448540E-12 -1020.9000E00 3.9503720E+00 4 HE Ranzi 0HE 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 3.1250000E+00 -1.4062505E-03 9.3750049E-07 -1.5625008E-10 0.0000000E+00 2 -940.68700E+00 -2.4124130E+00 2.5000000E+00 0.0000000E+00 0.0000000E+00 3 0.0000000E+00 0.0000000E+00 -745.37510E+00 0.9153489E+00 4 B1O O 1 G 0300.00 5000.00 1000.00 1 0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2 0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3 -0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 B2CO C 1O 1 G 0300.00 5000.00 1000.00 1 0.03025078E+02 0.01442689E-01-0.05630828E-05 0.01018581E-08-0.06910952E-13 2 -0.01426835E+06 0.06108218E+02 0.03262452E+02 0.01511941E-01-0.03881755E-04 3 0.05581944E-07-0.02474951E-10-0.01431054E+06 0.04848897E+02 4 B3C C 1 G 0300.00 5000.00 1000.00 1 0.02602087E+02-0.01787081E-02 0.09087041E-06-0.01149933E-09 0.03310844E-14 2 0.08542154E+06 0.04195177E+02 0.02498585E+02 0.08085777E-03-0.02697697E-05 3 0.03040729E-08-0.01106652E-11 0.08545878E+06 0.04753459E+02 4 B4CH C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.07086723E+06 0.09178373E+02 0.03200202E+02 0.02072876E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331588E+02 4 B5CH2 CH2t C 1H 2 G 0300.00 5000.00 1000.00 1 0.03636408E+02 0.01933057E-01-0.01687016E-05-0.01009899E-08 0.01808256E-12 2 0.04534134E+06 0.02156561E+02 0.03762237E+02 0.01159819E-01 0.02489585E-05 3 0.08800836E-08-0.07332435E-11 0.04536791E+06 0.01712578E+02 4 B6CH2 CH2s C 1H 2 G 0300.00 5000.00 1000.00 1 0.03552889E+02 0.02066788E-01-0.01914116E-05-0.01104673E-08 0.02021350E-12 2 0.04984975E+06 0.01686570E+02 0.03971265E+02-0.01699089E-02 0.01025369E-04 3 0.02492551E-07-0.01981266E-10 0.04989368E+06 0.05753207E+00 4 H2 C 0H 2O 0 G 0300.00 5000.00 1000.00 1 2.50170E+00 1.78083E-03 -7.80013E-07 1.48437E-10 -1.03401E-14 2 -6.86891E+02 1.25553E+00 3.43853E+00 1.44314E-04 -1.08191E-07 3 2.16839E-10 -5.54307E-14 -1.03749E+03 -3.92682E+00 4 H2O C 0H 2O 1 G 0300.00 5000.00 1000.00 1 2.68039E+00 3.09623E-03 -9.31393E-07 1.34865E-10 -7.70007E-15 2 -2.99236E+04 6.77857E+00 3.97559E+00 -4.41834E-04 2.45596E-06 3 -1.24431E-09 2.26702E-13 -3.02810E+04 7.71523E-02 4 O2 C 0H 0O 2 G 0300.00 5000.00 1000.00 1 3.19345E+00 1.56657E-03 -6.90657E-07 1.32082E-10 -9.23577E-15 2 -1.05228E+03 5.96618E+00 3.08809E+00 1.60342E-03 -5.34550E-07 3 2.80793E-11 2.98899E-15 -9.93828E+02 6.61069E+00 4 H2O2 C 0H 2O 2 G 0300.00 5000.00 1000.00 1 5.20269E+00 3.07820E-03 -8.47786E-07 1.14867E-10 -6.24436E-15 2 -1.81737E+04 -2.81106E+00 2.79724E+00 9.30806E-03 -3.27081E-06 3 -3.91853E-09 2.63341E-12 -1.75951E+04 9.47142E+00 4 CH4 C 1H 4O 0 G 0300.00 5000.00 1000.00 1 1.61991E+00 1.03080E-02 -3.71228E-06 6.14185E-10 -3.86748E-14 2 -1.00748E+04 9.98982E+00 2.31954E+00 6.54738E-03 -7.48051E-07 3 2.60912E-09 -1.95537E-12 -9.99764E+03 7.24965E+00 4 HCHO MF-2011 C 1H 2O 1 G 0300.00 5000.00 1017.00 1 2.9042036E+00 6.64407E-03 -2.45282E-06 4.12836E-10 -2.63040E-14 2 -1.4432197E+04 7.5065143E+00 2.41049E+00 7.02041E-03 -4.22947E-06 3 4.40116E-09 -2.12647E-12 -1.41114E+04 1.06246E+01 4 CH3OH C 1H 4O 1 G 0300.00 5000.00 1000.00 1 3.27626E+00 1.05432E-02 -3.54918E-06 5.58743E-10 -3.39236E-14 2 -2.58917E+04 6.60656E+00 1.85957E+00 1.25312E-02 -4.47107E-06 3 1.73293E-09 -8.71066E-13 -2.52879E+04 1.46835E+01 4 CO2 C 1H 0O 2 G 0300.00 5000.00 1000.00 1 2.73827E+00 6.09914E-03 -2.81755E-06 5.57282E-10 -3.99470E-14 2 -4.82637E+04 8.67355E+00 2.67844E+00 6.31159E-03 1.20975E-06 3 -7.46647E-09 3.79399E-12 -4.84134E+04 8.57691E+00 4 CH3OOH C 1H 4O 2 G 0300.00 5000.00 1000.00 1 6.37596E+00 1.07372E-02 -3.68666E-06 5.88827E-10 -3.61266E-14 2 -1.84341E+04 -6.12840E+00 3.09218E+00 1.80223E-02 -7.11862E-06 3 -1.47978E-09 1.45517E-12 -1.74300E+04 1.13028E+01 4 C2H2 C 2H 2O 0 G 0300.00 5000.00 1000.00 1 -0.11480273E+00 0.13168588E-01-0.61598394E-05 0.12302701E-08-0.88870914E-13 2 0.27434125E+05 0.22531734E+02 0.23649659E+01 0.12770317E-01-0.10709240E-04 3 0.34458529E-08 0.11729334E-12 0.26074828E+05 0.72850056E+01 4 C2H4Z C 2H 4O 0 G 0300.00 5000.00 1000.00 1 3.99720E-01 1.67299E-02 -6.80909E-06 1.22922E-09 -8.23928E-14 2 5.63749E+03 1.97729E+01 1.31810E+00 1.44460E-02 -2.74335E-06 3 -3.10835E-09 1.52772E-12 5.26817E+03 1.47233E+01 4 C2H6 C 2H 6O 0 G 0300.00 5000.00 1000.00 1 3.94109E-01 2.11928E-02 -8.08560E-06 1.39339E-09 -9.03005E-14 2 -1.10714E+04 1.96366E+01 9.75454E-01 1.88110E-02 -1.46453E-06 3 -6.38247E-09 2.84067E-12 -1.13111E+04 1.65514E+01 4 CH2COZ C 2H 2O 1 G 0300.00 5000.00 1000.00 1 5.35267E+00 6.94209E-03 -2.50061E-06 4.13231E-10 -2.59692E-14 2 -7.81007E+03 -3.80283E+00 2.99539E+00 1.23540E-02 -4.06499E-06 3 -3.34608E-09 2.24152E-12 -7.15097E+03 8.53716E+00 4 CH3CHO C 2H 4O 1 G 0300.00 5000.00 1000.00 1 0.43235660E+01 0.13365114E-01-0.48470406E-05 0.80821411E-09-0.51297210E-13 2 -0.22194609E+05 0.25847168E+01 0.27601621E+01 0.11889572E-01 0.67575984E-05 3 -0.11965285E-07 0.41564356E-11-0.21409818E+05 0.12263453E+02 4 C2H5OH C 2H 6O 1 G 0300.00 5000.00 1000.00 1 5.62516E+00 1.59916E-02 -5.36799E-06 8.43422E-10 -5.11406E-14 2 -3.10498E+04 -3.61961E+00 9.39858E-01 2.61811E-02 -9.25134E-06 3 -3.45825E-09 2.62098E-12 -2.96238E+04 2.12634E+01 4 C2H5OOH C 2H 6O 2 G 0300.00 5000.00 1000.00 1 8.86549E+00 1.46991E-02 -4.66630E-06 7.03129E-10 -4.13262E-14 2 -2.34663E+04 -1.74646E+01 2.03266E+00 3.20310E-02 -1.79773E-05 3 2.38766E-09 1.07206E-12 -2.15063E+04 1.82187E+01 4 CH3COOOH C 2H 4O 3 G 0300.00 5000.00 1000.00 1 7.87651E+00 1.42400E-02 -4.81648E-06 7.62396E-10 -4.65514E-14 2 -4.39851E+04 -9.71105E+00 2.19569E-01 3.53131E-02 -2.24276E-05 3 3.22888E-09 1.67243E-12 -4.19548E+04 2.96617E+01 4 ! DONNEES THERMODYNAMIQUES SUPPLEMENTAIRES ! ! Ajout produits en C2+ C2H3CHO MF-BURCAT 0C 3H 4O 1 G 0300.00 5000.00 1000.00 1 8.20654919E+00 1.28492916E-02-4.64285331E-06 7.51738738E-10-4.51298116E-14 2 -1.18838341E+04-1.49881933E+01 4.69868861E+00 4.99965957E-03 4.38587397E-05 3 -6.12883900E-08 2.48508985E-11-1.00875286E+04 7.29812046E+00-8.18629119E+03 4 CH2CHCO MF-BURCAT 0C 3H 3O 1 G 0200.00 6000.00 1000.00 1 7.69322269E+00 9.37928910E-03-3.31475709E-06 5.29225760E-10-3.14360567E-14 2 8.15590313E+03-1.21011994E+01 3.13639619E+00 1.99890906E-02-7.99294937E-06 3 -4.77227085E-09 3.89527783E-12 9.50725768E+03 1.18910245E+01 1.12526174E+04 4 C3H2 0H 2C 3 0 0G 0150.00 4000.00 1000.00 1 7.67098100E+00 2.74874900E-03-4.37094300E-07-6.45559900E-11 1.66388700E-14 2 6.25972200E+04-1.23689000E+01 3.16671400E+00 2.48257200E-02-4.59163700E-05 3 4.26801900E-08-1.48215200E-11 6.35042100E+04 8.86944600E+00 4 pC3H4 0C 3H 4 G 0300.00 5000.00 1000.00 1 0.59767880E+01 0.11326920E-01-0.39663933E-05 0.64439298E-09-0.40119577E-13 2 0.19653348E+05-0.83392105E+01 0.20619018E+01 0.20599686E-01-0.10556581E-04 3 0.13453347E-08 0.47999533E-12 0.20849322E+05 0.12362522E+02 4 aC3H4 0C 3H 4 G 0300.00 5000.00 1000.00 1 0.61134343E+01 0.11383390E-01-0.40368400E-05 0.66247352E-09-0.41576704E-13 2 0.20362814E+05-0.97686501E+01 0.11219990E+01 0.24131576E-01-0.14620023E-04 3 0.33471641E-08 0.90883478E-13 0.21810221E+05 0.16326361E+02 4 C3H6Y 0C 3H 6 G 0300.00 5000.00 1000.00 1 .50026493E+01 .17638993E-01 -.62266308E-05 .10151433E-08 -.63235977E-13 2 -.27056152E+03 -.24723434E+01 .55598283E+00 .27091531E-01 -.10752104E-04 3 -.97539210E-09 .14314721E-11 .11570190E+04 .21344173E+02 4 C3H8 0C 3H 8 G 0300.00 5000.00 1000.00 1 .54638848E+01 .22160569E-01 -.77296281E-05 .12495476E-08 -.77377605E-13 2 -.15629374E+05 -.62309151E+01 -.31831896E+00 .34746405E-01 -.12885018E-04 3 -.35057037E-08 .30165358E-11 -.13851594E+05 .24514595E+02 4 C4H2 0C 4H 2 G 0300.00 5000.00 1000.00 1 0.58399329E+01 0.11620689E-01-0.49604905E-05 0.92780533E-09-0.63876428E-13 2 0.54842219E+05-0.61394157E+01 0.41007705E+01 0.20304346E-01-0.14845920E-04 3 0.30114733E-08 0.76815767E-12 0.54847371E+05 0.12307835E+01 4 C4H4 0C 4H 4 G 0300.00 5000.00 1000.00 1 0.63549404E+01 0.15122039E-01-0.57226539E-05 0.98267505E-09-0.63638168E-13 2 0.33896547E+05-0.74671631E+01 0.15192467E+01 0.29964752E-01-0.19455949E-04 3 0.39837320E-08 0.64256348E-12 0.34997141E+05 0.16783657E+02 4 C4H6Z2 0C 4H 6 G 0300.00 5000.00 1000.00 1 .80518456E+01 .17540889E-01 -.61760657E-05 .10047656E-08 -.62479542E-13 2 .95697949E+04 -.18611710E+02 -.29224473E+00 .38725201E-01 -.16706719E-04 3 -.81080902E-08 .67421541E-11 .11749236E+05 .24444702E+02 4 cC4H6 0C 4H 6 G 0300.00 5000.00 1000.00 1 0.89762735E+01 0.17455665E-01-0.63610382E-05 0.10635568E-08-0.67594429E-13 2 0.24993229E+05-0.24260162E+02-0.23888779E+00 0.39345808E-01-0.22048607E-04 3 0.29083034E-08 0.10802864E-11 0.27801746E+05 0.24447674E+02 4 C4H6-12 0C 4H 6 G 0300.00 5000.00 1000.00 1 .88417616E+01 .15843917E-01 -.53288832E-05 .83887475E-09 -.50956042E-13 2 .15358018E+05 -.21569241E+02 .13161099E+01 .32781690E-01 -.17367984E-04 3 .31549054E-08 .24441525E-12 .17789736E+05 .18652039E+02 4 C4H6-1 0C 4H 6 G 0300.00 5000.00 1000.00 1 0.83276472E+01 0.16502315E-01-0.56312797E-05 0.89907620E-09-0.55341236E-13 2 0.16017064E+05-0.18720215E+02 0.14775175E+01 0.33041432E-01-0.18198547E-04 3 0.32913221E-08 0.41783853E-12 0.18094027E+05 0.17427605E+02 4 C4H6-2 0C 4H 6 G 0300.00 5000.00 1000.00 1 0.86370583E+01 0.15536721E-01-0.51298857E-05 0.80030371E-09-0.48487784E-13 2 0.13426500E+05-0.21647087E+02 0.19484946E+01 0.28219169E-01-0.11815486E-04 3 0.11804417E-08 0.25265242E-12 0.15847110E+05 0.15014225E+02 4 C4H8Y 0C 4H 8 G 0300.00 5000.00 1000.00 1 0.93001947E+01 0.19871462E-01-0.65713975E-05 0.10258888E-08-0.62160394E-13 2 -0.46649707E+04-0.24260300E+02-0.25869742E+00 0.41475497E-01-0.21317686E-04 3 0.27918821E-08 0.85749311E-12-0.16180958E+04 0.26720718E+02 4 iC4H8 0C 4H 8 G 0300.00 5000.00 1000.00 1 0.10233544E+02 0.18412311E-01-0.59174949E-05 0.90512303E-09-0.54064721E-13 2 -0.69965908E+04-0.30797035E+02 0.87209290E+00 0.38349532E-01-0.18825667E-04 3 0.27373721E-08 0.43398726E-12-0.38566992E+04 0.19653683E+02 4 C4H7-2 0C 4H 7 G 0300.00 5000.00 1000.00 1 0.10921891E+02 0.13126064E-01-0.32941443E-05 0.41870504E-09-0.21872210E-13 2 0.22077002E+05-0.31360878E+02 0.19835423E+01 0.31981818E-01-0.18771878E-04 3 0.81298941E-08-0.21600354E-11 0.25246555E+05 0.17230307E+02 4 C4H7-1 0C 4H 7 G 0300.00 5000.00 1000.00 1 0.11142779E+02 0.13740587E-01-0.36293707E-05 0.48287518E-09-0.26251730E-13 2 0.19550055E+05-0.32037148E+02-0.12025269E+01 0.51008992E-01-0.50588929E-04 3 0.30729041E-07-0.82297173E-11 0.22993494E+05 0.31421394E+02 4 iC4H7 0C 4H 7 G 0300.00 5000.00 1000.00 1 0.11691871E+02 0.13670198E-01-0.36564963E-05 0.48932586E-09-0.26619352E-13 2 0.99949473E+04-0.37487293E+02 0.24674132E+00 0.40923573E-01-0.28221659E-04 3 0.11852519E-07-0.26292226E-11 0.13681498E+05 0.23464985E+02 4 C4H7Y MF-RODA C 4H 7O 0 G 0300.00 5000.00 1000.00 1 1.12103578e+01 1.60483196e-02-5.46502292e-06 8.45941053e-10-4.89772739e-14 2 1.09041937e+04-3.55593015e+01-3.50508352e-01 4.26511243e-02-2.90979373e-05 3 1.05403914e-08-1.60059854e-12 1.49933591e+04 2.67295696e+01 4 C4H7T 0C 4H 7 G 0300.00 5000.00 1000.00 1 0.10011821E+02 0.14649572E-01-0.39018109E-05 0.51957955E-09-0.28117023E-13 2 0.23657344E+05-0.25818012E+02 0.46288908E+00 0.38231064E-01-0.26121455E-04 3 0.10982578E-07-0.22918540E-11 0.26659072E+05 0.24750271E+02 4 C4H10 0C 4H 10 G 0300.00 5000.00 1000.00 1 .77133317E+01 .27767614E-01 -.96156327E-05 .15456056E-08 -.95281279E-13 2 -.19425240E+05 -.16262451E+02 .59979584E-01 .44005580E-01 -.15532127E-04 3 -.52806315E-08 .40442116E-11 -.17040045E+05 .24565849E+02 4 C2H5CHO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 .70107722E+01 .18013448E-01 -.62295217E-05 .10005839E-08 -.61661722E-13 2 -.25691457E+05 -.95488281E+01 .28277023E+01 .25430365E-01 -.61913220E-05 3 -.50245177E-08 .26785609E-11 -.24271348E+05 .13234089E+02 4 CH3OCH3 0C 2H 6O 1 G 0300.00 5000.00 1000.00 1 .48582563E+01 .17240373E-01 -.59518788E-05 .95503494E-09 -.58825550E-13 2 -.24755031E+05 -.13852615E+01 .20368140E+01 .21299208E-01 -.51627690E-05 3 -.20305686E-08 .88250571E-12 -.23667908E+05 .14411049E+02 4 CH3OOCH3 0C 2H 6O 2 G 0300.00 5000.00 1000.00 1 .83690472E+01 .14833436E-01 -.46565133E-05 .69703088E-09 -.40832690E-13 2 -.18533230E+05 -.15578167E+02 .30638237E+01 .28614834E-01 -.24377980E-04 3 .19129631E-07 -.72663607E-11 -.16707926E+05 .12810528E+02 4 C3H7OH 0C 3H 8O 1 G 0300.00 5000.00 1000.00 1 .71674681E+01 .22466624E-01 -.76292372E-05 .12097231E-08 -.73884075E-13 2 -.34686773E+05 -.95393562E+01 .12350693E+01 .34453284E-01 -.10589133E-04 3 -.54856804E-08 .35146994E-11 -.32804938E+05 .22268148E+02 4 C2H6CO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 .59975996E+01 .19679097E-01 -.70154574E-05 .11513579E-08 -.72035416E-13 2 -.29362656E+05 -.55254784E+01 .14577827E+01 .28063715E-01 -.90218518E-05 3 -.24536706E-08 .16730232E-11 -.27794104E+05 .19218454E+02 4 C3H8CO 0C 4H 8O 1 G 0300.00 5000.00 1000.00 1 .87888947E+01 .24174010E-01 -.83446403E-05 .13376648E-08 -.82271822E-13 2 -.33018367E+05 -.17819489E+02 .27316518E+01 .35815358E-01 -.11085016E-04 3 -.44516226E-08 .28435873E-11 -.31006189E+05 .14949604E+02 4 iC4H3 C 4H 3O 0 G 0300.00 5000.00 1000.00 1 1.13140900E+01 5.01441400E-03-5.35044500E-07-2.82530900E-10 5.40327900E-14 2 5.18121100E+04-3.06243400E+01 6.54579900E+00 1.24247700E-02 5.60322600E-07 3 -5.63114100E-09 1.66521800E-12 5.35250300E+04-4.26408200E+00 4 nC4H3 C 4H 3O 0 G 0300.00 5000.00 1000.00 1 0.81544113E+01 0.84533300E-02-0.22554141E-05 0.30141167E-09-0.16387794E-13 2 0.62419848E+05-0.15504528E+02 0.13556120E+01 0.32820366E-01-0.35109366E-04 3 0.20636321E-07-0.50605436E-11 0.63911547E+05 0.18002588E+02 4 tC4H4 QB3-MF-11 0C 4H 4 G 0300.00 5000.00 1000.00 1 7.49703372E+00 1.34020744E-02-5.15621106E-06 9.12500005E-10-6.08955885E-14 2 3.63792351E+04-1.40628356E+01 1.02555769E+00 3.38766031E-02-3.08808670E-05 3 1.60366734E-08-3.49048890E-12 3.80855464E+04 1.88351771E+01 4 iC4H5 QB3-MF11 C 4H 5O 0 G 0300.00 5000.00 1000.00 1 8.22154969E+00 1.54731030E-02-5.94553320E-06 1.05135593E-09-7.01259575E-14 2 3.49969779E+04-1.75479573E+01-1.66166756E-01 4.18796377E-02-3.81388376E-05 3 1.87930486E-08-3.66766826E-12 3.71876785E+04 2.50572308E+01 4 nC4H5 C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.87693729E+01 0.12676305E-01-0.35977159E-05 0.50347698E-09-0.28290782E-13 2 0.38532445E+05-0.19949425E+02-0.11109806E+01 0.46597324E-01-0.45865116E-04 3 0.23767367E-07-0.50623750E-11 0.40732270E+05 0.29018211E+02 4 C4H5-1s MF-Thergas C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.97716198E+01 0.10864492E-01-0.28474749E-05 0.37631706E-09-0.20344954E-13 2 3.41090000E+04-0.24554909E+02 0.21635287E+01 0.31185936E-01-0.23202998E-04 3 0.97914157E-08-0.17814351E-11 3.63400000E+04 0.15158150E+02 4 C4H5-1p C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.10232865E+02 0.10247763E-01-0.26092084E-05 0.33654396E-09-0.17835803E-13 2 0.39862383E+05-0.26845192E+02 0.56457460E+00 0.42366933E-01-0.46984671E-04 3 0.30757263E-07-0.85065835E-11 0.42355477E+05 0.21991501E+02 4 C4H5-2 MF-Thergas C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.10349156E+02 0.96846446E-02-0.23720552E-05 0.29807440E-09-0.15556389E-13 2 3.28220000E+04-0.28037483E+02 0.11140869E+01 0.37001960E-01-0.39302799E-04 3 0.27354533E-07-0.82161031E-11 3.55850000E+04 0.19935490E+02 4 C6H2 C 6H 2O 0 G 0300.00 5000.00 1000.00 1 2.09393E+01 -3.78743E-04 1.40024E-06 -3.82807E-10 3.20325E-14 2 5.47781E+04 -8.34171E+01 6.24203E+00 2.54433E-02 -9.25774E-06 3 -1.19041E-09 4.21126E-13 6.02411E+04 -2.21278E+00 4 lC6H4 C 6H 4O 0 G 0300.00 5000.00 1000.00 1 2.09393E+01 -3.78743E-04 1.40024E-06 -3.82807E-10 3.20325E-14 2 5.47781E+04 -8.34171E+01 6.24203E+00 2.54433E-02 -9.25774E-06 3 -1.19041E-09 4.21126E-13 6.02411E+04 -2.21278E+00 4 lC6H6 C 6H 6O 0 G 0300.00 5000.00 1000.00 1 1.30354E+01 1.84558E-02 -6.50404E-06 1.05888E-09 -6.58829E-14 2 3.66930E+04 -4.21936E+01 -1.37336E+00 5.44308E-02 -3.01877E-05 3 -1.98465E-09 5.08363E-12 4.07399E+04 3.29330E+01 4 lC6H8 MF-BURCAT C 6H 8O 0 G 0200.00 6000.00 1000.00 1 0.13184588E+02 0.24023820E-01-0.86729021E-05 0.14049681E-08-0.84315805E-13 2 0.11858656E+05-0.45629943E+02 0.38587790E+01 0.15885821E-01 0.81120967E-04 3 -0.12184205E-06 0.50832636E-10 0.15950538E+05 0.10384627E+02 0.18307022E+05 4 C6H4# C 6H 4O 0 G 0300.00 5000.00 1000.00 1 0.13753e+02 0.14800e-01 -0.59008e-05 0.10516e-08 -0.69939e-13 2 0.37491e+05 -0.53710e+02 -0.29583e+01 0.61820e-01 -0.47172e-04 3 0.10438e-07 0.14818e-11 0.41793e+05 0.31827e+02 4 C6H6# C 6H 6O 0 G 0300.00 5000.00 1000.00 1 0.87855539E+01 0.24007780E-01-0.89817968E-05 0.15290967E-08-0.98381555E-13 2 0.52728438E+04-0.27027435E+02-0.46098137E+01 0.58742289E-01-0.36557733E-04 3 0.59800462E-08 0.16549968E-11 0.90295186E+04 0.42635956E+02 4 C6H10# C 6H 10O 0 G 0300.00 5000.00 1000.00 1 0.11050500E+02 0.32594997E-01-0.12011771E-04 0.20231115E-08-0.12917893E-12 2 -0.67873379E+04-0.38301155E+02-0.64386005E+01 0.77518739E-01-0.48530113E-04 3 0.97841397E-08 0.11553521E-11-0.17844912E+04 0.52936558E+02 4 C8H10# C 8H 10O 0 G 0300.00 5000.00 1000.00 1 0.17088512E+02 0.28108800E-01-0.92846949E-05 0.14457705E-08-0.87311004E-13 2 -0.64339473E+04-0.68194397E+02-0.31023767E+01 0.72735257E-01-0.39950613E-04 3 0.66947181E-08 0.86978851E-12 0.16202747E+03 0.39996910E+02 4 C6H8# C 6H 8O 0 G 0300.00 5000.00 1000.00 1 0.14348906E+02 0.22355305E-01-0.78442017E-05 0.12768860E-08-0.79641792E-13 2 0.65331211E+04-0.55479118E+02-0.19681283E+01 0.64869180E-01-0.42724627E-04 3 0.86322496E-08 0.12262384E-11 0.11120009E+05 0.29383038E+02 4 C2H4O#3 C 2H 4O 1 G 0300.00 5000.00 1000.00 1 4.47758E+00 1.35869E-02 -5.00744E-06 8.41742E-10 -5.35809E-14 2 -8.75035E+03 -1.34619E+00 -9.24908E-01 2.64513E-02 -1.34725E-05 3 3.74058E-10 1.40310E-12 -7.13279E+03 2.71327E+01 4 R1H C 0H 1O 0 G 0300.00 5000.00 1000.00 1 2.51382E+00 4.09189E-06 -2.41082E-09 5.71874E-13 -4.70917E-17 2 2.54654E+04 -5.34746E-01 2.51984E+00 -2.59920E-05 6.27898E-08 3 -6.29951E-11 2.23973E-14 2.54641E+04 -5.63259E-01 4 R2OH C 0H 1O 1 G 0200.00 6000.00 1000.00 1 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3 -3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4 R3OOH C 0H 1O 2 G 0300.00 5000.00 1000.00 1 0.51959782E+01 0.81757625E-03-0.68517188E-07 0.35108038E-11-0.92723883E-16 2 -0.14855469E+02-0.34269409E+01 0.14628947E+01 0.13744416E-01-0.16368369E-04 3 0.90934318E-08-0.19818082E-11 0.81195471E+03 0.15048832E+02 4 R4CH3 C 1H 3O 0 G 0300.00 5000.00 1000.00 1 1.02702E+00 9.49641E-03 -3.82860E-06 6.86498E-10 -4.57900E-14 2 1.67624E+04 1.53006E+01 2.94974E+00 5.11940E-03 -8.75334E-07 3 6.64224E-10 -5.42393E-13 1.61486E+04 5.05087E+00 4 R5CHO C 1H 1O 1 G 0300.00 5000.00 1000.00 1 0.36094091E+01 0.28745262E-02-0.98788814E-06 0.15840323E-09-0.97735176E-14 2 0.32321035E+04 0.54304714E+01 0.35340273E+01 0.20234731E-02 0.51834081E-06 3 -0.37246076E-09-0.60802857E-13 0.33738574E+04 0.62388401E+01 4 R6CH2OH C 1H 3O 1 G 0300.00 5000.00 1000.00 1 6.72615E+00 2.58400E-03 -3.43695E-07 2.58671E-11 -8.92075E-16 2 -5.93852E+03 -1.07401E+01 1.75181E+00 1.63562E-02 -2.19316E-05 3 2.01041E-08 -7.28744E-12 -4.21651E+03 1.57722E+01 4 R7CH3O C 1H 3O 1 G 0300.00 5000.00 1000.00 1 6.45804E+00 3.22182E-03 -5.09801E-07 4.41966E-11 -1.69366E-15 2 -8.23233E+02 -1.22475E+01 2.40571E-01 1.87747E-02 -2.13180E-05 3 1.81151E-08 -6.61230E-12 1.35827E+03 2.11815E+01 4 R8CH3OO C 1H 3O 2 G 0300.00 5000.00 1000.00 1 9.76413E+00 3.04276E-03 -4.67054E-07 3.87833E-11 -1.39425E-15 2 -1.91174E+03 -2.69241E+01 1.48937E+00 2.40776E-02 -2.38748E-05 3 1.51535E-08 -4.47557E-12 7.64340E+02 1.69852E+01 4 R9C2H C 2H 1O 0 G 0300.00 5000.00 1000.00 1 0.40437493E+01 0.36123355E-02-0.95946029E-06 0.12793372E-09-0.69526612E-14 2 0.65947961E+05 0.19703522E+01 0.17718196E+01 0.17070146E-01-0.20073590E-04 3 0.88779526E-08-0.83304159E-12 0.65840078E+05 0.11053392E+02 4 R10C2H3V C 2H 3O 0 G 0300.00 5000.00 1000.00 1 3.27253E+00 8.18550E-03 -2.26647E-06 3.09596E-10 -1.70006E-14 2 3.39897E+04 7.07663E+00 2.29441E+00 1.02693E-02 -3.45618E-06 3 3.18937E-10 6.99872E-14 3.43028E+04 1.23194E+01 4 R11C2H5 C 2H 5O 0 G 0300.00 5000.00 1000.00 1 3.50261E+00 1.26143E-02 -3.65730E-06 5.16642E-10 -2.90469E-14 2 1.24032E+04 5.44236E+00 5.46580E-01 2.04368E-02 -1.16694E-05 3 4.82541E-09 -1.19281E-12 1.32743E+04 2.09001E+01 4 R12CHCOZ C 2H 1O 1 G 0300.00 5000.00 1000.00 1 0.06758073E+02 0.02000400E-01-0.02027607E-05-0.01041132E-08 0.01965165E-12 2 0.01901513E+06-0.09071262E+02 0.05047965E+02 0.04453478E-01 0.02268283E-05 3 -0.01482095E-07 0.02250742E-11 0.01965892E+06 0.04818439E+01 4 R13CH2CHO MF-BURCAT C 2H 3O 1 G 0200.00 6000.00 1000.00 1 6.53928338E+00 7.80238629E-03-2.76413612E-06 4.42098906E-10-2.62954290E-14 2 -1.18858659E+03-8.72091393E+00 2.79502600E+00 1.01099472E-02 1.61750645E-05 3 -3.10303145E-08 1.39436139E-11 1.62944975E+02 1.23646657E+01 1.53380440E+03 4 !coefficients de CHEMKIn a haute temperature et THERGAS a basse temperature! R14CH3CO C 2H 3O 1 G 0300.00 5000.00 1000.00 1 5.17844E+00 8.15192E-03 -2.10111E-06 2.71446E-10 -1.42897E-14 2 -5.94327E+03 -2.17361E-01 3.78076E+00 5.97858E-03 8.17510E-06 3 -8.25542E-09 1.81654E-12 -5.11877E+03 8.85731E+00 4 R15C2H5O C 2H 5O 1 G 0300.00 5000.00 1000.00 1 8.79327E+00 8.37917E-03 -1.93446E-06 2.29371E-10 -1.13191E-14 2 -6.03107E+03 -2.23324E+01 -6.00093E-01 3.17670E-02 -2.42586E-05 3 1.08137E-08 -2.26856E-12 -3.08491E+03 2.73650E+01 4 R16C2H4OOH C 2H 5O 2 G 0300.00 5000.00 1000.00 1 1.19639E+01 6.99398E-03 -1.39221E-06 1.46301E-10 -6.56315E-15 2 -1.64410E+02 -3.25611E+01 9.12805E-01 4.29306E-02 -5.09705E-05 3 3.45647E-08 -9.73011E-12 2.78459E+03 2.35878E+01 4 R17C2H5OO C 2H 5O 2 G 0300.00 5000.00 1000.00 1 1.13253E+01 8.28625E-03 -1.86203E-06 2.18209E-10 -1.07868E-14 2 -6.98659E+03 -3.29488E+01 6.72056E-01 3.62757E-02 -3.00008E-05 3 1.38479E-08 -2.84583E-12 -3.78886E+03 2.28869E+01 4 R18CH3COOO C 2H 3O 3 G 0300.00 5000.00 1000.00 1 1.10774E+01 6.59595E-03 -1.40685E-06 1.55610E-10 -7.22472E-15 2 -1.93998E+04 -2.93379E+01 -1.25738E+00 4.04124E-02 -3.66489E-05 3 1.70556E-08 -3.15366E-12 -1.58216E+04 3.48253E+01 4 R19C3H7 C 3H 7O 0 G 0300.00 5000.00 1000.00 1 4.90850E+00 1.95492E-02 -6.09862E-06 9.08986E-10 -5.30994E-14 2 9.72711E+03 2.41566E-01 -9.97049E-01 4.22637E-02 -3.67683E-05 3 1.83985E-08 -3.66617E-12 1.08489E+04 2.87294E+01 4 R20C4H9 C 4H 9O 0 G 0300.00 5000.00 1000.00 1 7.04485E+00 2.53221E-02 -8.04531E-06 1.21383E-09 -7.14512E-14 2 5.52642E+03 -9.13080E+00 -5.06119E-01 5.07221E-02 -3.74398E-05 3 1.45966E-08 -1.90079E-12 7.19571E+03 2.83231E+01 4 C3H3 C 3H 3O 0 G 0300.00 5000.00 1000.00 1 0.78096647E+01 0.56143333E-02-0.12791088E-05 0.15269974E-09-0.77161059E-14 2 0.38026500E+05-0.16579403E+02 0.19126261E+01 0.23730382E-01-0.23743514E-04 3 0.13903455E-07-0.35110623E-11 0.39616629E+05 0.13564302E+02 4 sC3H5 H 5C 3 0 0G 0300.00 4000.00 1000.00 1 0.78482885E+01 0.95748352E-02-0.23817731E-05 0.30328015E-09-0.16003082E-13 2 0.28245344E+05-0.16577957E+02 0.37793621E+00 0.30234547E-01-0.27463551E-04 3 0.17104586E-07-0.49195583E-11 0.30526816E+05 0.22532042E+02 4 tC3H5 H 5C 3 0 0G 0300.00 4000.00 1000.00 1 .72541046E+01 .99584209E-02 -.24557530E-05 .30540118E-09 -.15559321E-13 2 .27536686E+05 -.12778450E+02 .12173898E+01 .24343655E-01 -.17027147E-04 3 .90219592E-08 -.24957287E-11 .29554811E+05 .19536684E+02 4 C3H5Y MF-RODA C 3H 5O 0 G 0300.00 5000.00 1000.00 1 8.45883958e+00 1.12695483e-02-3.83792864e-06 5.94059119e-10-3.43918030e-14 2 1.63576092e+04-2.25809450e+01-5.29131958e-01 3.34559100e-02-2.53401027e-05 3 1.02865754e-08-1.73258340e-12 1.93834226e+04 2.53067131e+01 4 iC3H7 C 3H 7O 0 G 0300.00 5000.00 1000.00 1 0.86707764E+01 0.13424351E-01-0.35232911E-05 0.46288709E-09-0.24745097E-13 2 0.71732666E+04-0.21719482E+02 0.43604645E+00 0.33385802E-01-0.21641390E-04 3 0.82326741E-08-0.13815982E-11 0.97955605E+04 0.22010902E+02 4 lC6H5 C 6H 5O 0 G 0300.00 5000.00 1000.00 1 0.15886463E+02 0.10358742E-01-0.26210487E-05 0.33680408E-09-0.17818234E-13 2 0.64264773E+05-0.56288445E+02-0.65283889E+00 0.60272861E-01-0.56178018E-04 3 0.24491065E-07-0.39886753E-11 0.68454945E+05 0.27766666E+02 4 lC6H7 C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.16082298E+02 0.14652845E-01-0.39246302E-05 0.52668248E-09-0.28757744E-13 2 0.42251578E+05-0.57395111E+02-0.18988532E+01 0.69014795E-01-0.62372797E-04 3 0.26989447E-07-0.44227855E-11 0.46797590E+05 0.33954002E+02 4 lC6H9 C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.14508e+02 0.24775e-01 -0.80467e-05 0.12386e-08 -0.74237e-13 2 0.31903e+04 -0.48266e+02 -0.80809e+00 0.60717e-01 -0.34400e-04 3 0.59037e-08 0.96824e-12 0.79454e+04 0.32955e+02 4 C6H5# C 6H 5O 0 G 0300.00 5000.00 1000.00 1 0.10562999E+02 0.17326031E-01-0.53726535E-05 0.80094376E-09-0.46991735E-13 2 0.35612875E+05-0.33390987E+02-0.35054851E+01 0.51216062E-01-0.28497903E-04 3 0.13292909E-08 0.27157382E-11 0.39760125E+05 0.40596451E+02 4 C6H7# C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.16160069E+02 0.16076842E-01-0.46392893E-05 0.65612432E-09-0.37083770E-13 2 0.16631279E+05-0.63074673E+02-0.11001967E+01 0.60652319E-01-0.41787876E-04 3 0.99168647E-08 0.52658436E-12 0.21558750E+05 0.26926006E+02 4 C6H9Z# C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.13230055E+02 0.25476102E-01-0.82115375E-05 0.12589454E-08-0.75337733E-13 2 0.31776328E+04-0.47774246E+02-0.56114020E+01 0.73584810E-01-0.48274313E-04 3 0.11749711E-07 0.21426784E-12 0.86383809E+04 0.50731293E+02 4 cC3H6 0C 3H 6O 0G 0300.00 5000.00 1000.00 1 0.46943588E+01 0.19042941E-01-0.70509145E-05 0.11923079E-08-0.76385580E-13 2 0.36225312E+04-0.50023651E+01-0.31540399E+01 0.39798610E-01-0.23675864E-04 3 0.36800376E-08 0.11306161E-11 0.57714116E+04 0.35638264E+02 4 cC3H4 0C 3H 4O 0G 0300.00 5000.00 1000.00 1 0.65029650E+01 0.11103593E-01-0.39504939E-05 0.64919903E-09-0.40751084E-13 2 0.30256143E+05-0.12088860E+02 0.13029232E+01 0.22985363E-01-0.11988642E-04 3 0.13175647E-08 0.63520624E-12 0.31892398E+05 0.15577282E+02 4 cC3H3 0C 3H 3O 0G 0300.00 5000.00 1000.00 1 0.81922007E+01 0.54351720E-02-0.12350339E-05 0.14621292E-09-0.72950696E-14 2 0.49300547E+05-0.18844524E+02 0.18505306E+01 0.23016062E-01-0.21012138E-04 3 0.11653677E-07-0.29743033E-11 0.51160676E+05 0.14175776E+02 4 C5H9Y C 5H 9O 0 G 0300.00 5000.00 1000.00 1 0.13169188E+02 0.19727064E-01-0.56167714E-05 0.78845036E-09-0.44429819E-13 2 0.70985156E+04-0.43151443E+02-0.78324392E-01 0.51707026E-01-0.33749246E-04 3 0.12455757E-07-0.23120414E-11 0.11270233E+05 0.27123213E+02 4 C5H8 C 5H 8O 0 G 0300.00 5000.00 1000.00 1 0.11670992E+02 0.23878116E-01-0.88798688E-05 0.15070004E-08-0.96833511E-13 2 0.29606875E+04-0.38388065E+02 0.36735153E+01 0.31901374E-01-0.40754057E-05 3 -0.44839923E-08 0.10373115E-11 0.66159673E+04 0.81445122E+01 4 iC5H9 C 5H 9O 0 G 0300.00 5000.00 1000.00 1 0.14801226E+02 0.19409005E-01-0.56848889E-05 0.81174234E-09-0.46132274E-13 2 0.14246453E+05-0.50913551E+02-0.52360737E+00 0.64075984E-01-0.58179972E-04 3 0.31737468E-07-0.78203676E-11 0.18559572E+05 0.28162197E+02 4 iC5H8 C 5H 8O 0 G 0300.00 5000.00 1000.00 1 0.10759669E+02 0.22370014E-01-0.77185096E-05 0.12409445E-08-0.76699931E-13 2 0.42152129E+04-0.31530663E+02-0.29550350E+00 0.53058356E-01-0.34172506E-04 3 0.68792683E-08 0.10842018E-11 0.71024492E+04 0.25204750E+02 4 C5H7Y C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.14042417E+02 0.17409818E-01-0.55104351E-05 0.83452856E-09-0.49549771E-13 2 0.17833342E+05-0.50957664E+02 0.23821380E+01 0.38972169E-01-0.21452441E-04 3 0.10172762E-07-0.33551931E-11 0.22353016E+05 0.13711008E+02 4 iC5H7Y C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.12553609E+02 0.16907623E-01-0.49724572E-05 0.71237360E-09-0.40593282E-13 2 0.19840184E+05-0.41390175E+02-0.93005651E+00 0.55704635E-01-0.43736953E-04 3 0.16151073E-07-0.20300196E-11 0.23385055E+05 0.27688049E+02 4 C5H10 C 5H 10O 0 G 0300.00 5000.00 1000.00 1 0.12413622E+02 0.24179598E-01-0.78829889E-05 0.12169197E-08-0.73090697E-13 2 -0.86846465E+04-0.39354607E+02-0.37743804E+00 0.52917615E-01-0.27352471E-04 3 0.35076957E-08 0.11387614E-11-0.45878291E+04 0.28933079E+02 4 iC5H10 C 5H 10O 0 G 0300.00 5000.00 1000.00 1 0.12453186E+02 0.26599029E-01-0.93296321E-05 0.15186222E-08-0.94735763E-13 2 -0.94587070E+04-0.41043900E+02 0.29573795E+00 0.55393700E-01-0.30924344E-04 3 0.57856693E-08 0.57254977E-12-0.57005742E+04 0.23350286E+02 4 C5H6# MF-Burcat C 5H 6O 0 G 0300.00 5000.00 1000.00 1 0.99757848E+01 0.18905543E-01-0.68411461E-05 0.11099340E-08-0.66680236E-13 2 0.11081693E+05-0.32209454E+02 0.86108957E+00 0.14804031E-01 0.72108895E-04 3 -0.11338055E-06 0.48689972E-10 0.14801755E+05 0.21353453E+02 0.16152485E+05 4 iC5H9Y C 5H 9O 0 G 0300.00 5000.00 1000.00 1 0.12680129E+02 0.22156179E-01-0.68006971E-05 0.10050097E-08-0.58529800E-13 2 0.53084492E+04-0.41084785E+02 0.25287175E+01 0.42894527E-01-0.17673357E-04 3 -0.48191739E-09 0.17288109E-11 0.87291729E+04 0.13785473E+02 4 C4H7V C 4H 7O 0 G 0300.00 5000.00 1000.00 1 0.10684196E+02 0.14119416E-01-0.37387376E-05 0.49625826E-09-0.26821481E-13 2 0.24685330E+05-0.30063858E+02-0.39830261E+00 0.44143617E-01-0.36502337E-04 3 0.18969859E-07-0.46769325E-11 0.27988551E+05 0.27853588E+02 4 !MECHANISM OF BENZENE C4H4O MF-BURCAT C 4H 4O 1 G 200.000 6000.00 1000.00 1 9.74850463E+00 1.37125055E-02-5.05430099E-06 8.25446463E-10-4.97385204E-14 2 -1.55172564E+03-2.40662801E+01 2.45069796E+00 2.60086795E-02 1.37550849E-06 3 -2.17962924E-08 1.11438235E-11 8.71446510E+02 1.55762929E+01 2.73246650E+03 4 lC5H6 0C 5H 6 G 0300.00 5000.00 1000.00 1 0.11761186E+02 0.15722809E-01-0.52564237E-05 0.82627116E-09-0.50267011E-13 2 0.25725818E+05-0.36669983E+02 0.60132211E+00 0.43948915E-01-0.28333196E-04 3 0.64557306E-08 0.31841822E-12 0.28983785E+05 0.21763247E+02 4 C5H4O# QB3-MF11 0C 5H 4O 1 G 200.00 6000.00 1000.00 1 1.05616223E+01 1.65688053E-02-6.50792182E-06 1.16944508E-09-7.89367301E-14 2 2.66892704E+03-3.16898268E+01-3.39466227E+00 5.80284554E-02-5.15465249E-05 3 2.11860929E-08-2.59810174E-12 6.39558887E+03 3.97191546E+01 4 C5H5OH# MF-BURCAT 0C 5H 6O 1 G 0200.00 6000.00 1000.00 1 1.16115218E+01 1.91901010E-02-6.83602335E-06 1.09795484E-09-6.55125692E-14 2 -5.69452475E+03-3.68452441E+01 2.28105979E+00 1.72605889E-02 6.60492754E-05 3 -1.06481809E-07 4.58889262E-11-1.99035320E+03 1.74654781E+01-1.48297975E+02 4 C6H5OH# 0C 6H 6O 1G 0300.00 5000.00 1000.00 1 0.12198475E+02 0.22610646E-01-0.81984381E-05 0.13655722E-08-0.86539086E-13 2 -0.17240379E+05-0.40546387E+02-0.31016734E+01 0.64650230E-01-0.44300436E-04 3 0.92729806E-08 0.13425882E-11-0.13188701E+05 0.38161629E+02 4 OC6H4O QB3-MF11 0C 6H 4O 2G 0300.00 5000.00 1000.00 1 1.37660136E+01 1.95880964E-02-7.79038350E-06 1.41185019E-09-9.58706111E-14 2 -1.97017996E+04-4.68450500E+01-1.90967029E+00 6.27551691E-02-4.91753623E-05 3 1.54812327E-08-3.20924555E-13-1.53029253E+04 3.43114316E+01 4 C6H5CHO 0C 7H 6O 1 G 0300.00 5000.00 1000.00 1 0.27822605E+02 0.62637692E-02-0.14661670E-05 0.18006827E-09-0.93566283E-14 2 -0.15845393E+05-0.12738686E+03-0.34431257E+01 0.66832952E-01-0.34990375E-04 3 0.32432945E-08 0.11444751E-11-0.46860913E+04 0.43472546E+02 4 toluene 0C 7H 8O 0G 0300.00 5000.00 1000.00 1 0.11904304E+02 0.28934540E-01-0.10644716E-04 0.17906390E-08-0.11423150E-12 2 -0.34422266E+03-0.41137535E+02-0.48577561E+01 0.70124537E-01-0.43211745E-04 3 0.92291188E-08 0.55434552E-12 0.46851802E+04 0.47097549E+02 4 C6H5#C2H MF-BURCAT C 8H 6O 0 G 0200.00 6000.00 1000.00 1 1.63582907E+01 2.11974105E-02-7.65817215E-06 1.24134505E-09-7.45327960E-14 2 3.10375340E+04-6.22520227E+01-2.74707918E+00 7.78284438E-02-6.69709932E-05 3 2.37972496E-08-8.43279765E-13 3.61131008E+04 3.54221257E+01 3.82082350E+04 4 etC6H5 0C 8H 10O 0G 0300.00 5000.00 1000.00 1 0.15652943E+02 0.31103252E-01-0.10768533E-04 0.17365137E-08-0.10760791E-12 2 -0.42719316E+04-0.59025787E+02-0.44416370E+01 0.80284387E-01-0.48162310E-04 3 0.81840819E-08 0.17228618E-11 0.17186896E+04 0.46691605E+02 4 styrene 0C 8H 8O 0G 0300.00 5000.00 1000.00 1 0.14527099E+02 0.28132908E-01-0.10051117E-04 0.16562113E-08-0.10413746E-12 2 0.10674016E+05-0.52857262E+02-0.36050019E+01 0.74985504E-01-0.48912687E-04 3 0.10911444E-07 0.75314467E-12 0.15848407E+05 0.41673645E+02 4 C6H5C3H3 0C 9H 8O 0G 0300.00 5000.00 1000.00 1 0.36883018E+02-0.39229947E-02 0.44785397E-05-0.11401402E-08 0.93646099E-13 2 0.19863391E+05-0.17474283E+03 0.64557141E+00 0.60461201E-01-0.21301958E-04 3 -0.50708819E-08 0.17910624E-11 0.33145441E+05 0.24968544E+02 4 C10H10# MF-BURCAT 0C 10H 10O 0G 0200.00 6000.00 1000.00 1 1.96542923E+01 3.33886286E-02-1.20413130E-05 1.94963753E-09-1.16973259E-13 2 2.53473433E+04-8.08051980E+01 1.92659259E+00 2.78897531E-02 1.32941165E-04 3 -2.10257150E-07 9.03339117E-11 3.24585081E+04 2.27839249E+01 3.50742016E+04 4 biphenyl C 12H 10O 0 G 0300.00 5000.00 1000.00 1 0.19666628E+02 0.41563164E-01-0.15394864E-04 0.26053102E-08-0.16707561E-12 2 0.12096543E+05-0.81842010E+02-0.89908199E+01 0.11787912E+00-0.79417921E-04 3 0.16613194E-07 0.21431708E-11 0.19973012E+05 0.66565338E+02 4 C5H5# MF-BURCAT 0C 5H 5 G 0300.00 5000.00 1000.00 1 ! H = 65.3 1.02615305E+01 1.55578917E-02-5.54166182E-06 8.89865066E-10-5.30836089E-14 2 2.80714257E+04-2.92211926E+01 1.63934946E+00 1.69922044E-02 5.28961483E-05 3 -9.02286424E-08 3.98154820E-11 3.13030941E+04 2.00912008E+01 3.17479394E+04 4 lC5H5 0C 5H 5 G 0300.00 5000.00 1000.00 1 0.13520258E+02 0.10585500E-01-0.27975798E-05 0.36991940E-09-0.19891141E-13 2 0.40809430E+05-0.46036358E+02-0.53843528E+00 0.49960259E-01-0.43163076E-04 3 0.18573136E-07-0.31771872E-11 0.44716559E+05 0.26607235E+02 4 C5H3O# QB3-MF-11 H 3C 5O 1 0G 300.00 5000.00 1000.00 1 1.06891340E+01 1.37493901E-02-5.44175193E-06 9.83039530E-10-6.66050286E-14 2 3.59108275E+04-3.06054496E+01-2.29545540E+00 5.35720933E-02-5.14929574E-05 3 2.42902334E-08-4.19455694E-12 3.93224094E+04 3.55416636E+01 4 C5H5O# MF-BURCAT 0C 5H 5O 1 G 0200.00 6000.00 1000.00 1 1.20244667E+01 1.69698914E-02-6.12274609E-06 9.91737990E-10-5.95206422E-14 2 2.05122293E+04-3.95370458E+01 7.74871946E-01 2.53185105E-02 4.65761215E-05 3 -8.92691495E-08 4.04034749E-11 2.44938481E+04 2.34455624E+01 2.61043645E+04 4 C5H4OH# MF-BURCAT 0C 5H 5O 1 G 0200.00 6000.00 1000.00 1 1.32735713E+01 1.53094185E-02-5.50115205E-06 8.88634759E-10-5.32324947E-14 2 2.27075873E+03-4.54766674E+01-1.74078500E+00 5.05423476E-02-1.59658908E-05 3 -2.73894335E-08 1.84710017E-11 6.52156699E+03 3.30332364E+01 8.06253742E+03 4 C6H5O# C 6H 5O 1 G 0300.00 5000.00 1000.00 1 0.13414198E+02 0.16568124E-01-0.49319242E-05 0.71277612E-09-0.40864390E-13 2 -0.22550586E+03-0.46381676E+02-0.33557405E+01 0.61883949E-01-0.43446184E-04 3 0.92753298E-08 0.13507817E-11 0.43056396E+04 0.40200157E+02 4 C6H4OH# 0C 6H 5O 1 G 0300.00 5000.00 1000.00 1 0.13779563E+02 0.16367508E-01-0.48971697E-05 0.71227574E-09-0.41120438E-13 2 0.11955674E+05-0.47630394E+02-0.19387069E+01 0.56718133E-01-0.35267523E-04 3 0.36526806E-08 0.27459495E-11 0.16329568E+05 0.34105225E+02 4 C6H5O2 MF-BURCAT 0C 6H 5O 2G 0200.00 6000.00 1000.00 1 1.53210095E+01 1.90635836E-02-6.90890063E-06 1.12266384E-09-6.75533163E-14 2 1.01192586E+04-5.54641890E+01 6.21315217E-01 3.87686270E-02 2.99476833E-05 3 -7.77124708E-08 3.69056482E-11 1.49950465E+04 2.49794441E+01 1.70318713E+04 4 OC6H4OH 0C 6H 5O 2 G 0300.00 5000.00 1000.00 1 -0.28680062E+01 0.48046511E-01-0.20213529E-04 0.37413366E-08-0.25561183E-12 2 -0.14314042E+05 0.47972626E+02-0.32664216E+01 0.72835639E-01-0.57968322E-04 3 0.14403440E-07 0.23487022E-11-0.16911648E+05 0.40607937E+02 4 !MECHANISM OF TOLUENE benzyl 0C 7H 7O 0 G 0300.00 5000.00 1000.00 1 0.14451521E+02 0.22323409E-01-0.72202479E-05 0.11086372E-08-0.66355219E-13 2 0.17049973E+05-0.54730888E+02-0.47121730E+01 0.72093867E-01-0.52840940E-04 3 0.18332926E-07-0.22904658E-11 0.22674082E+05 0.45501709E+02 4 C6H4CH3 0C 7H 7O 0 G 0300.00 5000.00 1000.00 1 0.13686343E+02 0.22249535E-01-0.70373239E-05 0.10637213E-08-0.62992661E-13 2 0.28781602E+05-0.48606262E+02-0.35474486E+01 0.61160851E-01-0.31679134E-04 3 0.10949990E-08 0.28528477E-11 0.34182684E+05 0.43110756E+02 4 C6H4OHCO 0C 7H 5O 2 G 0300.00 5000.00 1000.00 1 0.26250809E+02 0.89460416E-02-0.21397943E-05 0.26367367E-09-0.13549363E-13 2 -0.19938434E+05-0.11411957E+03-0.12110838E+01 0.61665673E-01-0.25545143E-04 3 -0.63137384E-08 0.47046152E-11-0.10333853E+05 0.35576443E+02 4 HOC6H4CH2OO 0C 7H 7O 3 G 0300.00 5000.00 1000.00 1 0.11213660E+02 0.38049072E-01-0.14036586E-04 0.23677909E-08-0.15145173E-12 2 -0.12446613E+05-0.24645569E+02-0.41707492E+01 0.91290139E-01-0.70231959E-04 3 0.20282537E-07 0.22909756E-12-0.95057412E+04 0.50416073E+02 4 OC6H4CH3 0C 7H 7O 1 G 0300.00 5000.00 1000.00 1 0.73261833E+01 0.35739899E-01-0.13088922E-04 0.21956903E-08-0.13984673E-12 2 -0.17064180E+04-0.10470680E+02-0.36008995E+01 0.72381422E-01-0.48228336E-04 3 0.90683274E-08 0.23684448E-11 0.39322205E+03 0.43021164E+02 4 HOC6H4CH2 0C 7H 7O 1 G 0300.00 5000.00 1000.00 1 0.82586975E+01 0.36033109E-01-0.13515761E-04 0.23064899E-08-0.14871879E-12 2 -0.11910996E+04-0.16083267E+02-0.36051192E+01 0.79924382E-01-0.65464446E-04 3 0.24912325E-07-0.28695943E-11 0.93602649E+03 0.41097092E+02 4 C6H5CO 0C 7H 5O 1 G 0300.00 5000.00 1000.00 1 0.26774740E+02 0.46817856E-02-0.78398284E-06 0.73234342E-10-0.30958701E-14 2 0.56113867E+03-0.12106253E+03-0.22810972E+01 0.54210059E-01-0.15234797E-04 3 -0.10887473E-07 0.49300798E-11 0.11423319E+05 0.39765499E+02 4 C6H5CHOH 0C 7H 7O 1 G 0300.00 5000.00 1000.00 1 1.02615305E+01 1.55578917E-02-5.54166182E-06 8.89865066E-10-5.30836089E-14 2 2.69644257E+04-2.92211926E+01 1.63934946E+00 1.69922044E-02 5.28961483E-05 3 -9.02286424E-08 3.98154820E-11 3.01960941E+04 2.00912008E+01 3.17479394E+04 4 C6H5CH2O 0C 7H 7O 1 G 0300.00 5000.00 1000.00 1 0.10762488E+02 0.30655593E-01-0.10738148E-04 0.17451247E-08-0.10868436E-12 2 0.80504043E+04-0.30423080E+02-0.68475990E+01 0.81168644E-01-0.59274342E-04 3 0.18262895E-07-0.10218114E-11 0.12635879E+05 0.59700500E+02 4 HOC6H4CH2O 0C 7H 7O 2 G 0300.00 5000.00 1000.00 1 0.86332483E+01 0.38273387E-01-0.14289769E-04 0.24314730E-08-0.15650075E-12 2 -0.11905256E+05-0.14109512E+02-0.57563987E+01 0.88476494E-01-0.69227695E-04 3 0.22478005E-07-0.11195157E-11-0.91235498E+04 0.56115089E+02 4 C6H5CH2OO QB3-MF11 0C 7H 7O 2 G 0300.00 5000.00 1000.00 1 1.71115179E+01 2.68198282E-02-1.06205723E-05 1.91920856E-09-1.30061244E-13 2 6.71623207E+03-6.12436900E+01-2.24622429E+00 7.26022303E-02-3.67327921E-05 3 -8.74034681E-09 1.01564683E-11 1.24729027E+04 4.07042530E+01 4 C8H9# 0C 8H 9O 0 G 0300.00 5000.00 1000.00 1 0.16389204E+02 0.26334666E-01-0.81762873E-05 0.12212422E-08-0.71813351E-13 2 0.12399031E+05-0.61402687E+02-0.31032555E+01 0.73243372E-01-0.44297161E-04 3 0.92126609E-08 0.64196895E-12 0.18336816E+05 0.41555939E+02 4 C8H9#-1 0C 8H 9O 0 G 0300.00 5000.00 1000.00 1 0.17974991E+02 0.23962518E-01-0.71549252E-05 0.10375772E-08-0.59694484E-13 2 0.19424285E+05-0.69334557E+02-0.52652020E+01 0.88987760E-01-0.75449236E-04 3 0.34149732E-07-0.66695443E-11 0.25960561E+05 0.50940002E+02 4 C6H5C2H2 0C 8H 7O 0 G 0300.00 5000.00 1000.00 1 0.14594848E+02 0.23882853E-01-0.75691555E-05 0.11463872E-08-0.68014537E-13 2 0.34474055E+05-0.52785233E+02-0.18172119E+01 0.60460128E-01-0.27423970E-04 3 -0.40506389E-08 0.48146214E-11 0.39538484E+05 0.34447075E+02 4 C14H13# 0C 14H 13O 0G 0300.00 5000.00 1000.00 1 0.30027111E+02 0.38646519E-01-0.12025117E-04 0.17950720E-08-0.10530421E-12 2 0.19811254E+05-0.13240137E+03-0.80962801E+01 0.13499202E+00-0.95191011E-04 3 0.28873552E-07-0.22656774E-11 0.31146320E+05 0.67697067E+02 4 !HOC6H4CH3 0C 7H 8O 1 G 0300.00 5000.00 1000.00 1 ! 0.51022620E+01 0.44136040E-01-0.18076045E-04 0.32825180E-08-0.22121157E-12 2 !-0.18428398E+05 0.14670639E+01-0.34655142E+01 0.75982571E-01-0.51114544E-04 3 ! 0.11117235E-07 0.16274848E-11-0.17099475E+05 0.42250137E+02 4 HOC6H4CH3 BURCAT 0C 7H 8O 1 G 0300.00 5000.00 1000.00 1 !mf 0.15932987E+02 0.27011160E-01-0.99448722E-05 0.16296689E-08-0.98513298E-13 2 -0.23592065E+05-0.59732841E+02 0.42258267E+00 0.45551636E-01 0.32012513E-04 3 -0.81121959E-07 0.37665658E-10-0.18202621E+05 0.26032903E+02-0.15911701E+05 4 C6H4OHCHO 0C 7H 6O 2 G 0300.00 5000.00 1000.00 1 0.26727764E+02 0.11687560E-01-0.35472192E-05 0.52110433E-09-0.30284291E-13 2 -0.37618062E+05-0.11665517E+03-0.23217714E+01 0.73937416E-01-0.44468834E-04 3 0.69972113E-08 0.12057886E-11-0.27919160E+05 0.39755146E+02 4 C6H5CH2OH 0C 7H 8O 1 G 0300.00 5000.00 1000.00 1 0.11269509E+02 0.37149373E-01-0.14254149E-04 0.24727249E-08-0.16134546E-12 2 -0.92585859E+04-0.28077469E+02-0.40976644E+01 0.81227809E-01-0.52230549E-04 3 0.90553014E-08 0.24712715E-11-0.54439961E+04 0.50132618E+02 4 C6H5CH2OOH 0C 7H 8O 2 G 0300.00 5000.00 1000.00 1 0.11269509E+02 0.37149373E-01-0.14254149E-04 0.24727249E-08-0.16134546E-12 2 -0.92585859E+04-0.28077469E+02-0.40976644E+01 0.81227809E-01-0.52230549E-04 3 0.90553014E-08 0.24712715E-11-0.54439961E+04 0.50132618E+02 4 bibenzyl 0C 14H 14O 0 G 0300.00 5000.00 1000.00 1 0.29121008E+02 0.43893188E-01-0.14857219E-04 0.23578921E-08-0.14450298E-12 2 0.31144297E+04-0.12893396E+03-0.83961201E+01 0.13422851E+00-0.81228864E-04 3 0.11706467E-07 0.40160093E-11 0.14418531E+05 0.68919365E+02 4 stilbene 0C 14H 12O 0G 0300.00 5000.00 1000.00 1 0.27197937E+02 0.42290483E-01-0.14783480E-04 0.24010998E-08-0.14958465E-12 2 0.16200305E+05-0.11940059E+03-0.69465008E+01 0.12765117E+00-0.81015671E-04 3 0.14045111E-07 0.31788166E-11 0.26165121E+05 0.59502800E+02 4 !MECHANISM OF CYCLOPENTENE C5H8# C 5H 8O 0 G 0300.00 5000.00 1000.00 1 4.03261E+00 3.27621E-02 -1.26209E-05 2.19041E-09 -1.42696E-13 2 8.71600E+02 1.97289E-01 -4.35697E+00 5.19141E-02 -2.18869E-05 3 -3.29975E-09 3.80784E-12 3.35629E+03 4.44739E+01 4 C5H8-12 C 5H 8O 0 G 0300.00 5000.00 1000.00 1 0.11842818E+02 0.20301070E-01-0.67252231E-05 0.10506498E-08-0.63661506E-13 2 0.11569117E+05-0.36193130E+02 0.63297063E+00 0.46450026E-01-0.26112299E-04 3 0.50091677E-08 0.41070825E-12 0.15082342E+05 0.23348232E+02 4 C5H7# C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.10825540E+02 0.18323712E-01-0.54506027E-05 0.78902423E-09-0.45379827E-13 2 0.19849064E+05-0.35182632E+02-0.43391600E+01 0.54159645E-01-0.35500372E-04 3 0.11872011E-07-0.17570134E-11 0.24683967E+05 0.45493938E+02 4 C5H7#Y C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.10627721E+02 0.18454375E-01-0.54704155E-05 0.78715573E-09-0.44934322E-13 2 0.13750512E+05-0.34146465E+02-0.38126223E+01 0.50147403E-01-0.27462424E-04 3 0.52330722E-08 0.23700302E-12 0.18507145E+05 0.43354416E+02 4 C5H7#V C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.10180723E+02 0.18947227E-01-0.56816752E-05 0.82814189E-09-0.47904324E-13 2 0.27145736E+05-0.31853241E+02-0.35276096E+01 0.46501085E-01-0.19530247E-04 3 -0.15096520E-08 0.22831049E-11 0.31811576E+05 0.42407509E+02 4 C5H7-1s C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.13535291E+02 0.14755227E-01-0.40365962E-05 0.55038296E-09-0.30397583E-13 2 0.36398219E+05-0.42910957E+02 0.10102913E+01 0.47329500E-01-0.37906382E-04 3 0.18942545E-07-0.46004975E-11 0.40241992E+05 0.22981096E+02 4 C5H7-2t C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.13085684E+02 0.14856261E-01-0.40114423E-05 0.53953303E-09-0.29395052E-13 2 0.35380070E+05-0.39796928E+02 0.75710320E+00 0.49347296E-01-0.45468300E-04 3 0.27554355E-07-0.77422417E-11 0.39070949E+05 0.24526548E+02 4 C5H7-4t C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.12619583E+02 0.14950674E-01-0.40118939E-05 0.53983290E-09-0.29568375E-13 2 0.32243912E+05-0.38948853E+02 0.75317645E+00 0.46317827E-01-0.34164801E-04 3 0.13351998E-07-0.21755779E-11 0.35703871E+05 0.22996468E+02 4 C5H7-3t C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.12345351E+02 0.18730117E-01-0.59229424E-05 0.89431101E-09-0.52875022E-13 2 0.31284840E+05-0.42151211E+02 0.42308807E+01 0.24457168E-01 0.41350027E-05 3 -0.84797280E-08 0.16412931E-11 0.35187812E+05 0.58466816E+01 4 C5H7-5p C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.11191008E+02 0.17708592E-01-0.51785605E-05 0.73931072E-09-0.42051235E-13 2 0.37328652E+05-0.29865883E+02 0.64615750E+00 0.53074013E-01-0.52386011E-04 3 0.31006643E-07-0.79222826E-11 0.39935824E+05 0.23094610E+02 4 C5H7-12-5p C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.13726429E+02 0.14088789E-01-0.37314239E-05 0.49567744E-09-0.26822135E-13 2 0.35783562E+05-0.44248642E+02-0.24392813E+00 0.55519398E-01-0.54269291E-04 3 0.31835043E-07-0.82835900E-11 0.39701082E+05 0.27711235E+02 4 C5H9# C 5H 9O 0 G 0300.00 5000.00 1000.00 1 9.04875E+00 2.67967E-02 -8.69665E-06 1.33362E-09 -7.94803E-14 2 6.75857E+03 -2.50045E+01 -6.09849E+00 6.32478E-02 -3.48625E-05 3 3.65881E-09 2.44852E-12 1.13153E+04 5.48538E+01 4 C5H9 C 5H 9O 0 G 0300.00 5000.00 1000.00 1 1.15745E+01 2.21084E-02 -6.56228E-06 9.42188E-10 -5.35366E-14 2 1.66722E+04 -3.19960E+01 -8.85040E-01 5.90635E-02 -4.73812E-05 3 2.08979E-08 -3.67432E-12 1.99957E+04 3.17793E+01 4 MCP C 6H 10O 0 G 0300.00 5000.00 1000.00 1 0.11536016E+02 0.32140490E-01-0.11846740E-04 0.19960575E-08-0.12750911E-12 2 -0.53264746E+04-0.39499451E+02-0.40796714E+01 0.67783967E-01-0.37008485E-04 3 0.59391412E-08 0.10267873E-11-0.36190686E+03 0.43704361E+02 4 RMCP1 C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.13873332E+02 0.24964714E-01-0.80716418E-05 0.12445720E-08-0.75006672E-13 2 0.15452842E+05-0.50558205E+02-0.37768483E+01 0.67857273E-01-0.44802000E-04 3 0.14575185E-07-0.19253230E-11 0.20937605E+05 0.42856590E+02 4 RMCP2 C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.14053507E+02 0.24486154E-01-0.78394123E-05 0.12010655E-08-0.72106268E-13 2 0.18341211E+05-0.50915588E+02-0.49158297E+01 0.76581188E-01-0.64536289E-04 3 0.32158336E-07-0.74590585E-11 0.23900064E+05 0.47900997E+02 4 RMCPY1 C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.13633660E+02 0.25172489E-01-0.81381741E-05 0.12538645E-08-0.75480082E-13 2 0.93705625E+04-0.49290154E+02-0.32480927E+01 0.63820004E-01-0.36681195E-04 3 0.78331199E-08 0.11149999E-12 0.14760687E+05 0.40709034E+02 4 RMCPY2 C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.13284031E+02 0.25177231E-01-0.80758009E-05 0.12374193E-08-0.74212514E-13 2 0.95473730E+04-0.47591225E+02-0.35289767E+01 0.66731751E-01-0.46315534E-04 3 0.18223426E-07-0.35650066E-11 0.14781354E+05 0.41324966E+02 4 MCPD C 6H 8O 0 G 0300.00 5000.00 1000.00 1 0.11055406E+02 0.26760619E-01-0.98032706E-05 0.16448022E-08-0.10477029E-12 2 0.70527422E+04-0.35929955E+02-0.35884159E+01 0.65579586E-01-0.41417687E-04 3 0.71932300E-08 0.17538306E-11 0.11066391E+05 0.39900093E+02 4 RMCPD C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.13601056E+02 0.19112684E-01-0.58309693E-05 0.85892521E-09-0.49962787E-13 2 0.30698590E+05-0.47533340E+02-0.44133873E+01 0.74300565E-01-0.68765970E-04 3 0.33237644E-07-0.66719573E-11 0.35327145E+05 0.44048241E+02 4 RMCPDY C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.12811765E+02 0.19838616E-01-0.60877323E-05 0.90033503E-09-0.52509432E-13 2 0.19245729E+05-0.43404533E+02-0.31797397E+01 0.65515146E-01-0.53103620E-04 3 0.21857966E-07-0.36825083E-11 0.23557526E+05 0.38813900E+02 4 END REACTIONS !***************************************************************************! !especes excitees! R1H+B1O+M=OHE+M 6.0E14 0.0 6.94E3 !! B4CH+O2=B2CO+OHE 4.0E13 0.0 0.0 !! OHE+AR=R2OH+AR 5.2E10 0.5 0.0 !! OHE+H2O=R2OH+H2O 8.6E12 0.5 0.0 !! OHE+H2=R2OH+H2 1.5E12 0.5 0.0 !! OHE+R1H=R2OH+R1H 1.5E12 0.5 0.0 !! OHE+O2=R2OH+O2 1.5E12 0.5 0.0 !! OHE+B1O=R2OH+B1O 1.5E12 0.5 0.0 !! OHE+R2OH=R2OH+R2OH 1.5E12 0.5 0.0 !! OHE=>R2OH 1.4E6 0.0 0.0 !! OHE+CO2=R2OH+CO2 2.75E12 0.5 -968. !! OHE+B2CO=R2OH+B2CO 3.23E12 0.5 -787. !! OHE+CH4=R2OH+CH4 3.36E12 0.5 -635. !! R9C2H+B1O=B2CO+CHE 6.2E12 0.0 0.0 !! R9C2H+O2=CO2+CHE 2.17E10 0.0 0.0 !! CHE+AR=B4CH+AR 4.0E10 0.5 0.0 !! CHE+O2=B4CH+O2 2.48E6 2.14 0.0 !! CHE+H2O=B4CH+H2O 5.3E13 0.0 0.0 !! CHE+H2=B4CH+H2 1.47E14 0.0 1360. !! CHE+CO2=B4CH+CO2 2.41E-1 4.3 -1694. !! CHE+B2CO=B4CH+B2CO 2.44E12 0.5 0.0 !! CHE+CH4=B4CH+CH4 1.73E13 0.0 167. !! CHE=>B4CH 1.86E6 0.0 0.0 !! !********************************************! ! REACTIONS DE LA MATRICE O(0)C(y)H(z) ! !********************************************! !****** REACTIONS DE H2******! R1H+R1H+M=H2+M 1.87E18 -1.00 0.00 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ H2/0.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ !****** REACTIONS DE B4CH ******! B4CH+R1H=B3C+H2 7.8E13 0. 0. !(2,-2)! !****** REACTIONS DE B6CH2 ******! B6CH2+M=B5CH2+M 1.51E13 0.0 0.0 O2/.4/ B2CO/.75/ CO2/1.5/ H2O/6.5/ CH4/.48/ C2H4Z/1.6/ AR/.24/ B6CH2+R1H=B4CH+H2 3.0E13 0. 0. !(4,-4)! !****** REACTIONS DE B5CH2 ******! B5CH2+R1H=B4CH+H2 6.0E12 0. -1.8E3 !(5,-5)! B5CH2+B3C=R9C2H+R1H 5.0E13 0. 0. !(6,-6)! B5CH2+B5CH2=>C2H2+R1H+R1H 1.2E14 0. 0.8E3 !(7)! !****** REACTIONS DE R4CH3 ******! R4CH3+M=B5CH2+R1H+M 2.91E16 0.0 90.7E3 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ R4CH3+R1H=B6CH2+H2 6.0E13 0. 15.0E3 !(9,-9)! R4CH3+B4CH=R10C2H3V+R1H 3.0E13 0. 0. !(10,-10) R4CH3+B6CH2=C2H4Z+R1H 1.8E13 0. 0. !(11,-11)! R4CH3+B5CH2=C2H4Z+R1H 4.2E13 0. 0. !(12,-12)! R4CH3+B3C=C2H2+R1H 5.0E13 0. 0. !(13,-13)! R4CH3+R4CH3(+M)=>C2H6(+M) 3.61E13 0. 0. !(14)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 3.63E41 -7.0 2.76E3 / TROE / 0.62 73 1180 / C2H6(+M)=>R4CH3+R4CH3(+M) 1.8E21 -1.24 90.9E3 !(-14)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 1.89E49 -8.24 93.7E3/ TROE / 0.62 73 1180 / R4CH3+R4CH3=R11C2H5+R1H 3.0E13 0. 13.5E3 !(15,-15)! R4CH3+R4CH3=C2H4Z+H2 2.1E14 0. 19.3E3 !(16,-16)! !****** REACTIONS DE CH4 ******! R1H+R4CH3(+M)=>CH4(+M) 1.67E14 0. 0. !(17)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 1.408E24 -1.8 0.0 / TROE / 0.37 3315 61 / CH4(+M)=>R4CH3+R1H(+M) 2.4E16 0. 105.0E3 !(-17)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/0.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 1.29E18 0.00 90.9E3 / TROE / 0 1350 1 7830 / CH4(+CH4)=>R4CH3+R1H(+CH4) 2.4E16 0. 105.0E3 !(-17')! LOW / 8.43E17 0.00 90.9E3 / TROE / 0.69 90 2210 / CH4+R1H=R4CH3+H2 1.3E04 3. 8.0E3 !(18,-18)! CH4+B4CH=C2H4Z+R1H 3.0E13 0. -0.4E3 !(19,-19)! CH4+B6CH2=R4CH3+R4CH3 4.2E13 0. 0. !(20,-20)! !****** REACTIONS DE R9C2H ******! R9C2H+B6CH2=C2H2+B4CH 1.8E13 0. 0. !(21,-21)! R9C2H+B5CH2=C2H2+B4CH 1.8E13 0. 0. !(22,-22)! R9C2H+CH4=C2H2+R4CH3 1.2E12 0. 0. !(23,-23)! !****** REACTIONS DE C2H2 ******! C2H2+M=R9C2H+R1H+M 1.14E17 0. 107.0E3 !(24,-24)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ C2H2+R1H=R9C2H+H2 6.6E13 0. 27.7E3 !(25,-25)! !****** REACTIONS DE R10C2H3V ******! R10C2H3V(+M)=C2H2+R1H(+M) 2.0E14 0. 39.8E3 !(26,-26)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 1.19E42 -7.50 45.55E3 / TROE /0.35 1.0 1.E8/ R10C2H3V+R1H=C2H2+H2 1.2E13 0. 0. !(27,-27)! R10C2H3V+B6CH2=C2H2+R4CH3 1.8E13 0. 0. !(28,-28)! R10C2H3V+B5CH2=C2H2+R4CH3 1.8E13 0. 0. !(29,-29)! R10C2H3V+R4CH3=CH4+C2H2 3.9E11 0. 0. !(30,-30)! R10C2H3V+R9C2H=2C2H2 9.6E11 0. 0. !(31,-31)! R10C2H3V+R10C2H3V=C2H4Z+C2H2 9.6E11 0. 0. !(32,-32)! !****** REACTIONS DE C2H4Z ******! C2H4Z+M=C2H2+H2+M 9.97E16 0. 71.6E3 !(33,-33)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ C2H4Z+M=R10C2H3V+R1H+M 7.40E17 0. 96.7E3 !(34,-34)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ !C2H4Z+R1H=R10C2H3V+H2 5.4E14 0. 14.8E3 !(35,-35)! C2H4Z+R1H=R10C2H3V+H2 5.0E7 1.93 13.0E3 !(35,-35)SLAGLE96! !C2H4Z+R4CH3=CH4+R10C2H3V 4.1E12 0. 11.1E3 !(36,-36)! C2H4Z+R4CH3=CH4+R10C2H3V 6.3E11 0. 16.0E3 !(36,-36)BACK89! !****** REACTIONS DE R11C2H5 ******! !C2H4Z+R1H(+M)=>R11C2H5(+M) 3.97E09 1.28 1.3E3 ! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ ! LOW / 1.35E19 0.00 0.76E3 / ! TROE / 0.76 40 1025/ R11C2H5(+M)=C2H4Z+R1H(+M) 8.2E13 0. 40.0E3 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 3.40E17 0.00 33.4E3 / TROE / 0.75 97 1379/ R11C2H5+R1H=C2H4Z+H2 1.8E12 0. 0. !(38,-38)! R11C2H5+R1H=C2H6 3.6E13 0. 0. !(39,-39>! R11C2H5+B6CH2=C2H4Z+R4CH3 9.0E12 0. 0. !(40,-40)! R11C2H5+B5CH2=C2H4Z+R4CH3 1.8E13 0. 0. !(41,-41)! R11C2H5+R4CH3=C2H4Z+CH4 1.1E12 0. 0. !(42,-42)! R11C2H5+R9C2H=C2H2+C2H4Z 1.8E12 0 0. !(43,-43)! R11C2H5+R10C2H3V=2C2H4Z 4.8E11 0. 0. !(44,-44)! R11C2H5+R10C2H3V=C2H2+C2H6 4.8E11 0. 0. !(45,-45)! R11C2H5+R11C2H5=C2H4Z+C2H6 1.4E12 0. 0. !(46,-46)! !****** REACTIONS DE C2H6 ******! C2H6+M=C2H4Z+H2+M 2.3E17 0. 67.4E3 !(47,-47)! C2H6+R1H=R11C2H5+H2 1.4E9 1.5 7.4E3 !(48,-48)! C2H6+B6CH2=R4CH3+R11C2H5 1.1E14 0. 0. !(49,-49)! C2H6+R4CH3=R11C2H5+CH4 1.5E-7 6.0 5.8E3 !(50,-50)! C2H6+R9C2H=C2H2+R11C2H5 3.6E12 0. 0. !(51,-51)! C2H6+R10C2H3V=R11C2H5+C2H4Z 6.0E2 3.3 10.5E3 !(52,-52)! !***************************************************************************! !***************************************************************************! !******************************************************! ! REACTIONS DE LA MATRICE O(x)C(y)H(z) x>0 ! !******************************************************! !****** REACTIONS DE B1O ******! B1O+H2=R2OH+R1H 5.1E4 2.67 6.2E3 !(53,-53)! B1O+B4CH=B2CO+R1H 3.9E13 0. 0. !(54,-54)! B1O+B4CH=B3C+R2OH 1.5E13 0. 4.7E3 !(55,-55)! B1O+B6CH2=>B2CO+2R1H 1.5E13 0. 0. !(56) ! B1O+B6CH2=B2CO+H2 1.5E13 0. 0. !(57,-57) ! B1O+B5CH2=>B2CO+2R1H 7.2E13 0. 0. !(58) ! B1O+B5CH2=B2CO+H2 4.8E13 0. 0. !(59,-59)! B1O+R4CH3=HCHO+R1H 8.4E13 0. 0. !(60,-60)! B1O+R4CH3=R7CH3O 8.0E15 -2.12 0.6E3 !(61,-61)! B1O+CH4=R4CH3+R2OH 7.2E8 1.56 8.4E3 !(62,-62)! B1O+R9C2H=B4CH+B2CO 1.0E13 0. 0. !(63,-63)! B1O+C2H2=B5CH2+B2CO 2.17E06 2.1 1.6E3 !(64,-64)! B1O+C2H2=R12CHCOZ+R1H 5.06E06 2.1 1.6E3 !(65,-65)! R2OH+R9C2H=C2H2+B1O 1.8E13 0. 0. !(89,-89)! modif MF B1O+R10C2H3V=R4CH3+B2CO 3.0E13 0. 0. !(66,-66)! B1O+R10C2H3V=CH2COZ+R1H 9.6E13 0. 0. !(67,-67)! B1O+C2H4Z=R4CH3+R5CHO 8.1E6 1.88 0.2E3 !(68,-68)! B1O+C2H4Z=HCHO+B5CH2 4.00E5 1.88 0.2E3 !(69,-69)! B1O+C2H4Z=CH2COZ+H2 6.6E5 1.88 0.2E3 !(70,-70)! B1O+C2H4Z=R13CH2CHO+R1H 4.7E6 1.88 0.2E3 !(71,-71)! B1O+C2H4Z=R2OH+R10C2H3V 1.5E7 1.91 3.7E3 !(72,-72)! B1O+R11C2H5=HCHO+R4CH3 1.1E13 0. 0. !(73,-73)! B1O+R11C2H5=CH3CHO+R1H 5.5e13 0. 0. !(74,-74)! B1O+R11C2H5=C2H4Z+R2OH 3.0E13 0. 0. !(75,-75)! B1O+C2H6=R11C2H5+R2OH 1.0E9 1.5 5.8E3 !(76,-76)! !****** REACTIONS DE R2OH ******! R1H+B1O+M=R2OH+M 1.18E19 -1.0 0.0 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ R1H+R2OH+M=H2O+M 5.53E+22 -2.0 0.0 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/2.55/ CH4/3.0/ C2H6/3.0/ AR/0.15/ ! N2/0.4/ HE/0.35/ R2OH+H2=R1H+H2O 1.0E8 1.6 3.3E3 !(79,-79)! R2OH+B3C=B2CO+R1H 5.0E13 0. 0. !(80,-80)! R2OH+B4CH=R5CHO+R1H 3.0E13 0. 0. !(81,-81)! R2OH+B6CH2=HCHO+R1H 3.0E13 0. 0. !(82,-82)! R2OH+B5CH2=HCHO+R1H 1.8E13 0. 0. !(83,-83)! R2OH+R4CH3=B6CH2+H2O 7.2E13 0. 2.7E3 !(84,-84)! R2OH+R4CH3(+M)=CH3OH(+M) 6.0E13 0. 0. !(85,-85)! LOW /1.4E44 -8.2 0./ TROE /0.82 200. 1438./ R2OH+R4CH3=HCHO+H2 3.2E12 -0.53 10.8E3 !(86,-86)! R2OH+R4CH3=R7CH3O+R1H 5.7E12 -0.23 13.9E3 !(87,-87)! R2OH+CH4=R4CH3+H2O 1.6E7 1.83 2.7E3 !(88,-88)! !R2OH+R9C2H=C2H2+B1O 1.8E13 0. 0. !(89,-89)! R2OH+R9C2H=B5CH2+B2CO 1.8E13 0. 0. !(90,-90)! R2OH+R9C2H=R12CHCOZ+R1H 2.0E13 0. 0. !(91,-91)! R2OH+C2H2=R9C2H+H2O 3.385E+07 2.0 14000.0 !(92,-92)! R2OH+C2H2=CH2COZ+R1H 1.100E+13 0.0 7170.0 !(93,-93)! R2OH+C2H2=R4CH3+B2CO 4.8E-4 4. -2.0E3 !(94,-94)! R2OH+R10C2H3V=C2H2+H2O 3.0E13 0. 0. !(95,-95)! R2OH+R10C2H3V=CH3CHO 3.0E13 0. 0. !(96,-96)! R2OH+C2H4Z=R10C2H3V+H2O 2.0E13 0. 5.9E3 !(97,-97)! R2OH+C2H4Z=R4CH3+HCHO 2.0E12 0. 0.9E3 !(98,-98)! R2OH+R11C2H5=C2H4Z+H2O 2.4E13 0. 0. !(99,-99)! R2OH+R11C2H5=>R4CH3+R1H+HCHO 2.4E13 0. 0. !(100) ! R2OH+C2H6=R11C2H5+H2O 7.2E6 2. 0.9E3 !(101,-101)! R2OH+R2OH=H2O+B1O 1.5E9 1.14 0.1E3 !(102,-102)! !****** REACTIONS DE H2O ******! H2O+B4CH=R6CH2OH 5.7E12 0. -0.8E3 !(103,-103)! H2O+B6CH2=CH3OH 1.8E13 0. 0. !(104,-104)! !REACTIOnS DE B2CO! B2CO+R4CH3(+M)=R14CH3CO(+M) 5.0E11 0. 6.9E3 !(105,-105)! LOW /1.1E14 0. 3.8E3/ TROE /0.5 1.0 1.0E8/ B2CO+B1O+M=CO2+M 1.54E15 0.0 3.0E3 !(106,-106)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ B2CO+R2OH=CO2+R1H 6.3E6 1.5 -0.5E3 !(107,-107)! !REACTIOnS DE R5CHO! R5CHO+M=R1H+B2CO+M 1.9E17 -1. 17.0E3 !(108,-108)! H2/2.0/ B2CO/1.5/ CO2/2.0/ H2O/6.0/ R5CHO+R1H=H2+B2CO 9.0E13 0. 0. !(109,-109)! R5CHO+R1H=B1O+B5CH2 4.0E13 0. 102.5E3 !(110,-110)! R5CHO+B6CH2=R4CH3+B2CO 1.8E13 0. 0. !(111,-111)! R5CHO+B5CH2=R4CH3+B2CO 1.8E13 0. 0. !(112,-112)! R5CHO+R4CH3=CH4+B2CO 1.2E14 0. 0. !(113,-113)! R5CHO+R4CH3=CH3CHO 1.8E13 0. 0. !(114,-114)! R4CH3+HCHO=R5CHO+CH4 7.7E-8 6.1 1.97E3 !(115,-115)! R5CHO+R9C2H=C2H2+B2CO 6.0E13 0. 0. !(116,-116)! R5CHO+R10C2H3V=C2H4Z+B2CO 9.0E13 0. 0. !(117,-117)! R10C2H3V+HCHO=R5CHO+C2H4Z 5.4E3 2.81 5.9E3 !(118,-118)! R5CHO+R11C2H5=C2H6+B2CO 1.2E14 0. 0. !(119,-119)! R11C2H5+HCHO=R5CHO+C2H6 5.57E3 2.81 5.86E3 !(120,-120)! R5CHO+B1O=R1H+CO2 3.0E13 0. 0. !(121,-121)! R5CHO+B1O=R2OH+B2CO 3.0E13 0. 0. !(122,-122)! R5CHO+R2OH=H2O+B2CO 1.1E14 0. 0. !(123,-123)! R5CHO+R5CHO=HCHO+B2CO 3.0E13 0. 0. !(124,-124)! !****** REACTIONS DE HCHO ******! HCHO+M=R5CHO+R1H+M 1.40E36 -5.54 96.8E3 !(125,-125)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ HCHO+M=H2+B2CO+M 3.26E36 -5.54 96.8E3 !(126,-126)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ HCHO+R1H=R5CHO+H2 1.3E8 1.62 2.1E3 !(127,-127)! HCHO+B4CH=R13CH2CHO 9.6E13 0. -0.5E3 !(128,-128)! HCHO+B6CH2=R4CH3+R5CHO 1.2E12 0. 0. !(129,-129)! HCHO+B1O=R5CHO+R2OH 4.1E11 0.57 2.7E3 !(130,-130)! HCHO+R2OH=R5CHO+H2O 7.82E07 1.63 -1.06E3 !MF Vasudevan Int. J. Chem. Kin. 37(2005)98–109 !****** REACTIONS DE R7CH3O ******! R7CH3O+M=HCHO+R1H+M 1.55E14 0.00 13.5E3 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ R7CH3O+R1H=HCHO+H2 1.8E13 0. 0. !(133,-133)! R7CH3O+B6CH2=R4CH3+HCHO 1.8E13 0. 0. !(134,-134)! R7CH3O+B5CH2=R4CH3+HCHO 1.8E13 0. 0. !(135,-135)! R7CH3O+R4CH3=HCHO+CH4 2.4E13 0. 0. !(136,-136)! R7CH3O+CH4=R4CH3+CH3OH 1.6E11 0. 8.8E3 !(137,-137)! R7CH3O+R9C2H=HCHO+C2H2 2.4E13 0. 0. !(138,-138)! R7CH3O+R10C2H3V=HCHO+C2H4Z 2.4E13 0. 0. !(139,-139)! R7CH3O+C2H4Z=HCHO+R11C2H5 1.2E11 0. 6.7E3 !(140,-140)! R7CH3O+R11C2H5=HCHO+C2H6 2.4E13 0. 0. !(141,-141)! R7CH3O+C2H6=R11C2H5+CH3OH 2.4E11 0. 7.0E3 !(142,-142)! R7CH3O+B1O=HCHO+R2OH 1.8E12 0. 0. !(143,-143)! R7CH3O+R2OH=HCHO+H2O 1.8E13 0. 0. !(144,-144)! R7CH3O+B2CO=R4CH3+CO2 1.6E13 0. 11.7E3 !(145,-145)! R7CH3O+R5CHO=CH3OH+B2CO 9.1E13 0. 0. !(146,-146)! R7CH3O+HCHO=CH3OH+R5CHO 1.0E11 0. 3.0E3 !(147,-147)! R7CH3O+R7CH3O=CH3OH+HCHO 6.0E13 0. 0. !(148,-148)! !****** REACTIONS DE R6CH2OH ******! R6CH2OH+M=HCHO+R1H+M 1.26E16 0.00 30.0E3 !(149,-149)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ R6CH2OH+R1H=R4CH3+R2OH 9.6E13 0. 0. !(150,-150)! R6CH2OH+R1H=HCHO+H2 6.0E12 0. 0. !(151,-151)! R6CH2OH+H2=CH3OH+R1H 6.7E5 2. 13.4E3 !(152,-152)! R6CH2OH+B6CH2=CH3CHO+R1H 1.8E13 0. 0. !(153,-153)! R6CH2OH+B5CH2=C2H4Z+R2OH 2.4E13 0. 0. !(154,-154)! R6CH2OH+B5CH2=R4CH3+HCHO 1.2E12 0. 0. !(155,-155)! R6CH2OH+R4CH3=C2H5OH 1.2E13 0. 0. !(156,-156)! R6CH2OH+R4CH3=CH4+HCHO 2.4E12 0. 0. !(157,-157)! R6CH2OH+CH4=CH3OH+R4CH3 21.7 3.1 16.2E3 !(158,-158)! R6CH2OH+R9C2H=C2H2+HCHO 4.8E13 0. 0. !(159,-159)! !la constante de vitesse du processus 159 est globalisee! !R6CH2OH+R9C2H=C3H3+R2OH 1.2E13 0. 0. !(159a,-159a)! !R6CH2OH+R9C2H=C2H2+HCHO 3.6E13 0. 0. !(159b,-159b)! R6CH2OH+C2H2=R10C2H3V+HCHO 7.2E11 0. 9.0E3 !(160,-160)! R6CH2OH+R10C2H3V=C2H4Z+HCHO 4.2E13 0. 0. !(161,-161)! !La constante de vitesse du processus 161 est globalisee! R6CH2OH+R11C2H5=C2H4Z+CH3OH 2.4E12 0. 0. !(162,-162)! R6CH2OH+R11C2H5=C2H6+HCHO 2.4E12 0. 0. !(163,-163)! R6CH2OH+C2H6=CH3OH+R11C2H5 199. 3. 14.0E3 !(164,-164)! R6CH2OH+B1O=HCHO+R2OH 4.2E13 0. 0. !(165,-165)! R6CH2OH+R2OH=H2O+HCHO 2.4E13 0. 0. !(166,-166)! !attention (167) metatheses dans les reactions de CH3OH! !R6CH2OH+H2O=CH3OH+R2OH 1.6E14 0. 26.3E3 !(167,-167)! R6CH2OH+R5CHO=CH3OH+B2CO 1.2E14 0. 0. !(168,-168)! R6CH2OH+R5CHO=HCHO+HCHO 1.8E14 0. 0. !(169,-169)! R6CH2OH+HCHO=CH3OH+R5CHO 5.5E3 2.8 5.9E3 !(170,-170)! R6CH2OH+R7CH3O=CH3OH+HCHO 2.4E13 0. 0. !(171,-171)! R6CH2OH+R6CH2OH=CH3OH+HCHO 1.4E13 0. 0. !(172,-172)! !la constante de vitesse du processus 172 est globalisee! !R6CH2OH+R6CH2OH=CH3OH+HCHO 4.8E12 0. 0. !(172a,-172a)! !R6CH2OH+R6CH2OH=HOCH2CH2OH 9.6E12 0. 0. !(172b,-172b)! !****** REACTIONS DE CH3OH ******! CH3OH+R1H=R4CH3+H2O 2.0E14 0. 5.3E3 !(173,-173)! CH3OH+R1H=R7CH3O+H2 4.2E6 2.1 4.9E3 !(174,-174)! CH3OH+B6CH2=R6CH2OH+R4CH3 1.5E12 0. 0. !(175,-175)! CH3OH+B5CH2=R4CH3+R6CH2OH 31.9 3.2 7.2E3 !(176,-176)! CH3OH+B5CH2=R4CH3+R7CH3O 14.4 3.1 6.9E3 !(177,-177)! CH3OH+R9C2H=C2H2+R6CH2OH 6.0E12 0. 0. !(178,-178)! CH3OH+R9C2H=C2H2+R7CH3O 1.2E12 0. 0. !(179,-179)! CH3OH+R10C2H3V=C2H4Z+R6CH2OH 31.9 3.2 7.2E3 !(180,-180)! CH3OH+R10C2H3V=C2H4Z+R7CH3O 14.4 3.1 6.9E3 !(181,-181)! CH3OH+B1O=R6CH2OH+R2OH 3.4E13 0. 5.5E3 !(182,-182)! CH3OH+B1O=R7CH3O+R2OH 1.0E13 0. 4.7E3 !(183,-183)! !modification des metatheses avec OH! !CH3OH+R2OH=R7CH3O+H2O 1.0E13 0. 1.7E3 !(184,-184)! CH3OH+R2OH=R6CH2OH+H2O 3.1E06 2. -3.4E2 !(184a,-184a)85%! CH3OH+R2OH=R7CH3O+H2O 5.4E05 2. -3.4E2 !(184b,-184b)15%! CH3OH+R7CH3O=CH3OH+R6CH2OH 3.0E11 0. 4.1E3 !(185,-185)! !****** REACTIONS DE R12CHCOD ******! R12CHCOZ+M=B4CH+B2CO+M 6.0E15 0. 58.8E3 !(186,-186)! R12CHCOZ+R1H=B5CH2+B2CO 1.5E14 0. 0. !(187a,-187a)! R12CHCOZ+R1H=B6CH2+B2CO 1.3E14 0. 0. !(187b,-187b)! R12CHCOZ+B5CH2=R9C2H+HCHO 1.0E13 0. 2.0E3 !(188,-188)! R12CHCOZ+B5CH2=R10C2H3V+B2CO 3.0E13 0. 0. !(189,-189)! R12CHCOZ+B1O=>B2CO+B2CO+R1H 9.6E13 0. 0. !(190)! R12CHCOZ+R2OH=>R5CHO+B2CO+R1H 1.0E13 0. 0. !(191)! !****** REACTIONS DE CH2COD ******! CH2COZ+M=B6CH2+B2CO+M 6.57E15 0.0 57.6E3 !(192,-192)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ CH2COZ+M=R12CHCOZ+R1H+M 2.7E17 0. 87.0E3 !(193,-193)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ CH2COZ+R1H=R4CH3+B2CO 1.8E13 0. 3.4E3 !(194,-194)! CH2COZ+R1H=R12CHCOZ+H2 5.0E13 0. 8.0E3 !(195,-195)! CH2COZ+B5CH2=C2H4Z+B2CO 1.3E14 0. 0. !(196,-196)! CH2COZ+B1O=B5CH2+CO2 1.8E12 0. 1.3E3 !(197,-197)! CH2COZ+B1O=R12CHCOZ+R2OH 1.0E13 0. 8.0E3 !(198,-198)! CH2COZ+R2OH=R12CHCOZ+H2O 7.5E12 0. 2.0E3 !(199,-199)! !CH2COZ+R2OH=R5CHO+HCHO 2.8E13 0. 0. !(200,-200)! CH2COZ+R2OH=R4CH3+CO2 2.52E12 0. 0. !(200a,-200a)! CH2COZ+R2OH=R6CH2OH+B2CO 4.68E12 0. 0. !(200b,-200b)! !****** REACTIONS DE R14CH3CO ******! R14CH3CO+R1H=R4CH3+R5CHO 9.6E13 0. 0. !(201,-201)! R14CH3CO+B6CH2=R4CH3+CH2COZ 1.8E13 0. 0. !(202,-202)! R14CH3CO+B5CH2=R4CH3+CH2COZ 1.8E13 0. 0. !(203,-203)! R14CH3CO+B1O=R4CH3+CO2 9.6E12 0. 0. !(204,-204)! R14CH3CO+R2OH=CH2COZ+H2O 1.2E13 0. 0. !(205,-205)! R14CH3CO+R2OH=>R4CH3+B2CO+R2OH 3.0E13 0. 0. !(206)! R14CH3CO+R5CHO=CH3CHO+B2CO 9.0E12 0. 0. !(207,-207)! R14CH3CO+HCHO=CH3CHO+R5CHO 1.8E11 0. 12.9E3 !(208,-208)! R14CH3CO+R7CH3O=CH3OH+CH2COZ 6.0E12 0. 0. !(209,-209)! R14CH3CO+R7CH3O=HCHO+CH3CHO 6.0E12 0. 0. !(210,-210)! R14CH3CO+CH3OH=CH3CHO+R6CH2OH 4.85E3 3. 12.3E3 !(211,-211)! R14CH3CO+R14CH3CO=CH2COZ+CH3CHO 1.2E13 0. 0. !(212,-212)! !****** REACTIONS DE R13CH2CHO ******! R13CH2CHO=R14CH3CO 1.0E13 0. 47.0E3 !(213,-213)! R13CH2CHO=R1H+CH2COZ 1.6E13 0. 35.0E3 !(214,-214)! !****** REACTIONS DE CH3CHO ******! CH3CHO+R1H=H2+R14CH3CO 4.0E13 0. 4.2E3 !(215,-215)! CH3CHO+R4CH3=R14CH3CO+CH4 2.0E-6 5.6 2.5E3 !(216,-216)! CH3CHO+R10C2H3V=C2H4Z+R14CH3CO 8.1E10 0. 3.7E3 !(217,-217)! CH3CHO+R11C2H5=C2H6+R14CH3CO 1.3E12 0. 8.5E3 !(218,-218)! CH3CHO+B1O=R14CH3CO+R2OH 1.4E13 0. 2.3E3 !(219,-219)! CH3CHO+R2OH=R14CH3CO+H2O 4.2E12 0. 0.5E3 !(220,-220)! CH3CHO+R7CH3O=R14CH3CO+CH3OH 2.4E11 0. 1.8E3 !(221,-221)! CH3CHO+R13CH2CHO=CH3CHO+R14CH3CO 2.5E7 0. 0. !(222,-222)! !****** REACTIONS DE C2H4O# ******! C2H4O#3=CH4+B2CO 1.2E13 0. 57.2E3 !(223,-223)! C2H4O#3=CH3CHO 7.3E13 0. 57.2E3 !(224,-224)! C2H4O#3=R4CH3+R5CHO 3.6E13 0. 57.2E3 !(225,-225)! C2H4O#3+R1H=H2+R13CH2CHO 2.0E13 0. 8.3E3 !(226,-226)! C2H4O#3+R1H=H2O+R10C2H3V 5.0E9 0. 5.0E3 !(227,-227)! C2H4O#3+R1H=C2H4Z+R2OH 9.5E10 0. 5.0E3 !(228,-228)! C2H4O#3+R4CH3=CH4+R13CH2CHO 1.1E12 0. 11.8E3 !(229,-229)! C2H4O#3+R4CH3=R11C2H5+HCHO 1.4E11 0. 7.6E3 !(230,-230)! C2H4O#3+R4CH3=C2H4Z+R7CH3O 1.5E10 0. 7.6E3 !(231,-231)! C2H4O#3+R9C2H=C2H2+R13CH2CHO 1.2E12 0. 9.8E3 !(232,-232)! C2H4O#3+R10C2H3V=C2H4Z+R13CH2CHO 2.0E12 0. 9.3E3 !(233,-233)! C2H4O#3+R11C2H5=C2H6+R13CH2CHO 6.8E11 0. 11.4E3 !(234,-234)! C2H4O#3+B1O=R2OH+R13CH2CHO 1.9E12 0. 5.2E3 !(235,-235)! C2H4O#3+R2OH=H2O+R13CH2CHO 1.8E13 0. 3.6E3 !(236,-236)! C2H4O#3+R5CHO=HCHO+R13CH2CHO 3.7E12 0. 15.8E3 !(237,-237)! C2H4O#3+R7CH3O=CH3OH+R13CH2CHO 1.3E12 0. 5.8E3 !(238,-238)! C2H4O#3+R6CH2OH=CH3OH+R13CH2CHO 8.4E11 0. 13.4E3 !(239,-239)! C2H4O#3+R14CH3CO=CH3CHO+R13CH2CHO 4.0E12 0. 17.5E3 !(240,-240)! C2H4O#3+R13CH2CHO=CH3CHO+R13CH2CHO 6.8E11 0. 15.4E3 !(241,-241)! !* assuming that C2H3O decompose rapidly to R13CH2CHO! !****** REACTIONS DE R15C2H5O ******! R15C2H5O=HCHO+R4CH3 8.0E13 0. 21.5E3 !(242,-242)! R15C2H5O=CH3CHO+R1H 2.0E14 0. 23.3E3 !(243,-243)! !****** REACTIONS DE C2H5OH ******! !Sous-mec repris de Marinov, IJCK 1999 C2H5OH(+M)=R11C2H5+R2OH(+M) 1.2E+23 -1.54 96.0E3 !! C2H5OH+B1O=R2OH+R15C2H5O 1.6E+07 2.0 4.45E+3 !! C2H5OH+R2OH=H2O+R15C2H5O 7.5E+11 0.3 1.6E+3 !! C2H5OH+R3OOH=H2O2+R15C2H5O 2.5E+12 0. 24.0E+3 !! C2H5OH+R4CH3=CH4+R15C2H5O 1.4E+02 2.99 7.65E+3 !! C2H5OH+R1H=H2+R2OH+C2H4Z 1.2E+07 1.8 5.1E+3 !! C2H5OH+B1O=R2OH+R2OH+C2H4Z 9.4E+07 1.7 5.46E+3 !! C2H5OH+R2OH=H2O+R2OH+C2H4Z 1.7E+11 0.27 0.6E+3 !! C2H5OH+R3OOH=H2O2+R2OH+C2H4Z 1.2E+04 2.55 15.7E+3 !! C2H5OH+R4CH3=CH4+R2OH+C2H4Z 2.2E+02 3.18 9.6E+3 !! C2H5OH+R1H=H2+CH3CHO+R1H 2.6E+07 1.65 2.8E+3 !! C2H5OH+B1O=R2OH+CH3CHO+R1H 1.9E+07 1.85 1.82E+3 !! C2H5OH+R2OH=H2O+CH3CHO+R1H 4.6E+11 0.15 0. !! C2H5OH+R3OOH=H2O2+CH3CHO+R1H 8.2E+03 2.55 10.7E+3 !! C2H5OH+R4CH3=CH4+CH3CHO+R1H 7.3E+02 2.99 7.9E+3 !! !****** REACTIONS DE O2 ******! B1O+B1O+M=O2+M 5.40E13 0. -1.79E3 !(244,-244)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ O2+R1H=R2OH+B1O 9.8E13 0. 14.8E3 !(245,-245)! !O2+R1H+M=R3OOH+M 2.10E18 -0.8 0.00 !(246,-246)! ! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/0.0/ CH4/3.0/ C2H6/3.0/ AR/0.29/ ! N2/0.4/ HE/0.35/ !O2+R1H+H2O=R3OOH+H2O 6.90E15 0.0 -2.10E3 !(246,-246bis)! O2+R1H(+M)=R3OOH(+M) 4.52E13 0. 0. !(246,-246)! LOW /1.8E18 -0.8 0.00/ !k0 BAULCH94! TROE /0.5 1.0 1.0E8/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/0.0/ CH4/3.0/ C2H6/3.0/ AR/0.29/ ! N2/0.4/ HE/0.35/ !O2+R1H(+H2O)=R3OOH(+H2O) 1.63E14 0. 761. !(246b,-246b)! O2+R1H(+H2O)=R3OOH(+H2O) 4.52E13 0. 0. !(246b,-246b)! LOW /6.9E15 0.0 -2080/ TROE /0.45 1.0 1.0E8/ O2+B3C=B2CO+B1O 1.2E14 0. 0. !(247,-247)! O2+B4CH=R5CHO+B1O 3.3E13 0. 0. !(248,-248)! O2+B4CH=B2CO+R2OH 3.2E13 0. 0. !(249,-249)! O2+B6CH2=>B2CO+R2OH+R1H 3.1E12 0. 0. !(250)! O2+B5CH2=R5CHO+R2OH 4.3E10 0. -0.5E3 !(251,-251)! O2+B5CH2=CO2+H2 6.9E11 0. 0.5E3 !(252,-252)! O2+B5CH2=>CO2+R1H+R1H 1.6E12 0. 1.0E3 !(253)! O2+B5CH2=B2CO+H2O 1.9E10 0. -1.0E3 !(254,-254)! O2+B5CH2=>B2CO+R2OH+R1H 8.6E10 0. -0.5E3 !(255)! O2+B5CH2=HCHO+B1O 1.0E14 0. 4.5E3 !(256,-256)! O2+R4CH3(+M)=R8CH3OO(+M) 7.8E8 1.2 0. !(257,-257)! LOW /5.6E25 -3.3 0./ TROE /0.36 1.0 1.0E8/ O2+R4CH3=R7CH3O+B1O 1.3E14 0. 31.3E3 !(258,-258)! !O2+R4CH3=R7CH3O+B1O 1.6E13 0. 31.4E3 !(258,-258)! O2+R4CH3=HCHO+R2OH 3.0E30 -4.69 36.6E3 !(259,-259)! O2+CH4=R4CH3+R3OOH 4.0E13 0. 56.7E3 !(260,-260)! O2+R9C2H=B2CO+R5CHO 3.8E13 -0.16 0. !(261,-261)! O2+R9C2H=R12CHCOZ+B1O 9.0E12 -0.16 0. !(262,-262)! O2+C2H2=R9C2H+R3OOH 1.2E13 0. 74.5E3 !(263,-263)! !O2+C2H2=R12CHCOZ+R2OH 2.0E8 1.5 30.1E3 !(264,-264)! O2+C2H2=R5CHO+R5CHO 7.0E7 1.8 30.6E3 !(264,-264)! !O2+R10C2H3V=C2H2+R3OOH 1.2E11 0. 0. !(265,-265)! !O2+R10C2H3V=C2H2+R3OOH 1.6E14 -0.83 2.5E3 !(265,-265)! !at 760 Torr !O2+R10C2H3V=HCHO+R5CHO 8.6E21 -2.97 3.3E3 !(266a,-266a)! !O2+R10C2H3V=B1O+R13CH2CHO 1.2E13 -0.12 1.7E3 !(266b,-266b)! !at 20-90 Torr !O2+R10C2H3V=HCHO+R5CHO 1.6E21 -2.78 2.5E3 !(266a,-266a)! !O2+R10C2H3V=B1O+R13CH2CHO 2.5E12 0.057 0.9E3 !(266b,-266b)! O2+R10C2H3V=C2H2+R3OOH 1.34E6 1.61 -0.4E3 !(265,-265)! O2+R10C2H3V=HCHO+R5CHO 4.5E16 -1.39 1.0E3 !(266a,-266a)! O2+R10C2H3V=B1O+R13CH2CHO 3.3E11 -0.29 10. !(266b,-266b)! O2+C2H4Z=R10C2H3V+R3OOH 4.2E13 0. 57.4E3 !(267,-267)! O2+R11C2H5=R17C2H5OO 2.2E10 0.77 -0.6E3 !(268,-268)! O2+R11C2H5=C2H4Z+R3OOH 8.4E11 0. 3.9E3 !(269,-269)! O2+R11C2H5=R15C2H5O+B1O 1.2E13 -0.2 27.9E3 !(270,-270)! O2+R11C2H5=CH3CHO+R2OH 6.0E10 0. 6.9E3 !(271,-271)! O2+C2H6=R11C2H5+R3OOH 6.0E13 0. 51.7E3 !(272,-272)! O2+R2OH=R3OOH+B1O 2.2E13 0. 52.5E3 !(273,-273)! O2+B2CO=CO2+B1O 2.5E12 0. 47.7E3 !(274,-274)! !O2+R5CHO=B2CO+R3OOH 5.1E13 0. 1.7E3 !(275,-275)! O2+R5CHO=B2CO+R3OOH 7.6E12 0. 0.41E3 !(275,-275)! O2+HCHO=R5CHO+R3OOH 2.0E13 0. 38.8E3 !(276,-276)! O2+R6CH2OH=HCHO+R3OOH 1.2E12 0. 0. !(278,-278)! O2+CH3OH=R6CH2OH+R3OOH 2.0E13 0. 44.9E3 !(279,-279)! O2+R12CHCOZ=>B2CO+B2CO+R2OH 1.5E12 0. 2.5E3 !(280) ! !O2+CH2COZ=HCHO+CO2 1.0E8 0. 0. !(281,-281)!bizarre O2+R14CH3CO=R18CH3COOO 2.4E12 0. 0. !(282,-282)! O2+R13CH2CHO=>HCHO+R2OH+B2CO 5.9E9 0. -1.4E3 !(283) ! O2+R13CH2CHO=CH2COZ+R3OOH 1.0E10 0. -1.4E3 !(284,-284)! O2+CH3CHO=R14CH3CO+R3OOH 5.0E13 0. 36.4E3 !(285,-285)! ! ajout demande par Laetitia le 25 Avril 95 O2+CH3CHO=R13CH2CHO+R3OOH 1.0E13 0.5 46.0E3 !(285',-285)! O2+C2H4O#3=R3OOH+R13CH2CHO 5.0E13 0. 48.0E3 !(286,-286)! O2+R15C2H5O=CH3CHO+R3OOH 6.0E10 0. 1.7E3 !(287,-287)! !****** REACTIONS DE R3OOH ******! R3OOH+R1H=H2+O2 4.3E13 0. 1.4E3 !(288,-288)! R3OOH+R1H=2R2OH 1.7E14 0. 0.9E3 !(289,-289)! R3OOH+R1H=H2O+B1O 3.0E13 0. 1.7E3 !(290,-290)! R3OOH+B6CH2=HCHO+R2OH 3.0E13 0. 0. !(291,-291)! R3OOH+B5CH2=HCHO+R2OH 1.8E13 0. 0. !(292,-292)! R3OOH+R4CH3=R7CH3O+R2OH 1.8E13 0. 0. !(293,-293)! !R3OOH+R4CH3=R7CH3O+R2OH 4.0E13 0. 5.0E3 !(293,-293) R3OOH+CH4=R4CH3+H2O2 9.0E12 0. 24.6E3 !(294,-294)! R3OOH+R9C2H=R12CHCOZ+R2OH 1.8E13 0. 0. !(295,-295)! R3OOH+C2H2=CH2COZ+R2OH 6.0E9 0. 8.0E3 !(296,-296)! !incertitude au moins un facteur 10 R3OOH+R10C2H3V=>R2OH+R4CH3+B2CO 3.0E13 0. 0. !(297) ! R3OOH+C2H4Z=CH3CHO+R2OH 6.0E9 0. 7.9E3 !(298,-298)! R3OOH+C2H4Z=C2H4O#3+R2OH 2.2E12 0. 17.2E3 !(299,-299)! R3OOH+R11C2H5=>R4CH3+HCHO+R2OH 2.4E13 0. 0. !(300) ! R3OOH+R11C2H5=C2H4Z+H2O2 3.0E11 0. 0. !(301,-301)! R3OOH+C2H6=R11C2H5+H2O2 1.3E13 0. 20.4E3 !(302,-302)! R3OOH+R2OH=H2O+O2 2.9E13 0. -0.5E3 !(303,-303)! R3OOH+B2CO=CO2+R2OH 1.57E05 2.18 17.9E3 !MF Wang, J. Phys. Chem. A 111(2007)4031 - 4042 R3OOH+R5CHO=>R2OH+R1H+CO2 3.0E13 0. 0. !(305) ! R3OOH+HCHO=R5CHO+H2O2 3.0E12 0. 13.0E3 !(306,-306)! R3OOH+R7CH3O=HCHO+H2O2 3.0E11 0. 0. !(307,-307)! R3OOH+R6CH2OH=HCHO+H2O2 1.2E13 0. 0. !(308,-308)! R3OOH+CH3OH=R6CH2OH+H2O2 9.6E10 0. 12.6E3 !(309,-309)! R3OOH+R14CH3CO=>R4CH3+CO2+R2OH 3.0E13 0. 0. !(310)! R3OOH+CH3CHO=R14CH3CO+H2O2 1.0E12 0. 10.0E3 !(311,-311)! R3OOH+C2H4O#3=H2O2+R13CH2CHO 1.6E12 0. 15.0E3 !(312,-312) R3OOH+R3OOH=H2O2+O2 1.3E11 0. -1.63E3 !(313,-313)! DUPLICATE R3OOH+R3OOH=H2O2+O2 4.2E14 0. 11.98E3 !(313,-313)! DUPLICATE !****** REACTIONS DE H2O2 ******! !R2OH+R2OH(+ M)=>H2O2 (+ M) 7.23E13 -0.37 0.00 ! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ !! N2/0.4/ HE/0.35/ ! LOW /5.53E19 -0.76 0.00 / ! TROE /0.5 1 1.E8/ !H2O2(+M)=>R2OH+R2OH(+M) 3.00E14 0.00 48.5E3 ! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ !! N2/0.4/ HE/0.35/ ! LOW /3.0E17 0.0 45.5E3/ ! TROE /0.5 1 1.E8/ ! MF Troe, Comb.Flam. 158(2011)594-601 H2O2(+M)=R2OH+R2OH(+M) 1.99E12 0.9 4.8749E4 !! HE/0.44/ AR/0.68/ O2/0.79/ N2/1.00/ CO2/1.06/ H2O/5.1/ H2O2/5.2/ LOW /3.65e24 -2.3 4.8749E4/ TROE /0.43 1 1.E8/ H2O2+R1H=H2+R3OOH 1.7E12 0. 3.7E3 !(315,-315)! H2O2+R1H=H2O+R2OH 1.0E13 0. 3.6E3 !(316,-316)! H2O2+B6CH2=R7CH3O+R2OH 3.0E13 0. 0. !(317,-317)! H2O2+R10C2H3V=C2H4Z+R3OOH 1.2E10 0. -0.6E3 !(318,-318)! H2O2+B1O=R2OH+R3OOH 6.6E11 0. 4.0E3 !(319,-319)! H2O2+R2OH=H2O+R3OOH 7.8E12 0. 1.3E3 !(320,-320)! !****** REACTIONS DE CO2 ******! CO2+B5CH2=HCHO+B2CO 2.3E10 0. 0. !(321,-321)! !****** REACTIONS DE R8CH3OO ******! R8CH3OO=HCHO+R2OH 1.5E13 0. 47.0E3 !(322,-322)! R8CH3OO+R1H=R7CH3O+R2OH 9.6E13 0. 0. !(323,-323)! R8CH3OO+H2=CH3OOH+R1H 3.0E13 0. 26.0E3 !(324,-324)! R8CH3OO+B6CH2=HCHO+R7CH3O 1.8E13 0. 0. !(325,-325)! R8CH3OO+B5CH2=HCHO+R7CH3O 1.8E13 0. 0. !(326,-326)! R8CH3OO+R4CH3=R7CH3O+R7CH3O 5.0E12 0. -1.4E3 !(327,-327)! R8CH3OO+CH4=CH3OOH+R4CH3 1.8E11 0. 18.5E3 !(328,-328)! R8CH3OO+R9C2H=R7CH3O+R12CHCOZ 2.4E13 0. 0. !(329,-329)! !R8CH3OO+C2H2=CH3OOH+R9C2H 5.6E11 0. 24.5E3 !(330,-330)! MF car i<<0 R8CH3OO+R10C2H3V=R7CH3O+R13CH2CHO 2.4E13 0. 0. !(331,-331)! !* assuming that C2H3O decompose rapidly to R13CH2CHO! R8CH3OO+C2H4Z=R7CH3O+C2H4O#3 1.1E15 0. 20.0E3 !(332,-332)! R8CH3OO+C2H4Z=CH3OOH+R10C2H3V 3.9E12 0. 24.5E3 !(333,-333)! R8CH3OO+R11C2H5=R7CH3O+R15C2H5O 2.4E13 0. 0. !(334,-334)! R8CH3OO+C2H6=CH3OOH+R11C2H5 2.9E11 0. 14.9E3 !(335,-335)! R8CH3OO+B1O=R7CH3O+O2 3.6E13 0. 0. !(336,-336)! R8CH3OO+R2OH=CH3OH+O2 6.0E13 0. 0. !(337,-337)! R8CH3OO+R2OH=R7CH3O+R3OOH 3.0E12 0. 0. !(338,-338)! R8CH3OO+B2CO=R7CH3O+CO2 1.0E14 0. 24.0E3 !(339,-339)! R8CH3OO+R5CHO=>R7CH3O+R1H+CO2 3.0E13 0. 0. !(340) ! R8CH3OO+HCHO=CH3OOH+R5CHO 1.0E12 0. 12.1E3 !(341,-341)! R8CH3OO+R7CH3O=HCHO+CH3OOH 3.0E11 0. 0. !(342,-342)! R8CH3OO+R6CH2OH=>R7CH3O+R2OH+HCHO 1.2E13 0. 0. !(343)! R8CH3OO+CH3OH=CH3OOH+R6CH2OH 1.8E12 0. 13.7E3 !(344,-344)! R8CH3OO+CH3OH=CH3OOH+R7CH3O 2.8E11 0. 18.8E3 !(345,-345)! R8CH3OO+CH2COZ=CH3OOH+R12CHCOZ 1.7E12 0. 27.0E3 !(346,-346)! R8CH3OO+R14CH3CO=R4CH3+CO2+R7CH3O 2.4E13 0. 0. !(347,-347)! R8CH3OO+CH3CHO=CH3OOH+R14CH3CO 1.0E12 0. 12.1E3 !(348,-348)! R8CH3OO+CH3CHO=CH3OOH+R13CH2CHO 1.7E12 0. 19.2E3 !(349,-349)! R8CH3OO+C2H4O#3=CH3OOH+R13CH2CHO 2.2E12 0. 16.0E3 !(350,-350)! R8CH3OO+R3OOH=CH3OOH+O2 2.5E11 0. -1.6E3 !(351,-351)! R8CH3OO+R3OOH=>O2+HCHO+H2O 5.0E10 0. 0. !(352)! R8CH3OO+H2O2=CH3OOH+R3OOH 2.4E12 0. 9.9E3 !(353,-353)! R8CH3OO+R8CH3OO=CH3OH+HCHO+O2 2.5E10 0. -0.8E3 !(354,-354)! R8CH3OO+R8CH3OO=R7CH3O+R7CH3O+O2 2.5E10 0. -0.8E3 !(355,-355)! !****** REACTIOnS DE CH3OOH ******! CH3OOH=R7CH3O+R2OH 6.0E14 0. 42.3E3 !(356,-356)! CH3OOH+B1O=R8CH3OO+R2OH 2.0E13 0. 4.8E3 !(357,-357)! CH3OOH+R2OH=H2O+R8CH3OO 1.8E12 0. -0.37E3 !(358,-358)! CH3OOH+R7CH3O=>CH3OH+R2OH+HCHO 1.5E11 0. 6.5E3 !(359)! !****** REACTIOnS DE R17C2H5OO ******! R17C2H5OO=R16C2H4OOH 4.2E12 0. 36.9E3 !(360,-360)! R17C2H5OO+H2=C2H5OOH+R1H 7.9E12 0. 21.0E3 !(361,-361)! R17C2H5OO+R4CH3=R15C2H5O+R7CH3O 2.0E12 0. -1.2E3 !(362,-362)! R17C2H5OO+CH4=C2H5OOH+R4CH3 3.9E12 0. 24.0E3 !(363,-363)! R17C2H5OO+C2H2=C2H5OOH+R9C2H 5.6E11 0. 24.4E3 !(364,-364)! R17C2H5OO+C2H4Z=C2H5OOH+R10C2H3V 3.9E12 0. 24.4E3 !(365,-365)! R17C2H5OO+C2H4Z=R15C2H5O+C2H4O#3 2.3E16 0. 21.9E3 !(366,-366)! R17C2H5OO+C2H6=C2H5OOH+R11C2H5 5.1E12 0. 19.5E3 !(367,-367)! R17C2H5OO+H2O=C2H5OOH+R2OH 5.6E12 0. 30.6E3 !(368,-368)! R17C2H5OO+B2CO=CO2+R15C2H5O 1.0E14 0. 24.0E3 !(369,-369)! R17C2H5OO+HCHO=C2H5OOH+R5CHO 4.5E12 0. 14.4E3 !(370,-370)! R17C2H5OO+CH3OH=C2H5OOH+R7CH3O 2.8E11 0. 18.4E3 !(371,-371)! R17C2H5OO+CH3OH=C2H5OOH+R6CH2OH 2.8E12 0. 19.5E3 !(372,-372)! R17C2H5OO+CH2COZ=C2H5OOH+R12CHCOZ 1.7E12 0. 24.4E3 !(373,-373)! R17C2H5OO+CH3CHO=C2H5OOH+R14CH3CO 3.9E12 0. 14.4E3 !(374,-374)! R17C2H5OO+CH3CHO=C2H5OOH+R13CH2CHO 1.7E12 0. 19.5E3 !(375,-375)! R17C2H5OO+C2H4O#3=C2H5OOH+R13CH2CHO 2.2E12 0. 16.3E3 !(376,-376)! R17C2H5OO+R3OOH=O2+C2H5OOH 3.9E11 0. -1.3E3 !(377,-377)! !Rate constant measured between 240 and 380K! R17C2H5OO+H2O2=C2H5OOH+R3OOH 4.5E11 0. 10.8E3 !(378,-378)! R17C2H5OO+R8CH3OO=>R15C2H5O+R7CH3O+O2 2.0E11 0. 0. !(379)! R17C2H5OO+CH3OOH=C2H5OOH+R8CH3OO 1.1E12 0. 16.3E3 !(380,-380)! R17C2H5OO+R17C2H5OO=2R15C2H5O+O2 4.1E10 0. 0.2E3 !(381,-381)! R17C2H5OO+R17C2H5OO=C2H5OH+CH3CHO+O2 1.8E10 0. 0.2E3 !(382,-382)! !****** REACTIONS DE R16C2H4OOH ******! R16C2H4OOH=C2H4O#3+R2OH 1.5E11 0. 20.0E3 !(383,-383)! R16C2H4OOH=R6CH2OH+HCHO 2.5E13 0. 27.5E3 !(384,-384)! R16C2H4OOH=C2H4Z+R3OOH 2.0E13 0. 23.5E3 !(385,-385)! !****** REACTIONS DE C2H5OOH ******! C2H5OOH=R15C2H5O+R2OH 4.0E15 0. 42.9E3 !(386,-386)! C2H5OOH+R1H=>CH3CHO+R2OH+H2 3.2E13 0. 7.7E3 !(387)! C2H5OOH+R4CH3=>CH3CHO+R2OH+CH4 5.7E11 0. 8.7E3 !(388)! C2H5OOH+R9C2H=>CH3CHO+R2OH+C2H2 6.0E11 0. 9.2E3 !(389)! C2H5OOH+R10C2H3V=>CH3CHO+R2OH+C2H4Z 1.0E12 0. 8.7E3 !(390)! C2H5OOH+R11C2H5=>CH3CHO+R2OH+C2H6 3.4E11 0. 11.4E3 !(391)! C2H5OOH+R2OH=>CH3CHO+R2OH+H2O 5.9E12 0. 0.9E3 !(392)! C2H5OOH+R5CHO=>CH3CHO+R2OH+HCHO 1.8E12 0. 16.7E3 !(393)! C2H5OOH+R7CH3O=>CH3CHO+R2OH+CH3OH 6.3E11 0. 5.5E3 !(394)! C2H5OOH+R6CH2OH=>CH3CHO+R2OH+CH3OH 4.2E11 0. 13.6E3 !(395)! C2H5OOH+R14CH3CO=>2CH3CHO+R2OH 2.0E12 0. 18.5E3 !(396)! C2H5OOH+R13CH2CHO=>2CH3CHO+R2OH 3.4E11 0. 15.7E3 !(397)! C2H5OOH+R3OOH=>CH3CHO+R2OH+H2O2 8.0E11 0. 16.2E3 !(398)! C2H5OOH+R8CH3OO=>CH3CHO+R2OH+CH3OOH 1.1E12 0. 16.7E3 !(399)! C2H5OOH+R17C2H5OO=>CH3CHO+R2OH+C2H5OOH 1.1E12 0. 16.7E3 !(400)! !****** REACTIONS DE R18CH3COOO ****** ! R18CH3COOO+C2H4O#3=CH3COOOH+R13CH2CHO 1.0E12 0. 9.3E3 !(401,-402)! R18CH3COOO+R3OOH=CH3COOOH+O2 5.5E10 0. -2.6E3 !(402,-402)! R18CH3COOO+C2H5OOH=CH3COOOH+R17C2H5OO 5.0E11 0. 9.2E3 !(403,-403)! R18CH3COOO+C2H5OOH=>CH3CHO+R2OH+CH3COOOH 5.0E11 0. 9.2E3 !(404)! R18CH3COOO+R18CH3COOO=>2R4CH3+O2+2CO2 1.7E12 0. -1.0E3 !(405)! !****** REACTIONS DE CH3COOOH ******! CH3COOOH=>R4CH3+CO2+R2OH 1.0E16 0. 40.0E3 !(406)! !******************************************************** !******************************************************** !******************************************************** ! ! REACTIONS PRODUISANT DES C2+ RADICALAIRES ! !******************************************************** ! !MF car R20 n'intervient qu'ici !R11C2H5+C2H4Z=>R20C4H9 1.1E11 0. 7.3E3 !(408)! !******************************************************** ! ! REACTIONS PRODUISANT DES C2+ MOLECULAIRES ! !******************************************************** ! !****** REACTIONS DE R9C2H ******! !R9C2H+R9C2H=>C4H2 1.8E13 0. 0. !(24,-24)! !****** REACTIOnS DE C2H2 ******! C2H2+B6CH2=aC3H4 1.7E14 0. 0. !(27,-27)! C2H2+B5CH2=aC3H4 3.5E12 0. 0. !(28,-28)! C2H2+R4CH3=>aC3H4+R1H 6.7E19 -2.08 31.6E3 !(29,-29)! !C2H2+R9C2H=>C4H2+R1H 9.0E13 0. 0. !(30,-30)! C2H2+C2H2=>C4H4 5.5E12 0. 37.0E3 !(31,-31)! !****** REACTIONS DE C2H3 ******! R10C2H3V+R4CH3=>C3H6Y 2.5E13 0. 0. !(37,-37)! R10C2H3V+R9C2H=>C4H4 1.8E13 0. 0. !(38,-38)! !R10C2H3V+C2H2=>C4H4+R1H 2.0E12 0. 5.0E3 !(40,-40)! !****** REACTIONS DE C2H4 ******! !C2H4Z+B4CH=>aC3H4+R1H 1.3E14 0. -0.3E3 !(46,-46)! duplicate C3C6 !C2H4Z+B6CH2=>C3H6Y 9.6E13 0. 0. !(47,-47)! duplicate C3C6 !C2H4Z+B5CH2=>C3H6Y 3.2E12 0. 5.1E3 !(48,-48)!duplicate C3C6 !C2H4Z+R9C2H=>C4H4+R1H 1.2E13 0. 0. !(50,-50)!duplicate C3C6 !duplicate C2H4Z+R4CH3=>C3H6Y+R1H 6.6E11 0. 15.9E3 !! !duplicate C2H4Z+R10C2H3V=>C4H6Z2+R1H 5.0E11 0. 7.3E3 !(51,-51)! !****** REACTIONS DE C2H5 ******! R11C2H5+R10C2H3V=>C4H8Y 1.5E13 0. 0. !(61,-61)! R11C2H5+R11C2H5=>C4H10 1.1E13 0. 0. !(65,-65)! !****** REACTIONS DE HCO ******! R5CHO+R10C2H3V=>C2H3CHO 1.8E13 0. 0. !(138,-138)! R5CHO+R11C2H5=>C2H5CHO 1.8E13 0. 0. !(141,-141)! !****** REACTIONS DE CH3O ******! !MF car CH3OCH3 n'intervient que dans cette réaction !R7CH3O+R4CH3=CH3OCH3 1.2E13 0. 0. !(159,-159)! !MF car CH3OOCH3 n'intervient que dans cette réaction !R7CH3O+R7CH3O=>CH3OOCH3 1.8E12 0. 0. !(172,-172)! !****** REACTIONS DE CH2OH ******! !MF car C3H7OH n'intervient que dans cette réaction !R6CH2OH+R11C2H5=C3H7OH 1.2E13 0. 0. !(189,-189)! !****** REACTIONS DE CH3CO ******! R14CH3CO+R4CH3=>C2H6CO 4.0E15 -0.8 0. !(231,-231)! R14CH3CO+R11C2H5=>C3H8CO 3.1E14 -0.5 0. !(232,-232)! !****** REACTIONS DE C3H8CO ******! suppression MF !C3H8CO+R1H=>H2+CH2COZ+R11C2H5 2.7E+0007 2.000 5000.0 ! FCO 4057 !C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 7.8E+0006 2.000 -765.0 ! FCO 4058 !C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 1.2E+0012 0.000 15500.0 ! FCO 4059 !C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 6.0E+0011 0.000 9600.0 ! FCO 4060 !C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 6.0E+0011 0.000 9600.0 ! FCO 4061 !C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 6.0E+0011 0.000 11000.0 ! FCO 4062 !****** REACTIONS RAJOUTEES POUR TENIR COMPTE DE L ACROLEINE ******! !C3H6Y+B1O=CH3CHCO+2R1H 5.0E7 1.76 -1.22E3 !! !CH3CHCO+R2OH=CH2CHCO+H2O 4.0E6 2.0 0.0 !! !CH3CHCO+B1O=CH2CHCO+R2OH 7.2E12 0.0 2.0E3 !! !CH3CHCO+R1H=CH2CHCO+H2 2.0E5 2.5 2.5E3 !! !CH3CHCO+R1H=R11C2H5+B2CO 2.0E13 0.0 2.0E3 !! !CH3CHCO+B1O=R4CH3+R5CHO+B2CO 3.0E7 2.0 0.0 !! !tC3H5+O2=CH3CHCO+R1H+B1O 1.6E15 -0.78 3.1E3 !! !tC3H5+B1O=CH3CHCO+R1H 1.0E14 0.0 0.0E3 !! !aC4H5+O2=CH3CHCO+R5CHO 4.2E10 0.0 2.5E3 !! C2H3CHO+R2OH=CH2CHCO+H2O 1.0E13 0.0 0.0 !! C2H3CHO+B1O=CH2CHCO+R2OH 7.2E12 0.0 2.0E3 !! C2H3CHO+B1O=CH2COZ+R5CHO+R1H 5.0E7 1.76 0.08E3 !! C2H3CHO+R1H=CH2CHCO+H2 4.0E13 0.0 4.2E3 !! C2H3CHO+R1H=C2H4Z+R5CHO 2.0E13 0.0 3.5E3 !! C2H3CHO+O2=CH2CHCO+R3OOH 3.0E13 0.0 38.5E3 !+ MF correlation Baptiste CH2CHCO=R10C2H3V+B2CO 1.0E14 0.0 34.0E3 !! CH2CHCO+B1O=R10C2H3V+CO2 1.0E14 0.0 0.0 !! C3H5Y+R3OOH=>C2H3CHO+R1H+R2OH 7.0E18 -2.0 0.0 !! C3H5Y+O2=C2H3CHO+R2OH 1.8E13 -0.41 22.9E3 !! C3H5Y+B1O=C2H3CHO+R1H 1.8E14 0.0 0.0 !! !*****************************************************! ! REACTIONS DES ESPECES NON OXYGEnNS EN C3 ! !*****************************************************! !****** REACTIONS DE C3H2 ***** (CHCCH(..))*****! B4CH+C2H2=C3H2+R1H 2.1E14 0.0 -0.5E3 !! C3H2+B1O=R9C2H+R1H+B2CO 3.0E13 0.0 0.0 !! C3H2+R2OH=C2H2+R5CHO 5.0E13 0.0 0.0 !! C3H2+O2=R12CHCOZ+B2CO+R1H 5.0E13 0.0 0.0 !! !****** REACTIONS DE C3H3 ***** (CHCCH2(.)) Propargyl*****stablilise par resonnance ! B6CH2+C2H2=C3H3+R1H 1.8E14 0.0 0.0 !! C3H3+R1H=C3H2+H2 2.0E13 0.0 0.0 !! C3H3+B1O=R9C2H+HCHO 1.4E14 0.0 0.0 !! C3H3+R2OH=C3H2+H2O 2.0E13 0.0 0.0 !! C3H3+R2OH=R10C2H3V+R5CHO 4.0E13 0.0 0.0 !! C2H2+R12CHCOZ=C3H3+B2CO 1.0E11 0.0 3.0E3 !! C3H3+O2=CH2COZ+R5CHO 3.0E10 0.0 2.9E3 !! C3H2+R1H=C3H3 1.0E14 0.0 0.0 !! C3H3+R3OOH=>R2OH+R9C2H+HCHO 1.0E15 -0.8 0.0 !! C3H3+C3H3=C6H6# 1.0E12 0.0 0.0 !shocktube! C3H3+C3H3=C6H5#+R1H 1.0E12 0.0 0.0 !flame! !****** REACTIONS DE pC3H4 ***** (CH3CCH) Propyne *****! !pC3H4=>aC3H4 2.1E12 0.0 60.0E3 !! pC3H4+M=C3H3+R1H+M 4.7E18 0.0 80.0E3 !! C2H2+B5CH2=pC3H4 3.5E12 0.0 0.0 !! pC3H4=R9C2H+R4CH3 4.2E15 0.0 125.0E3 !! pC3H4+O2=C3H3+R3OOH 2.1E12 0.0 40.8E3 !! pC3H4+R1H=C2H2+R4CH3 1.3E5 2.5 1.00E3 ! ! pC3H4+R1H(+M)=tC3H5(+M) 8.5E12 0.0 1.7E3 !! LOW /5.6E25 -7.27 6.58E3/ !! LOW /3.8E25 -7.27 7.98E3/ !! pC3H4+R4CH3=C3H3+CH4 2.2E0 3.5 5.7E3 !! pC3H4+R1H=C3H3+H2 1.7E5 2.5 2.5E3 ! pC3H4+R9C2H=C3H3+C2H2 3.6E12 0.0 0.0 !! pC3H4+R10C2H3V=C3H3+C2H4Z 2.2E0 3.5 4.7E3 !! pC3H4+R11C2H5=C3H3+C2H6 2.2E0 3.5 6.6E3 !! pC3H4+B1O=R12CHCOZ+R4CH3 1.5E13 0.0 2.1E3 !! pC3H4+B1O=R2OH+C3H3 3.4E4 2.16 4.8E3 !<! pC3H4+R2OH=CH2COZ+R4CH3 4.3E11 0.0 -0.8E3 !! pC3H4+R2OH=R1H+C2H3CHO 4.3E11 0.0 -0.8E3 !! pC3H4+R2OH=C3H3+H2O 3.1E6 2.0 -0.3E3 !! pC3H4+R3OOH=C2H4Z+B2CO+R2OH 6.0E9 0.0 8.0E3 !as296! pC3H4+R3OOH=C3H3+H2O2 9.6E3 2.6 13.9E3 !! pC3H4+R7CH3O=CH3OH+C3H3 2.0E12 0.0 4.0E3 !! !******** REACTIONS DE aC3H4 ***** (CH2CCH2) Allene *******! aC3H4=pC3H4 2.5E12 0.0 59.0E3 !! aC3H4+M=C3H3+R1H+M 2.0E18 0.0 80.0E3 !! aC3H4+O2=C3H3+R3OOH 2.8E13 0.0 39.0E3 !! aC3H4+R1H(+M)=C3H5Y(+M) 4.0E12 0.0 2.7E3 !! LOW /5.6E33 -5.0 4.44E3/ ! ! aC3H4+R1H(+M)=tC3H5(+M) 8.5E12 0.0 2.0E3 !! LOW /1.1E34 -5.0 4.44E3/ !! R10C2H3V+B5CH2=aC3H4+R1H 3.0E13 0.0 0.0 !! iC4H3+B5CH2=aC3H4+R9C2H 2.0E13 0.0 0.0 !! aC3H4+B1O=R1H+B2CO+R10C2H3V 6.6E12 0.0 3.0E3 !! aC3H4+R2OH=CH2COZ+R4CH3 2.0E12 0.0 -0.2E3 !! aC3H4+R2OH=HCHO+R10C2H3V 2.0E12 0.0 -0.2E3 !! aC3H4+R1H=C3H3+H2 1.3E6 2.53 9.2E3 !! aC3H4+B1O=C3H3+R2OH 6.2E12 0.0 1.9E3 !! !d'après leur vitesse de réaction total et d'addition ! aC3H4+R2OH=C3H3+H2O 6.2E6 2.0 0.4E3 !! aC3H4+R4CH3=C3H3+CH4 2.0E12 0.0 7.7E3 !! aC3H4+R9C2H=C3H3+C2H2 1.0E13 0.0 0.0 !! aC3H4+C3H5Y=C3H3+C3H6Y 2.0E12 0.0 7.7E3 ! aC3H4+R7CH3O=CH3OH+C3H3 4.0E12 0.0 9.6E3 !! aC3H4+R11C2H5=C2H6+C3H3 5.0E14 0.0 19.8E3 !! aC3H4+R10C2H3V=C2H4Z+C3H3 5.0E14 0.0 19.8E3 !! !aC3H4+R4CH3=C4H7T 5.7E10 0.0 6.8E3 !! !aC3H4+R4CH3=C4H7T 3.4E11 0.0 7.4E3 !! !aC3H4+R4CH3=iC4H7 1.6E11 0.0 5.0E3 !! !aC3H4+R4CH3=C4H7T 0.8E11 0.0 7.4E3 !! aC3H4+R4CH3=iC4H7 0.4E11 0.0 5.0E3 !! !fort effet de fall off, environ un facteur 4 pour 6.7 kPa et 1100 K (Tsang91)! !aC3H4+C3H3=C6H6#+R1H 1.4E12 0.0 10.0E3 !! !******** REACTIONS DE cC3H4 ***** cyclopropene *********! cC3H4=aC3H4 1.5E14 0.0 50.5E3 ! cC3H4=pC3H4 7.1E13 0.0 47.8E3 ! cC3H4+R1H=cC3H3+H2 5.4E4 2.5 -1.9E3 !! cC3H4+R2OH=cC3H3+H2O 3.0E6 2.0 -1.5E3 !! cC3H4+R2OH=C2H4Z+R5CHO 2.8E12 0.0 -1.0E3 !! cC3H3+R3OOH=R2OH+C2H2+R5CHO 1.0E15 -0.8 0.0 !! cC3H3+R4CH3=cC4H6 1.0E13 0.0 0.0 !! cC3H3+R1H=cC3H4 1.0E14 0.0 0.0 !! !****** REACTIONS DE C3H5Y ***** (CH2CHCH2(.)) Allyl *****stablilise par resonnance ! !C3H5Y+R1H=C3H6Y 2.0E13 0.0 0.0 !! C3H5Y+R1H=aC3H4+H2 1.8E13 0.0 0.0 !TSANG 91!* C3H5Y+R1H=C3H6Y 1.0E14 0.0 0.0 !!! !réaction importante pour la formation de propène! C3H5Y+R4CH3=aC3H4+CH4 3.0E12 -0.32 -0.1E3 !! C3H5Y+R4CH3=C4H8Y 1.0E14 -0.32 -0.1E3 !! C3H5Y+R2OH=aC3H4+H2O 6.03E12 0.0 0.0 !Tsang 91! !peu d'effet de fall off! C3H5Y+R10C2H3V=aC3H4+C2H4Z 2.4E12 0.0 0.0 !! !C3H5Y+R11C2H5=aC3H4+C2H6 9.6E11 0.0 -0.1E3 !! C3H5Y+R11C2H5=aC3H4+C2H6 2.0E13 0.0 -0.1E3 !MODIF!!!!! C3H5Y+B1O=R10C2H3V+HCHO 1.8E14 0.0 0.0 !! !C3H5Y+R2OH=HCHO+C2H4Z 1.5E13 0.0 0.0 !! !C3H5Y+R3OOH=R2OH+R5CHO+C2H4Z 5.0E12 0.0 0.0 !MODIF!!!!!!! !processus non elementaire impliquant la formation-decomposition de l'hydroperoxyde !C3H5Y+C3H3=C6H6#+2R1H 5.6E20 -2.535 1.7E3 !! C3H5Y+C3H5Y=aC3H4+C3H6Y 8.4E10 0.0 -0.3E3 !! !****** REACTIONS DE sC3H5 ***** (CH3CHCH(.)) 2-methyl vinyl *****! sC3H5=C3H5Y 5.0E13 0.0 37.0E3 !! R4CH3+C2H2=sC3H5 6.0E11 0.0 7.7E3 !! !****** REACTIONS DE tC3H5 ***** (CH3C(.)CH2) 1-methyl vinyl *****! tC3H5+R1H=aC3H4+H2 3.3E12 0.0 0.0 !! tC3H5+R4CH3=aC3H4+CH4 1.0E11 0.0 0.0 !! tC3H5+R10C2H3V=aC3H4+C2H4Z 1.0E12 0.0 0.0 !! tC3H5+R11C2H5=aC3H4+C2H6 1.0E12 0.0 0.0 !! tC3H5+B1O=CH2COZ+R4CH3 1.8E14 0.0 0.0 !! tC3H5+O2=R4CH3+B2CO+HCHO 4.3E12 0.0 0.0 !! tC3H5=C3H5Y 2.0E13 0.0 47.0E3 !! !****** REACTIONS DE C3H6Y ***** (CH3CHCH2) propene *****! C2H4Z+B6CH2=C3H6Y 9.6E13 0.0 0.0 !! C2H4Z+B5CH2=C3H6Y 3.2E12 0.0 5.1E3 !! !duplicate R10C2H3V+R4CH3=C3H6Y 2.5E13 0.0 0.0 !! C2H4Z+R4CH3=C3H6Y+R1H 6.6E11 0.0 15.9E3 !! R11C2H5+B6CH2=C3H6Y+R1H 9.0E12 0.0 0.0 !! C2H6+B4CH=C3H6Y+R1H 1.1E14 0.0 -0.3E3 !! C3H6Y+R1H=sC3H5+H2 7.83E5 2.5 12.28E3 !! C3H6Y+R1H=tC3H5+H2 3.9E5 2.5 5.82E3 !! C3H6Y+R1H=C3H5Y+H2 1.7E5 2.5 2.5E3 !! C3H6Y+R4CH3=C3H5Y+CH4 2.2E0 3.5 5.7E3 !! C3H6Y+R4CH3=sC3H5+CH4 8.4E-1 3.5 11.7E3 !! C3H6Y+R4CH3=tC3H5+CH4 1.3E0 3.5 12.9E3 !! C3H6Y+R11C2H5=C3H5Y+C2H6 2.2E0 3.5 6.6E3 !! C3H6Y+B1O=>CH2COZ+R1H+R4CH3 1.2E+5 2.56 -1130.0 !! MF C3H6Y+B1O=C3H5Y+R2OH 1.7E11 0.7 5.9E3 !! C3H6Y+R2OH=HCHO+R11C2H5 1.45E12 0.0 -0.9E3 !! MF C3H6Y+R2OH=R4CH3+CH3CHO 1.45E12 0.0 -0.9E3 !! MF C3H6Y+R2OH=C3H5Y+H2O 3.1E6 2.0 -0.3E3 !! C3H6Y+R2OH=sC3H5+H2O 1.1E6 2.0 1.45E3 !! C3H6Y+R2OH=tC3H5+H2O 2.1E6 2.0 2.8E3 !! C3H6Y+O2=C3H5Y+R3OOH 1.9E12 0.0 39.0E3 !! C3H6Y+R3OOH=C3H5Y+H2O2 9.6E3 2.6 13.9E3 !! C3H6Y+R9C2H=pC3H4+R10C2H3V 1.2E13 0.0 0.0 !TSANG 91 mehdi! !****** REACTIONS DE cC3H6 ***** cyclopropane *****! cC3H6=C3H6Y 4.6E14 0.0 62.6E3 !! cC3H6+R1H=C3H5Y+H2 1.6E14 0.0 11.7E3 !! cC3H6+R2OH=C3H5Y+H2O 7.0E7 1.5 1.0E3 !! cC3H6+R4CH3=C3H5Y+CH4 2.0E11 0.0 9.6E3 !! !****** REACTIONS DE R19C3H7 et iC3H7 ***** CH3CH2CH2(.) et CH3CH(.)CH3 ***** ! R19C3H7 = R4CH3+C2H4Z 6.400E+12 0.00 31000.0 R19C3H7 = R1H+C3H6Y 3.000E+13 0.00 38000.00 iC3H7 = R1H+C3H6Y 6.000E+13 0.00 39000.00 R19C3H7 = iC3H7 1.960E+10 1.00 38600.00 !R19C3H7+O2 =R3OOH+C3H6Y 1.600E+12 0.00 5000.00 R19C3H7+O2 =R3OOH+C3H6Y 3.7e16 -1.63 3420 ! 2003DES/KLI4415-4427 iC3H7+O2 = R3OOH+C3H6Y 1.400E+12 0.00 5000.00 !****** Propane (C3H8) chemistry ******! R11C2H5+R4CH3=C3H8 3.4E13 0. 0. !(59,-59)! C3H8+O2=>R3OOH+iC3H7 1.4E+0013 0.000 50323.7 ! BI 2 CN C3H8+O2=>R3OOH+R19C3H7 4.2E+0013 0.000 53033.0 ! BI 3 CN B1O+C3H8=>R2OH+iC3H7 2.6E+0013 0.000 5200.0 ! ME 15 CW B1O+C3H8=>R2OH+R19C3H7 1.0E+0014 0.000 7850.0 ! ME 16 CW C3H8+R1H=>H2+iC3H7 9.0E+0006 2.000 5000.0 ! ME 17 CW C3H8+R1H=>H2+R19C3H7 5.7E+0007 2.000 7700.0 ! ME 18 CW C3H8+R2OH=>H2O+iC3H7 2.6E+0006 2.000 -765.0 ! ME 19 CW C3H8+R2OH=>H2O+R19C3H7 5.4E+0006 2.000 450.0 ! ME 20 CW C3H8+R3OOH=>H2O2+iC3H7 4.0E+0011 0.000 15500.0 ! ME 21 CN C3H8+R3OOH=>H2O2+R19C3H7 1.2E+0012 0.000 17000.0 ! ME 22 CN C3H8+R4CH3=>CH4+iC3H7 2.0E+0011 0.000 9600.0 ! ME 23 CN C3H8+R4CH3=>CH4+R19C3H7 6.0E-0001 4.000 8200.0 ! ME 24 CN C3H8+R5CHO=>HCHO+iC3H7 1.0E+0007 1.900 17000.0 ! ME 25 CN C3H8+R5CHO=>HCHO+R19C3H7 2.0E+0005 2.500 18500.0 ! ME 26 CN C3H8+R11C2H5=>C2H6+iC3H7 2.0E+0011 0.000 11000.0 ! ME 33 CN C3H8+R11C2H5=>C2H6+R19C3H7 6.0E+0011 0.000 13500.0 ! ME 34 CR C3H8+iC3H7=>C3H8+R19C3H7 8.4E-0003 4.200 8700.0 ! ME 35 CN R1H+iC3H7=>C3H8 8.3E+0012 0.000 0.0 ! CO 36 K !**************************************************** !**************************************************** !***************************************************! ! REACTIONS DES ESPECES NON OXYGENES EN C4 ! !***************************************************! !****** REACTIONS DE C4H2 ***** (CH///CC///CH) diacetylene ***** ! R9C2H+R9C2H=C4H2 1.8E13 0.0 0.0 !! 2C2H2=C4H2+H2 1.5E13 0.0 42.7E3 !! C2H2+R9C2H=C4H2+R1H 9.0E13 0.0 0.0 !BAULCH94! !C4H2+R1H=C2H2+R9C2H 6.0E14 0.0 15.4E3 !! C4H2+R2OH=>R5CHO+C3H2 6.7E12 0.0 -0.4E3 !! C4H2+O2=R12CHCOZ+R12CHCOZ 9.6E12 0.0 31.1E3 !!!! C4H2+R9C2H=>C6H2+R1H 4.0E13 0.0 0.0 !! C6H2+R1H=>C4H2+R9C2H 9.3E14 0.0 15.1E3 !! !****** REACTIONS DE nC4H3 ***** (¥CH//CHC///CH) **********! nC4H3(+M)=C4H2+R1H(+M) 1.0E14 0.0 36.0E3 !! LOW /1.0E14 0.0 30E3/ TROE / 1.0 1.0 1.0E8/ C3H3+B4CH=nC4H3+R1H 7.0E13 0.0 0.0 !! !C3H3+B4CH=nC4H3+R1H 5.0E13 0.0 0.0 !! R9C2H+R10C2H3V=nC4H3+R1H 1.8E13 0.0 0.0 !! nC4H3+R1H=iC4H3+R1H 2.4E11 0.79 2.41E3 !20Torr! nC4H3+R1H=C4H2+H2 0.6E13 0.0 0.0 !<0.5*la cst de la react(c2h3+h)>! 2C2H2=nC4H3+R1H 1.0E12 0.0 64.1E3 !! nC4H3+R2OH=C4H2+H2O 1.5E13 0.0 0.0 !<0.5* la cst de la react(c2h3+oh)>! !*** !nC4H3+C2H2=C6H4#+R1H 1.64E9 0.73 12.2E3 !! nC4H3+C2H2=C6H4#+R1H 3.0E-11 6.48 6.6E3 !! !*** !nC4H3+C2H2=lC6H4+R1H 29.6 3.33 9.6E3 !! nC4H3+C2H2=lC6H4+R1H 2.77E-7 5.59 6.0E3 !! !*** !nC4H3+C2H2=lC6H5 1.73E11 -0.41 4.0E3 !! nC4H3+C2H2=lC6H5 6.17E15 -1.51 4.8E3 !! !*** !nC4H3+C2H2=C6H5# 3.33E24 -3.89 9.2E3 !! nC4H3+C2H2=C6H5# 7.0E14 -0.86 6.4E3 !! !*** !****** REACTIONS DE iC4H3 ***** (CH2//C¥C///CH) ***** iC4H3=nC4H3 1.5E13 0.0 67.8E3 !! iC4H3(+M)=C4H2+R1H(+M) 1.0E14 0.0 55.0E3 !! LOW /2.0E15 0.0 48E3/ TROE /1.0 1.0 1.0E8/ C3H2+B5CH2=iC4H3+R1H 1.2E14 0.0 0.8E3 !as(7)! iC4H3+R1H=2C2H2 2.40E19 -1.6 2800 !20Torr! ! C3H3+B4CH=iC4H3+R1H 7.0E13 0.0 0.0 !! iC4H3+R1H=C4H2+H2 1.2E13 0.0 0.0 !! iC4H3+B1O=CH2COZ+R9C2H 2.0E13 0.0 0.0 !! iC4H3+R2OH=C4H2+H2O 3.0E13 0.0 0.0 !< equiv à la cst de la react(c2h3+oh)>! iC4H3+O2=CH2COZ+R12CHCOZ 1.0E12 0.0 0.0 !! * iC4H3+R10C2H3V=2C3H3 4.0E12 0.0 0.0 !MILLER 92 ! iC4H3+R10C2H3V=>lC6H5+R1H 6.0E12 0.0 0.0 !MILLER 92! !****** REACTIONS DE C4H4 ***** (CH2//CHC///CH) vinylacetylene *****! C3H3+B5CH2=C4H4+R1H 4.0E13 0.0 0.0 !! R10C2H3V+C2H2=>C4H4+R1H 2.0E13 0.0 25.1E3 !(40,-40)! C4H4+R1H=>R10C2H3V+C2H2 2.0E13 0.0 12.4E3 ! C2H4Z+R9C2H=C4H4+R1H 1.2E13 0.0 0.0 !(50,-50)! C4H4+R1H=nC4H3+H2 2.0E7 2.0 15.E3 !! C4H4+R1H=iC4H3+H2 3.0E7 2.0 5.E3 !! R9C2H+C4H4=>C2H2+iC4H3 4.0E13 0.0 0.0 !! C2H2+iC4H3=>R9C2H+C4H4 3.0E13 0.0 27.9E3 !! R10C2H3V+C4H4=>C2H4Z+nC4H3 5.0E11 0.0 16.3E3 !! nC4H3+C2H4Z=>R10C2H3V+C4H4 3.5E11 0.0 13.4E3 !! R10C2H3V+C4H4=>C2H4Z+iC4H3 5.0E11 0.0 16.3E3 !! iC4H3+C2H4Z=>R10C2H3V+C4H4 1.3E11 0.0 24.1E3 !! C4H4+C2H2=C6H5#+R1H 1.0E09 0.0 30.02E3 ! BENSON !MF C4H4+R10C2H3V=C6H6#+R1H 1.9E12 0.0 2.5E3 !! C4H4+B1O=aC3H4+B2CO 3.0E13 0.0 1.8E3 !! C4H4+B1O=pC3H4+B2CO 2.7E13 0.0 1.8E3 !! C4H4+R2OH=nC4H3+H2O 7.5E6 2.0 5.0E3 !! C4H4+R2OH=iC4H3+H2O 1.0E7 2.0 2.0E3 !! aC3H4+aC3H4=C2H4Z+C4H4 1.0E15 0.0 48.0E3 !! !****** REACTIONS DE tC4H4 ***** (CH2//C//C//CH2) *****! tC4H4+R2OH=iC4H3+H2O 2.0E7 2.0 2.0E3 !! tC4H4+R1H=iC4H3+H2 3.0E7 2.0 6.0E3 !! !****** REACTIONS DE nC4H5 ***** (¥CH//CHCH//CH2) ***** nC4H5(+M)=R1H+C4H4(+M) 1.0E14 0.0 37.0E3 !! LOW /1.00e+14 0.0 30000/ nC4H5+R1H=C4H4+H2 1.5E13 0.0 0.0 !! nC4H5+R1H=iC4H5+R1H 1.0E14 0.0 0.0 !! nC4H5+R4CH3=C5H8 1.0E13 0.0 0.0 ! ! nC4H5=C2H2+R10C2H3V 1.0E14 0.0 43.9E3 !! !*** !MF car lC6H6 n'intervient qu'ici !nC4H5+C2H2=lC6H6+R1H 1.17E-15 7.84 2.0E3 !! !nC4H5+C2H2=lC6H6+R1H 3.47E-15 7.73 2.5E3 !! !*** !nC4H5+C2H2=C6H6#+R1H 1.90E7 1.47 4.2E3 !! nC4H5+C2H2=C6H6#+R1H 2.38E8 1.18 3.7E3 !! !*** !nC4H5+C2H2=lC6H7 8.74E12 -1.27 3.6E3 !! nC4H5+C2H2=lC6H7 7.24E14 -1.38 4.0E3 !! !*** !nC4H5+C2H2=C6H7# 1.96E19 -3.35 5.2E3 !! nC4H5+C2H2=C6H7# 7.12E21 -3.64 6.3E3 !! !*** !R10C2H3V+nC4H5=lC6H7+R1H 8.28E-28 11.89 5.0E3 !! R10C2H3V+nC4H5=lC6H7+R1H 3.55E-43 16.16 -0.2E3 !! !*** !R10C2H3V+nC4H5=lC6H8 2.90E15 -0.78 1.0E3 !! R10C2H3V+nC4H5=lC6H8 1.50E13 -0.075 0.1E3 !! !*** !R10C2H3V+nC4H5=C6H8# 5.50E15 -1.67 1.5E3 !! R10C2H3V+nC4H5=C6H8# 8.53E13 -1.11 0.8E3 !! !*** !R10C2H3V+nC4H5=C6H6#+H2 2.80E-7 5.63 -1.9E3 !! R10C2H3V+nC4H5=C6H6#+H2 1.84E-13 7.07 -3.6E3 !! !*** nC4H5+R2OH=C4H4+H2O 2.5E12 0.0 0.0 !! !nC4H5+O2=R5CHO+C2H3CHO 1.7e29 -5.31 6.5E3 !MF as O2+C2H3=HCHO+CHO nC4H5+O2=R5CHO+C2H3CHO 5.67E28 -5.31 6.5E3 !MF nC4H5+O2=C2H4Z+B2CO+R5CHO 1.13e29 -5.31 6.5E3 !MF nC4H5+O2=C4H4+R3OOH 5.19E15 -1.26 3.31e3 !MF as O2+C2H3=HCHO+CHO !****** REACTIONS DE iC4H5 ***** (CH2//CHC¥//CH2) *****stablilise par resonnance iC4H5=nC4H5 1.5E13 0.0 67.8E3 !! iC4H5(+M)=R1H+C4H4(+M) 1.0E14 0.0 50.0E3 !! LOW /2.0E15 0.0 42000/ iC4H5+R1H=C4H4+H2 3.0E13 0.0 0.0 !! iC4H5+R4CH3=iC5H8 1.0E13 0.0 0.0 ! ! 2R10C2H3V=iC4H5+R1H 1.5E30 -4.95 13.0E3 !20Torr! !***2R10C2H3V=iC4H5+R1H 1.2E22 -2.44 13.7E3 !760Torr! iC4H5+R2OH=C4H4+H2O 5.50E12 0.0 0.0 !! iC4H5+O2=HCHO+CH2CHCO 4.5E16 -1.39 1.0E3 !estimé par{O2+C2H3=HCHO+CHO}! iC4H5+O2=C4H4+R3OOH 1.34E6 1.61 -400 !estimé par {O2+C2H3=C2H2+OOH}! !****** REACTIONS DE C4H5-1s ***** (CH3/CH¥/C///CH) *****stablilise par resonnance !C4H5-1s=R1H+C4H4 3.0E13 0.0 45.0E3 !! C4H5-1s=R1H+C4H4 6.0E13 0.0 50.4E3 !add inverse! ! Les réactions suivantes sont deduites de celles de C3H3 C4H5-1s+R1H=C4H4+H2 2.0E13 0.0 0.0 !! C4H5-1s+B1O=R9C2H+CH3CHO 1.4E14 0.0 0.0 !! C4H5-1s+R2OH=C4H4+H2O 2.0E13 0.0 0.0 !! C4H5-1s+R2OH=R5CHO+sC3H5 4.0E13 0.0 0.0 !! C4H5-1s+O2=R5CHO+B2CO+C2H4Z 3.0E10 0.0 2.9E3 !! C4H5-1s+C4H5-1s=C8H10# 1.0E12 0.0 0.0 !shocktube! !****** REACTIONS DE C4H5-1p ***** (CH2¥/CH2/C///CH) ***** !C4H5-1p=R1H+C4H4 3.0E13 0.0 45.0E3 !! !C4H5-1p=R1H+C4H4 4.0E13 0.0 38.8E3 !! C4H5-1p=R9C2H+C2H4Z 2.0E14 0.0 57.0E3 !! C4H5-1p+O2=C4H4+R3OOH 1.6E12 0.0 5.0E3 !PAG00! C4H5-1p=C4H5-1s 5.0E12 0.0 37.4E3 !PAG00! !****** REACTIONS DE C4H5-2 ***** (CH3/C///C/CH2¥) *****stablilise par resonnance !C4H5-2=R1H+tC4H4 3.0E13 0.0 50.0E3 !! C4H5-2=iC4H5 5.0E12 0.0 50.5E3 !PAG00! C4H5-2+C4H5-2=C8H10# 1.0E12 0.0 0.0 !shocktube! ! Les réactions suivantes sont deduites de celles de C3H3 C4H5-2+B1O=C3H3+HCHO 1.4E14 0.0 0.0 !! C4H5-2+R2OH=R10C2H3V+B2CO+R4CH3 4.0E13 0.0 0.0 !! C4H5-2+O2=CH2COZ+B2CO+R4CH3 3.0E10 0.0 2.9E3 !! !****** REACTIONS DE C4H6Z2 ***** 1,3 Butadiene (CH2CHCHCH2) *****! !R10C2H3V+R10C2H3V=C4H6Z2 6.8E12 0.0 0.0 !! R10C2H3V+R10C2H3V=C4H6Z2 9.8E14 -0.5 0.0 !! C4H6Z2=C4H4+H2 2.5E15 0.0 94.7E3 ! C4H6Z2=iC4H5+R1H 1.4E15 0.0 98.0E3 !! C2H4Z+R10C2H3V=C4H6Z2+R1H 5.0E11 0.0 7.3E3 !! C4H6Z2+R1H=nC4H5+H2 1.3E6 2.53 12.2E3 !! C4H6Z2+R1H=iC4H5+H2 6.6E5 2.53 9.2E3 !! C4H6Z2+R1H=C4H7-1 2.6E13 0 3.2E3 ! ESTIMATED *2! C4H6Z2+R1H=C4H7Y 2.6E13 0 1.56E3 ! ESTIMATED *2! !C4H6Z2+R1H=C4H7-1 1.3E13 0 3.2E3 ! ESTIMATED !C4H6Z2+R1H=C4H7Y 1.3E13 0 1.56E3 ! ESTIMATED ! C4H6Z2+R4CH3=nC4H5+CH4 7.0E13 0.0 18.5E3 !! C4H6Z2+R4CH3=iC4H5+CH4 7.0E13 0.0 15.5E3 !! C4H6Z2+R4CH3=C5H9Y 6.3E10 0.0 7.49E3 ! PERRIN 88 nist! C4H6Z2+R4CH3=iC5H9 1.8E11 0.0 8.0E3 !Estimated*2! !C4H6Z2+R4CH3=C5H9Y 6.31E10 0.0 7.49E3 ! PERRIN 88 nist! !C4H6Z2+R4CH3=iC5H9 9.64E10 0.0 8.0E3 !Estimated! C4H6Z2+R10C2H3V=nC4H5+C2H4Z 5.0E14 0.0 22.8E3 !! C4H6Z2+R10C2H3V=iC4H5+C2H4Z 5.0E14 0.0 19.8E3 !! C4H6Z2+B1O=C3H5Y+R1H+B2CO 6.0E08 1.45 0.9E3 !! !R10C2H3V+C4H6Z2=C6H8#+R1H 7.4E014 -0.66 8.42E3 !! !R10C2H3V+C4H6Z2=C6H8#+R1H 2.28E12 -0.24 9.9E3 !! R10C2H3V+C4H6Z2=C6H8#+R1H 4.15E-11 6.39 2.4E3 !! !*** !R10C2H3V+C4H6Z2=lC6H8+R1H 1.0E10 1.05 14.0E3 !! R10C2H3V+C4H6Z2=lC6H8+R1H 2.48E-15 8.20 6.3E3 !! !*** C4H6Z2+C2H2=C6H8# 2.3E12 0.0 35.0E3 !! !*** !MF car lC6H9 n'intervient qu'ici !R10C2H3V+C4H6Z2=lC6H9 5.48E28 -5.31 9.3E3 !! !R10C2H3V+C4H6Z2=lC6H9 1.48E12 -0.17 3.2E3 !! !*** !R10C2H3V+C4H6Z2=C6H9Z# 1.64E29 -6.12 9.6E3 !! R10C2H3V+C4H6Z2=C6H9Z# 7.06E13 -1.35 4.0E3 !! !*** C4H6Z2+C2H4Z=C6H10# 2.3E10 0.0 27.0E3 !! C4H6Z2+R2OH=nC4H5+H2O 6.2E6 2.0 3.4E3 !! C4H6Z2+R2OH=iC4H5+H2O 3.1E6 2.0 0.4E3 !! C4H6Z2+R2OH=C3H5Y+HCHO 2.8E12 0.0 -0.9E3 !! C4H6Z2+R2OH=CH3CHO+R10C2H3V 5.6E12 0.0 -0.9E3 !! C4H6Z2+O2=iC4H5+R3OOH 4.0E13 0.0 57.9E3 !! C4H6Z2+C3H3=nC4H5+aC3H4 1.0E13 0.0 22.5E3 !! C4H6Z2+C3H3=iC4H5+aC3H4 1.0E13 0.0 19.5E3 !! !****** REACTIONS DE C4H6-12 ***** (1,2) Butadiene (CH2CCHCH3) ***** C4H6-12=C4H6Z2 3.0E13 0.0 65.0E3 !! C4H6-12=iC4H5+R1H 4.2E15 0.0 92.6E3 !! C4H6-12+R1H=R10C2H3V+C2H4Z 4.0E11 0.0 0.0 !! C4H6-12=C3H3+R4CH3 7.3E14 0.0 75.4E3 !! C4H6-12+R1H=C4H7-2 1.3E13 0.0 1.6E3 ! ! C4H6-12+R1H=C4H7Y 1.2E11 0.69 3.0E3 !! C4H6-12+R1H=C4H7T 1.3E13 0.0 3.2E3 ! ! C4H6-12+R1H=iC4H5+H2 1.7E5 2.5 2.5E3 !! C4H6-12+R4CH3=iC4H5+CH4 2.2E0 3.5 5.7E3 !! C4H6-12+R11C2H5=iC4H5+C2H6 2.2E0 3.5 6.6E3 !! C4H6-12+B1O=iC4H5+R2OH 1.7E11 0.7 5.9E3 !! C4H6-12+R2OH=iC4H5+H2O 3.1E6 2.0 -0.3E3 !! C4H6-12+R3OOH=iC4H5+H2O2 9.6E3 2.6 13.9E3 !! !****** REACTIONS DE (c-C4H6) ***** methyl-cyclopropene ***** B6CH2+pC3H4=cC4H6 1.8E14 0.0 0.0 !! cC4H6=C4H6Z2 3.0E13 0.0 42.3E3 !! cC4H6=C4H6-12 3.0E13 0.0 43.8E3 !! !****** REACTIONS DE (C4H6-1) ***** 1 Butyne ***** C4H6-1=C4H6-12 2.5E13 0.0 65.0E3 !! C4H6-1=C4H5-1s+R1H 7.7E14 0.0 87.9E3 !Kinga&dH Melius! C4H6-1=C4H5-1p+R1H 9.1E14 0.0 99.6E3 !Kingas! C4H6-1=>C3H3+R4CH3 3.0E15 0.0 75.8E3 !! !C4H6-1+R1H=R4CH3+aC3H4 1.3E5 2.5 1.0E3 !! !C4H6-1+R1H=R11C2H5+C2H2 6.5E4 2.5 1.0E3 !! C4H6-1+R1H=R4CH3+aC3H4 3.2E12 0.0 1.7E3 !! C4H6-1+R1H=R11C2H5+C2H2 3.2E12 0.0 1.7E3 !! ! Les réactions suivantes sont deduites de celles de 1-C4H8 generes par EXGAS C4H6-1+R1H=H2+C4H5-1s 5.4E4 2.5 -1.9E3 !! C4H6-1+R4CH3=CH4+C4H5-1s 1.5E12 0.0 7.1E3 !! C4H6-1+B1O=R2OH+C4H5-1s 8.8E10 0.7 3.2E3 !! C4H6-1+R2OH=H2O+C4H5-1s 3.0E6 2.0 -1.5E3 !! !C4H6-1+O2=>R3OOH+C4H5-1s 1.4E12 0.0 36.0E3 !! C4H6-1+O2=>R3OOH+C4H5-1s 1.4E12 0.0 41.4E3 !! !C4H6-1+O2=>R3OOH+C4H5-1s 4.2E12 0.0 49.5E3 !! C4H6-1+R3OOH=>H2O2+C4H5-1s 6.4E3 2.6 12.4E3 !! ! Les réactions suivantes sont deduites de celles generes par EXGAS pour H primaires C4H6-1+R1H=H2+C4H5-1p 2.9E7 2.0 7.7E3 !! C4H6-1+R4CH3=CH4+C4H5-1p 3.7 4.0 8.2E3 !!MF C4H6-1+B1O=R2OH+C4H5-1p 5.1E13 0.0 7.8E3 !! C4H6-1+R2OH=>H2O+C4H5-1p 2.7E6 2.0 -0.4E3 !! C4H6-1+O2=>R3OOH+C4H5-1p 1.2E13 0.0 49.0E3 !! C4H6-1+R3OOH=>H2O2+C4H5-1p 6.0E11 0.0 17.0E3 !! ! Les réactions d'addition suivantes sont deduites de celles de pC3H4 C4H6-1+B1O=R12CHCOZ+R11C2H5 1.5E13 0.0 2.1E3 !! C4H6-1+R2OH=CH2COZ+R11C2H5 4.3E11 0.0 -0.8E3 !! !***** REACTIONS DE (C4H6-2)***** 2 Butyne ***** C4H6-2=C4H6Z2 3.0E13 0.0 65.0E3 !! C4H6-2=C4H6-12 3.0E13 0.0 67.0E3 !! C4H6-2=C4H5-2+R1H 2.0E14 0.0 87.3E3 !! !C4H6-2+R1H=R4CH3+pC3H4 2.6E5 2.5 1.0E3 !! C4H6-2+R1H=R4CH3+pC3H4 6.5E12 0.0 1.7E3 ! ! Les réactions suivantes sont deduites de celles de pC3H4 C4H6-2+R1H=C4H5-2+H2 3.4E5 2.5 2.5E3 !! C4H6-2+R4CH3=C4H5-2+CH4 4.4E0 3.5 5.7E3 !! C4H6-2+B1O=B2CO+R10C2H3V+R4CH3 1.5E13 0.0 2.1E3 !! C4H6-2+B1O=R2OH+C4H5-2 1.2E11 0.7 7.6E3 !! C4H6-2+R2OH=B2CO+C2H4Z+R4CH3 4.3E11 0.0 -0.8E3 !! C4H6-2+R2OH=C4H5-2+H2O 6.2E6 2.0 -0.3E3 !! C4H6-2+O2=C4H5-2+R3OOH 4.2E12 0.0 44.0E3 !+4! C4H6-2+R3OOH=C4H5-2+H2O2 1.9E4 2.6 13.9E3 !! !******* Reactions de C4H7-1 (CH2=CH-CH2-CH2.)! C4H7-1=C4H7Y 3.34E09 1.0 39.1E3 !ESTIMATED ! C4H7-1=C4H7V 3.3E9 1.0 20.7E3 !Estimated! C4H7-1=C2H4Z+R10C2H3V 2.0E13 0.0 35.5E3 !Estimated! C4H7-1+R4CH3=C5H10 2.0E13 0.0 0.0 !Estimated ! C4H7-1+R1H=C4H8Y 1.0E14 0.0 0.0 !Estimated! !******* Reactions de C4H7Y (CH3-CH.-CH=CH2)!*****stablilise par resonnance C4H7Y+R1H=C4H8Y 2.0E13 0.0 0.0 !asTSANG 91!! C4H7Y+R1H=H2+C4H6Z2 0.9E13 0.0 0.0 !asTSANG 91!! C4H7Y+R1H=H2+C4H6-12 0.9E13 0.0 0.0 !asTSANG 91! C4H7Y+R3OOH=R2OH+C2H3CHO+R4CH3 1.0E15 -0.8 0.0 !! C4H7Y+R4CH3=iC5H10 0.5E13 0.0 0.0 !Estimated ! !**************Reactions de C4H7V (CH3-CH2-CH=CH.)*******! C4H7V=C4H7Y 1.9E10 1.0 36.3E3 !Heyberger! C4H7V=R11C2H5+C2H2 2.0E13 0.0 33.0E3 !Heyberger! !**************Reactions de C4H7-2 (CH3-C.=CH-CH3)*****! C4H7-2=C4H7Y 2.9E10 1.0 37.8E3 !ESTIMATED ! C4H7-2=R4CH3+pC3H4 2.0E13 0.0 31.5E3 !ESTIMATED ! !**************Reactions de C4H7T (CH2=C.-CH2-CH3)********! C4H7T=C4H7-1 3.34E09 1.0 40.6E3 !ESTIMATED ! C4H7T=C4H7Y 2.0E13 0.0 47.0E3 !! C4H7T=R4CH3+aC3H4 2.0E13 0.0 32.5E3 !ESTIMATED ! !**************Reactions du 1-butene! C4H8Y+O2=C4H7Y+R3OOH 3.6E12 0.0 38.2E3 !! C4H8Y+R1H=C4H7Y+H2 5.4E4 2.5 -1.9E3 !! C4H8Y+R2OH=>HCHO+R4CH3+C2H4Z 1.4E12 0.0 -1.0E3 !! C4H8Y+R2OH=R4CH3+C2H5CHO 1.4E12 0.0 -1.0E3 !! C4H8Y+R2OH=C4H7Y+H2O 3.0E6 2.0 -1.52E3 !! C4H8Y+R4CH3=C4H7Y+CH4 1.0E11 0.0 7.3E3 !! C2H5CHO+R1H=H2+B2CO+R11C2H5 4.0E13 0.0 4.2E3 !! C2H5CHO+R2OH=H2O+B2CO+R11C2H5 4.0E12 0.0 0.5E3 !! !***********reactions de iC4H8********! iC4H8+R2OH=iC3H7+HCHO 1.4E12 0.0 -1040.0 !(idem RF) iC4H8+R1H=>iC4H7+H2 3.5E5 2.5 2510 !(idem RF) iC4H8+R2OH=>iC4H7+H2O 6.0D+06 2.000 -298.0 ! MES 878!(idem RF) iC4H7+R1H=iC4H8 1.0E14 0.0 0.0 !! iC4H7+R3OOH=>R2OH+HCHO+tC3H5 1.0E15 -0.8 0.0 !! ! REACTIOnS DES ESPECES nOn OXYGENES En C5! !***************Reactions of C5H7Y and iC5H7Y (CH2=CH-CH=CH-CH2•, CH2=C(CH2•)-CH=CH2) !*****stablilises par resonnance! C5H7Y+R1H=C5H8 1.0E14 0.0 0.0 !Estimated! iC5H7Y+R1H=iC5H8 1.0E14 0.0 0.0 !Estimated! iC5H7Y=aC3H4+R10C2H3V 2.0E13 0.0 54.512E3 !MF DHr (thergas)=67.02 correlation Baptiste 0.6*DH+14.3 !*************Reactions of iC5H8 and C5H8 (CH2=C (CH3)-CH-CH2, CH2=CH-CH=CH-CH3)! C5H8+R1H=C5H7Y+H2 1.7E+05 2.50 2.5E3 !Estimated! C5H8+R4CH3=C5H7Y+CH4 2.2E+00 3.50 5.67E3 !Estimated! C5H8+R2OH=H2O+C5H7Y 3.0E6 2.0 -0.298E3 !Estimated! iC5H8+R1H=iC5H7Y+H2 1.7E+05 2.50 2.5E3 !Estimated! iC5H8+R4CH3=iC5H7Y+CH4 2.2E+00 3.50 5.67E3 !Estimated! iC5H8+R2OH=H2O+iC5H7Y 3.0E6 2.0 -0.298E3 !Estimated! !*******Reactions of C5H9Y (CH2=CH-CH•-CH2-CH3) C5H9Y=R1H+C5H8 3.0E13 0.0 50.5E3 !Estimated HEYBERGER! C5H9Y+R1H=H2+C5H8 1.8E13 0.0 0.0 !asTSANG 91! C5H9Y+R1H=C5H10 2.0E13 0.0 0.0 ! Estimated TSANG ! !****************Reactions of iC5H9 (CH2•-CH(CH3)-CH=CH2)! iC5H9=iC5H9Y 1.7E09 1 38.1E3 !Estimated iC5H9=C3H6Y+R10C2H3V 2.0E13 0.0 35.5E3 !Estimated! iC5H9=iC5H8+R1H 1.6E13 0.0 34.3E3 !Estimated! !****************Reactions of iC5H9Y (CH3-C•(CH3)-CH=CH2)! iC5H9Y=iC5H8+R1H 1.0E13 0.0 51.5E3 !Estimated iC5H9Y+R1H=H2+iC5H8 1.8E13 0.0 0.0 !asTSANG 91! iC5H9Y+R1H=iC5H10 2.0E13 0.0 0.0 ! Estimated TSANG ! iC5H9Y+C3H5Y=iC5H8+C3H6Y 8.4E10 0.0 -0.3E3 !! iC5H9Y+iC5H9Y=iC5H8+iC5H10 8.4E10 0.0 -0.3E3 !! !*********Reactions of C5H10 and iC5H10 (CH2=CH-CH2-CH2-CH3, CH3-CH (CH3)-CH=CH2) C5H10+R1H=C5H9Y+H2 5.4E4 2.5 -1.9E3 !Estimated! C5H10+R4CH3=C5H9Y+CH4 1.0E11 0.0 7.3E3 !Estimated! C5H10+R2OH=C5H9Y+H2O 3.0E6 2.0 -1.52E3 !Estimated! iC5H10+R1H=iC5H9Y+H2 2.5E4 2.5 -2.8E3 !Estimated! iC5H10+R4CH3=iC5H9Y+CH4 5.0E10 0.0 5.6E3 !Estimated! iC5H10+R2OH=iC5H9Y+H2O 1.3E6 2.0 -2.6E3 !Estimated! ! REACTIOnS DES ESPECES nOn OXYGEnES En C6! C6H4#+R1H=C6H5# 3.0E17 0.0 36.3E3 !WANG97!! C6H8#+R1H=H2+C6H7# 1.1E05 2.5 -1900 !thése de Dayma! C6H8#+R2OH=H2O+C6H7# 6.0E6 2.0 -1520 !thése de Dayma! C6H8#=C6H6#+H2 1.28E28 -4.94 49.3E3 !ellis! C6H10#=C6H9Z#+R1H 5.0E15 0.0 81.4E3 !! ! ajout Roda : reaction de decomposition !mf C6H9Z#=aC3H4+C3H5Y 2.0E13 0.0 33000 !HEYBERGER02 MF C6H9Z#=>C2H4Z+nC4H5 1.3e+13 0.000 35900.0 ! BH C6H9Z#=R1H+C6H8# 3.0e+13 0.000 50500.0 ! BH !***************************************************************************! !**********************************************************************************! !* MECHANISM FOR THE GAS PHASE OXIDATION OF CYCLOPENTENE *! !* *! !**********************************************************************************! !* PRIMARY MECHANISM OF THE OXIDATION OF CYCLOPENTENE *! !**********************************************************************************! !**********************************************************************! ! Reactions moleculaires! !**********************************************************************! C5H8#=C5H6#+H2 2.2E13 0.0 60000 !Lewis74! !**********************************************************************! ! Amorcages unimoleculaires! !**********************************************************************! C5H8-12=C5H8# 1.8E11 0.0 51.826E03 !Herzler et al 2001! C5H8-12=C5H8 2.2E14 0.0 67.366E03 !Herzler et al 2001! C5H8-12=C2H4Z+pC3H4 6.6E12 0.0 58.106E03 !Herzler et al 2001! !C5H8-12=pentyne 1.6E13 0.0 64.187E03 !Herzler et al 2001! !*********************************************************************************************** C5H7#+R1H=C5H8# 1.0E14 0.0 0 ! ALLARA ET SHAW)! C5H7#Y+R1H=C5H8# 1.0E14 0.0 0 ! ALLARA ET SHAW)! C5H7#V+R1H=C5H8# 1.0E14 0.0 0 ! ALLARA ET SHAW)! !**********************************************************************! ! Amorcages bimoléculaires! !*************************************************************************! C5H8#+O2=C5H7#+R3OOH 1.4E13 0.0 47.6E3 !Ingham 94! C5H8#+O2=C5H7#Y+R3OOH 2.8E12 0.0 35.6E3 !Ingham 94! C5H8#+O2=C5H7#V+R3OOH 4.E12 0.0 60.07E3 !Ingham 94! MF Ea(thergas) !**************************************************************************! !Réactions d'addition! !***************************************************************************! !C5H9#=R1H+C5H8# 4.4E+14 0.104 37300.0 !SIRJEAN06 R1H+C5H8#=C5H9# 1.0E+14 0.0 3.26E3 !heyberger02*4! !rev : 4.5E13 0.0 39000.0 !améliore le propene et propyne! R2OH+C5H8#=>2C2H4Z+R5CHO 2.7E+12 0.0 -1.1E3 !heyberger02 !**********************************************************************! ! Métathèses! !**********************************************************************! !Avec H! C5H8#+R1H=C5H7#+H2 9.0E06 2.0 5000 !BUDA05 C5H8#+R1H=C5H7#Y+H2 1.08E05 2.5 -1900 !HEYBERGER02 C5H8#+R1H=C5H7#V+H2 8.2E05 2.5 9790 !HEYBERGER02 !Avec OH! C5H8#+R2OH=C5H7#+H2O 2.6E06 2.0 -770 !BUDA05 C5H8#+R2OH=C5H7#Y+H2O 6.0E06 2.0 -1520 !HEYBERGER02 C5H8#+R2OH=C5H7#V+H2O 2.2E06 2.0 1450 !HEYBERGER02 !Avec CH3! C5H8#+R4CH3=C5H7#+CH4 2.0E11 0 9600 !BUDA05 C5H8#+R4CH3=C5H7#Y+CH4 2.0E11 0 7300 !HEYBERGER02 C5H8#+R4CH3=C5H7#V+CH4 1.96 3.5 11700 !HEYBERGER02 !Avec O! C5H8#+B1O=C5H7#+R2OH 2.6E13 0.0 5200 !BUDA05 C5H8#+B1O=C5H7#Y+R2OH 1.7E11 0.7 3250 !HEYBERGER02 C5H8#+B1O=C5H7#V+R2OH 1.2E11 0.7 7630 !HEYBERGER02 ! Avec C2H5 ! C5H8#+R11C2H5=C5H7#+C2H6 2.0E11 0.0 11000 !HEYBERGER02 C5H8#+R11C2H5=C5H7#Y+C2H6 8.8 3.5 4140 !HEYBERGER02 !***************************************************************************! !Isomérisations! !***************************************************************************! C5H7#=C5H7#Y 2.3E11 1.0 44100 !estimated O'Neal +5kcal/mol ! C5H7#V=C5H7#Y 6.67E12 0.0 49500 !THESEHEYBERGER +5kcal/mol ! !+5kcal/mol a cause de la presence du cycle en C5! !***************************************************************************! !Réactions par Béta-scission! !***************************************************************************! ! C5H7-1s(ch(.)//ch/ch2/ch//ch2), C5H7Y(ch2//ch/ch//ch/ch2(.)), C5H7-2t=ch2//ch/ch2/c(.)//ch2)! ! C5H7-3t(ch3/ch//c(.)/ch//ch2), C5H7-4t (ch3/c(.)//ch/ch//ch2), ! C5H7-5p(ch2(.)/ch2/ch2/c///ch)! ! C5H7-12-5p(ch2(.)/ch2/ch//c//ch2)! C5H7#=C5H7-1s 2.0E13 0.0 35500 !FROMHEYBERGER02 C5H7-1s=C2H2+C3H5Y 2.0E13 0.0 33000 !HEYBERGER02 C5H7#Y=C5H7Y 1.3E13 0.0 35900 !FROMHEYBERGER02 C5H7-1s=C5H7Y 3.4E13 0.0 34500 !THESEHEYBERGER C5H7-2t=C5H7Y 1.3E13 0.0 44500 !THESEHEYBERGER C5H7-3t=C5H7Y 5.0E13 0.0 37000 !THESEHEYBERGER C5H7-4t=C5H7Y 2.0E13 0.0 47000 !THESEHEYBERGER C5H7-2t=R10C2H3V+aC3H4 2.0E13 0.0 35500 !HEYBERGER02 C5H7-3t=R4CH3+C4H4 2.0E13 0.0 31500 !HEYBERGER02 C5H7-4t=R10C2H3V+pC3H4 2.0E13 0.0 38074 !HEYBERGER02 + MF DHr=39.624 correlation Baptiste E=0.6DHr+14.3 C5H7#V=C5H7-5p 2.0E13 0.0 33000 !FROMHEYBERGER02 C5H7#V=C5H7-12-5p 2.0E13 0.0 31000 !FROMHEYBERGER02 C5H7-5p=C2H4Z+C3H3 2.0E13 0.0 22500 !HEYBERGER02 C5H7-12-5p=C2H4Z+C3H3 2.0E13 0.0 35500 !HEYBERGER02 C5H7#=C5H6#+R1H 6.4E13 0.0 34800 !HEYBERGER02 C5H7#Y=C5H6#+R1H 3.0E13 0.0 50500 !HEYBERGER02! ! C5H9 ((.)ch2/ch2/ch2/ch//ch2) C5H9#=C5H9 2.0D+14 0.005 35600 !SIRJEAN05 C5H9=C3H5Y+C2H4Z 3.3D+13 0.000 22500 ! EXGAS C5H9=R1H+C5H8 3.0D+13 0.000 38000 ! EXGAS C5H9=C5H9Y 3.3E9 1.0 32350 !estimated O'Neal! C5H9+O2=>C5H8+R3OOH 1.6D+12 0.000 5000 ! EXGAS !********************************************************************************! !OXYDATIONS DES RADICAUX! !*******************************************************************************! C5H7#+O2=C5H6#+R3OOH 5.2E11 0.0 2500 ! TOUCHARD05 C5H7#Y+O2=C5H6#+R3OOH 1.58E12 0.0 15200 ! TOUCHARD05 !**********************************************************************************! !Terminaisons des radicaux allyliques! !**********************************************************************************! !C5H7#Y+R3OOH=R13CH2CHO+pC3H4+R2OH 1.0E15 -0.8 0.0 !HEYBERGER02 C5H7#Y+R3OOH=C2H4Z+CH2CHCO+R2OH 1.0E13 0.0 0.0 !asTSANG 91! C5H7#Y+R1H=C5H6#+H2 1.8E13 0.0 0.0 !asTSANG 91! C5H7#Y+R2OH=C5H6#+H2O 6.0E12 0.0 0.0 !asTSANG 91! C5H7#Y+R4CH3=MCP 5.0E12 0.0 0.0 !KINGAS !REACTIONS OF METHYLCYCLOPENTENE AND DERIVED RADICALS! ! MCP (c(#1)h2/ch2/ch//ch/ch(/ch3)/1) RMCP1 (c(#1)h(.)/ch2/ch//ch/ch(/ch3)/1) ! RMCPY1 (c(#1)h2/ch(.)/ch//ch/ch(/ch3)/1) RMCP2 (c(#1)h2/ch2/ch//ch/ch(/ch2(.))/1) ! RMCPY2 (c(#1)h2/ch2/ch//ch/c(.)(/ch3)/1) MCP+R1H=RMCP1+H2 9.0E06 2.0 5000 !BUDA05 MCP+R1H=RMCPY1+H2 5.0E04 2.5 -1900 !HEYBERGER02 MCP+R1H=RMCP2+H2 2.9E7 2.0 7.7E3 !BUDA05 MCP+R1H=RMCPY2+H2 2.5E04 2.5 -2790 !HEYBERGER-these MCP+R2OH=RMCP1+H2O 2.6E06 2.0 -770 !BUDA05 MCP+R2OH=RMCPY1+H2O 3.0E06 2.0 -1520 !HEYBERGER02 MCP+R2OH=RMCP2+H2O 2.7E6 2.0 0.45E3 !BUDA05 MCP+R2OH=RMCPY2+H2O 1.3E06 2.0 -2620 !HEYBERGER-these RMCP1=>C2H2+C4H7Y 2.0E13 0.0 31000 !HEYBERGER02 RMCP1=R4CH3+C5H6# 2.0E13 0.0 31000 !BUDA05 RMCP2=>C2H4Z+nC4H5 2.0E13 0.0 28700 !BUDA05 RMCP1+O2=MCPD+R3OOH 2.6E11 0.0 2500 !TOUCHARD05 RMCPY1+O2=MCPD+R3OOH 1.58E12 0.0 15200 !TOUCHARD05 RMCPY1+R1H=MCP 1.0E14 0.0 0.0 !ALLARA RMCPY2+R1H=MCP 1.0E14 0.0 0.0 !ALLARA !REACTIONS OF METHYLCYCLOPENTADIENE AND DERIVED RADICALS! ! MCPD (c(#1)h//ch/ch//ch/ch(/ch3)/1) RMCPDY (c(#1)h//ch/ch//ch/c(.)(/ch3)/1) ! RMCPD (c(#1)h//ch/ch//ch/ch(/ch2(.))/1) C5H5#+R4CH3=MCPD 0.5E13 0.0 0.0 !KINGAS ! MCPD+R1H=C5H6#+R4CH3 1.00E13 0.0 1.3E3 !MARINOV98! MCPD+R1H=RMCP1 2.6E13 0.0 3.2E3 !HEYBERGER02 MCPD+R1H=RMCPY1 2.6E13 0.0 3.2E3 !HEYBERGER02! !MCPD+R1H=RMCPD+H2 1.0E14 0.0 10.0E3 !LIFSHITZ05 MCPD+R1H=RMCPD+H2 2.9E7 2.0 7.7E3 !BUDA05 MCPD+R2OH=RMCPD+H2O 2.7E6 2.0 0.45E3 !BUDA05 !MCPD+R1H=RMCPDY+H2 1.0E14 0.0 10.0E3 !LIFSHITZ05 MCPD+R1H=RMCPDY+H2 2.5E4 2.5 -2.7E3 !THESEHEYBERGER MCPD+R2OH=RMCPDY+H2O 1.3E6 2.0 -2.7E3 !THESEHEYBERGER RMCPDY=RMCPD 3.0E12 0.0 50.4E3 !LIFSHITZ05 RMCPD=C6H7# 1.4E13 0.0 17.4E3 !LIFSHITZ05 !C6H6#+R1H=RMCPDY 2.39E27 -3.92 29.2E3 !MARINOV98! !C6H7#=RMCPDY 5.00E12 0.0 38.1E3 !MARINOV98! RMCPDY+R1H=MCPD 1.0E14 0.0 0.0 !ALLARA !REACTION GIVING TOLUENE! !MFbenzyl=C5H5C2H2 3.2E15 0.0 42.9E3 !-modif-fbl! !MFC5H5C2H2=C5H5#+C2H2 2.0E13 0.0 33000 !HEYBERGER02-modif-fbl! !benzyl=C5H5#+C2H2 1.0E16 0.0 70.0E3 !-modif-fbl! !rev : 2.77E12 0.0 3636.0 !MFC5H5#+C2H2=>benzyl 1.0E12 0.0 7000.0 !fitted-modif-fbl! !***************************************************************************! !**********************************************************************************! !* MECHANISM FOR THE GAS PHASE OXIDATION OF BENZENE *! !* *! !* efficiency coefficients for O2, CO, CO2, H2O, AR, C6H6# *! !**********************************************************************************! !* PRIMARY MECHANISM OF THE OXIDATION OF BENZENE *! !**********************************************************************************! !REACTIONS OF BENZENE MOLECULES! !***Umimolecular inititiation! C6H5#+R1H(+M)=C6H6#(+M) 1.0E14 0.0 0.0 !! LOW /6.6E75 -16.3 7.0E3/ TROE /1.0 0.1 585 6113/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ AR/0.35/ C6H6#/3.0/ !***Bimolecular inititiation! C6H6#+O2=C6H5#+R3OOH 6.0E13 0.0 63.4E3 !! !***additions! C6H6#+R1H=C6H7# 3.2E13 0.0 3.2E3 !! C6H6#+B1O=C6H5O#+R1H 2.8E13 0.0 4.91E3 !! C6H6#+R2OH=C6H5OH#+R1H 1.3E13 0.0 10.6E3 !! C6H6#+R9C2H=C6H5#C2H+R1H 5.0E13 0.0 0.0 !! C6H6#+R10C2H3V=styrene+R1H 7.9E11 0.0 6.4E3 !! !***Metatheses! !*modif Zhenyu*! !C6H6#+R1H=C6H5#+H2 6.0E8 1.8 16.8E3 !! C6H6#+R1H=C6H5#+H2 1.22E8 2.031 15.88E3 !calcul CBS-QB3 Fournet C6H6#+B1O=C6H5#+R2OH 2.0E13 0.0 14.7E3 !! !*modif Zhenyu*! !C6H6#+R2OH=C6H5#+H2O 1.6E8 1.42 1.45E3 !! C6H6#+R2OH=C6H5#+H2O 1.36E4 2.7 0.6196E3 !as toluene+R2OH=C6H4CH3+H2O !*modif Zhenyu*! !C6H6#+R3OOH=C6H5#+H2O2 5.5E12 0.0 28.9E3 !! C6H6#+R3OOH=C6H5#+H2O2 9.2E12 0.0 28.81E3 !as toluene+R3OOH=C6H4CH3+H2O2 !*modif Zhenyu*! !C6H6#+R4CH3=C6H5#+CH4 2.0E12 0.0 15.0E3 !! C6H6#+R4CH3=C6H5#+CH4 2.07E0 3.861 13.3E3 !calcul CBS-QB3 Fournet C6H6#+R11C2H5=C6H5#+C2H6 6.3E11 0.0 15.0E3 !! C6H5#+C3H6Y=C6H6#+C3H5Y 7.94E13 0.0 11.94E3 !MF C6H6#+nC4H5=C6H5#+C4H6Z2 6.3E11 0.0 15.0E3 !estimated! C6H6#+iC4H5=C6H5#+C4H6Z2 6.3E11 0.0 20.0E3 !estimated! !REACTIONS OF C6H7# RADICALS! !***Isomerization! C6H7#=lC6H7 2.5E14 0.7 41.8E3 !C2H2+nC4H5 2.0E13 0.0 50.0E3 !estimated! !Breaking of a Csp3-Csp2 bond in an allylic radical as proposed by HEYBERGER02! !***Oxidation! C6H7#+O2=C6H6#+R3OOH 7.9E11 0.0 9.9E3 !estimated! !Oxidation of an allylic radical as proposed by HEYBERGER02! !combimations! C6H7#+R1H=C6H8# 1.0E14 0.0 0.0 !estimated! !***Disproportionnations! C6H7#+R1H=C6H6#+H2 3.3E12 0.0 0.0 !! C6H7#+R2OH=C6H6#+H2O 1.0E13 0.0 0.0 !estimated! C6H7#+R4CH3=C6H6#+CH4 3.0E12 -0.32 -0.1E3 !estimated! C6H7#+C6H7#=C6H6#+C6H8# 8.4E10 0.0 -0.3E3 !estimated! !analogy with the disproprotionnations ofC3H5Y proposed by TSANG91! !REACTIONS OF C6H5# RADICALS! !***Isomerization! C6H5#=lC6H5 5.0E13 0.0 72.5E3 !! !lC6H5 = ch///c/ch//ch/ch//ch(.)! lC6H5=>2C2H2+R9C2H 2.0E13 0.0 51.0E3 !estimated! !DH298 =44kcal/mol, Eadd=7 kcal/mol! lC6H5=lC6H4+R1H 2.0E12 0.0 41.0E3 !estimated! !lC6H4 = ch///c/ch//ch/c///ch , DH298 =38kcal/mol, Eadd=3 kcal/mol! !from BRAUN89 at 1500 K! !***Reactions with O2! !C6H5#+O2=C6H5O2 2.2E19 -2.5 0.0 !estimated! C6H5#+O2=C6H5O#+B1O 2.6E13 0.0 6.1E3 !! C6H5#+O2=OC6H4O+R1H 3.0E13 0.0 9.0E3 !! !as the addition of oxygen to alkyl radicals proposed by GLAUDE99! !***Additions! C6H5#+C2H2=C6H5#C2H+R1H 4.0E13 0.0 10.1E3 !! C6H5#+C6H6#=biphenyl+R1H 5.6E12 -0.074 7.5E3 !! !***Combinations! C6H5#+B1O=C5H5#+B2CO 1.0E14 0.0 0.0 !! C6H5#+R2OH=C6H5OH# 1.0E13 0.0 0.0 !calculated! !toluene=C6H5#+R4CH3 1.0E16 0.0 97.0E3 !! !calculation by KINGAS! C6H5#+R5CHO=C6H5CHO 5.0E12 0.0 0.0 !estimated! C6H5#+R10C2H3V=styrene 5.0E12 0.0 0.0 !estimated! C6H5#+R11C2H5=etC6H5 5.0E12 0.0 0.0 !estimated! C6H5#+R3OOH=C6H5O#+R2OH 5.0E12 0.0 0.0 !estimated! !C6H5C3H3 n'intervient qu'ici !C6H5#+C3H3=C6H5C3H3 3.0E12 0.0 0.0 !! C6H5#+C6H5#=biphenyl 3.8E31 -5.75 7.9E3 !! !***disproportionnations! C6H5#+R2OH=C6H5O#+R1H 5.0E13 0.0 0.0 !! C6H5#+C6H7#=C6H6#+C6H6# 1.0E12 0.0 0.0 !! !REACTIONS OF PHENYLPEROXY RADICALS! !***Decomposition by beta-scission! !mfC6H5O2=OC6H4O+R1H 2.0E13 0.0 30.0E3 !estimated! !C6H5O2=C5H4O#+R5CHO 2.0E13 0.0 30.0E3 !estimated! !see DA COSTA01! C6H5#+O2=>C6H5O2 1.86E13 -0.217 -0.711 ! da silva 2008 C6H5O2=>C6H5#+O2 6.36E19 -1.372 48.740 ! da silva 2008 C6H5O#+B1O=>C6H5O2 2.81E13 -0.197 -1.935 ! da silva 2008 C6H5O2=>C6H5O#+B1O 1.27E15 -0.246 38.536 ! da silva 2008 !MF C6H5O2+R3OOH=C6H5OOH+O2 2.0E11 0.00 -1300 C6H5OOH=C6H5O#+R2OH 1.5E16 0.00 43000 !REACTIONS OF PHENOXY RADICALS! !***CO elimination! C6H5O#=B2CO+C5H5# 2.5E11 0.0 43.8E3 !! !***Combinations! !--C6H5O#+R1H(+M)=C6H5OH#(+M) 2.5E14 0.0 0.0 !! C6H5O#+R1H(+M)=C6H5OH#(+M) 1.0E14 0.0 0.0 !estimated! LOW /1.0E94 -21.84 13.9E3/ !! TROE /0.043 304 60000 5896/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ AR/0.35/ C6H6#/3.0/ C6H5O#+R1H=C5H6#+B2CO 1.1E53 -10.7 41.4E3 !! C6H5O#+B1O=OC6H4OH 2.6E10 0.47 0.8E3 !! C6H5O#+B1O=OC6H4O+R1H 8.5E13 0.0 0.0 !! C6H5O#+B1O=C5H5#+CO2 1.0E13 0.0 0.0 !! !REACTIONS OF HYDROXYPHENOXY RADICALS! !***CO elimination! OC6H4OH=B2CO+C5H4OH# 7.4E11 0.0 43.8E3 !estimated! !as for phenoxy radicals! !REACTIONS OF CYCLOPENTADIENYL RADICALS! !***Isomerization! C5H5#=lC5H5 1.0E14 0.0 45.5E3 !! !lC5H5 = ch///c/ch//ch/ch2(.), DH298 =31kcal/mol! !MF car lC5H6 n'intervient qu'ici !lC5H5+R1H=lC5H6 1.0E14 0.0 0.0 !estimated! lC5H5=C3H3+C2H2 2.0E13 0.0 50.0E3 !estimated! !DH298 =43kcal/mol, Eadd=7 kcal/mol! !***Reactions with O2! C5H5#+O2=R5CHO+C4H4O 1.2E19 -2.48 11.0E3 !! !***Combinations! C5H6# = C5H5# + R1H 5.0E15 0.00 7.87E4 ! MF C5H5#+B1O=C5H4O#+R1H 5.8E13 -0.02 0.02E3 !! C5H5#+B1O=>2C2H2+R5CHO 3.2E13 -0.17 0.44E3 !! C5H5#+R2OH=>C4H6Z2+B2CO 4e14 0.0 4500 ! [PENGLOAN- RODA] C5H5#+R2OH=C5H5OH# 1.0E13 0.0 0.0 !calculated! C5H5#+R3OOH=C5H5O#+R2OH 3.0E12 0.0 0.0 !calculated! !calculation by KINGAS! C5H5#+C5H5#=>C10H10# 2.0E12 0.0 0.0 !estimated! C10H10#=>C5H5#+C5H5# 3.2E15 0.0 57.5E3 !calculated! !***disproportionnations! C5H5#+R3OOH=>C5H6#+O2 2.5E9 1.0 3.5E3 !estimated! !estimated as for allylic radicals (HEYBERGER02)/10! !REACTIONS OF CYCLOPENTADIONYL RADICALS! !***Decompositions by beta-scission! C5H5O#=>2C2H2+R5CHO 2.0E13 0.0 30.0E3 !estimated! C5H5O#=C5H4O#+R1H 2.0E13 0.0 30.0E3 !estimated! !see DA COSTA01! !***Combinations! C5H5O#+R1H=C5H5OH# 1.0E14 0.0 0.0 !estimated! !***no disproportionnations considered! !REACTIONS OF HYDROXYCYCLOPENTADIENYL RADICALS! C5H4OH#+O2=C5H4O#+R3OOH 1.0E13 0.0 5.0E3 !estimated! C5H4OH#+R1H=C5H5OH# 1.0E14 0.0 0.0 !estimated! C5H4OH#+B1O=CO2+C2H2+R10C2H3V 3.2E13 -0.17 0.44E3 !estimated! !C5H4OH#+R3OOH=>R2OH+CO2+R10C2H3V+C2H2 3.0E12 0.0 0.0 ! estimated! C5H4OH#+R3OOH=>R2OH+R2OH+C5H4O# 3.0E12 0.0 0.0 ! mf C5H4OH#+R3OOH=>C5H5OH#+O2 2.5E9 1.0 3.5E3 !estimated! !Reactions derived from those of cyclopentadienyl radicals! C5H4OH#+C6H5O#=C5H4O#+C6H5OH# 1.0E12 0.0 0.0 !estimated! !**********************************************************************************! !* !* SECONDARY MECHANISM OF THE OXIDATION OF BENZENE!!* !**********************************************************************************! !REACTIONS OF ORTHOBENZOQUINONE! OC6H4O=>C5H4O#+B2CO 1.0E12 0.0 40.0E3 !! OC6H4O+R1H=>2B2CO+C2H2+R10C2H3V 5.2E13 0.0 3.2E3 !estimated! !estimated as the addition of H-atoms to four tertiary C (HEYBERGER02)! OC6H4O+R1H=>H2+2B2CO+C2H2+R9C2H 1.6E6 2.5 9.8E3 !estimated! OC6H4O+R2OH=>H2O+2B2CO+C2H2+R9C2H 4.4E6 2.0 1.4E3 !estimated! !estimated as the metathesis of 4 tertiary vinylic H-atoms (HEYBERGER02)! !REACTIONS OF PHENOL AND DERIVED RADICALS! C6H5OH#=C5H6#+B2CO 1.0E12 0.0 61.2E3 !! C6H5OH#+O2=R3OOH+C6H5O# 1.0E13 0.0 38.9E3 !! C6H5OH#+B1O=OC6H4OH+R1H 1.6E13 0.0 3.4E3 !estimated! !as the addition of O-atoms to toluene (DACOSTA01)! C6H5OH#+R1H=C6H5O#+H2 1.2E14 0.0 12.4E3 !! C6H5OH#+B1O=C6H5O#+R2OH 1.3E13 0.0 2.9E3 !! C6H5OH#+R2OH=C6H5O#+H2O 1.4E8 1.4 -0.96E3 !! C6H5OH#+R3OOH=C6H5O#+H2O2 1.0E12 0.0 10.0E3 !! C6H5OH#+R4CH3=C6H5O#+CH4 1.8E11 0.0 7.7E3 !! C6H5OH#+C6H5#=C6H5O#+C6H6# 4.9E12 0.0 4.4E3 !! !C6H5OH#+C5H5#=C6H5O#+C5H6# 4.9E11 0.0 9.4E3 !estimated! !C6H5OH#+C3H5Y=C6H5O#+C3H6Y 4.9E11 0.0 9.4E3 !estimated! !C6H5OH#+iC4H5=C6H5O#+C4H6Z2 4.9E11 0.0 9.4E3 !estimated! C6H5OH#+C5H5#=C6H5O#+C5H6# 2.67e14 0.0 25.238e3 !mf C6H5OH#+C3H5Y=C6H5O#+C3H6Y 2.67e14 0.0 25.238e3 !mf C6H5OH#+iC4H5=C6H5O#+C4H6Z2 2.67e14 0.0 25.238e3 !mf !A/10 and 5 kcal/mol more than C6H5# because of the stabilization! C6H5OH#+R1H=C6H4OH#+H2 1.7E14 0.0 16.0E3 !! C6H5OH#+B1O=C6H4OH#+R2OH 2.0E13 0.0 14.7E3 !estimated! C6H5OH#+R2OH=C6H4OH#+H2O 1.4E13 0.0 4.6E3 !! C6H5OH#+R3OOH=C6H4OH#+H2O2 4.0E11 0.0 28.9E3 !estimated! C6H5OH#+R4CH3=C6H4OH#+CH4 2.0E12 0.0 15.0E3 !estimated! !as the H-abstractions from benzene! C6H4OH#+O2=OC6H4OH+B1O 2.1E13 0.0 6.1E3 !estimated! !as for phenyl radicals (FRANCK94)! C6H4OH#+R1H=C6H5OH# 1.0E14 0.0 0.0 !estimated! C6H4OH#+R4CH3=HOC6H4CH3 5.0E12 0.0 0.0 !mf !REACTIONS OF CYCLOPENTADIENE AND DERIVED RADICALS! C5H6#+O2=>C5H5#+R3OOH 1.4E12 0.0 31.6E3 !! !C5H6#+R1H=C5H7# 5.2E13 0.0 3.2E3 !estimated! !estimated as the addition of H-atoms to four tertiary C (HEYBERGER02)! C5H6#+B1O=>C5H5O#+R1H 8.9E12 -0.15 590.0 !! C5H6#+R1H=C5H5#+H2 2.8E13 0.0 2.0E3 !! C5H6#+B1O=C5H5#+R2OH 4.8E4 2.7 1.1E3 !! C5H6#+R2OH=C5H5#+H2O 3.1E6 2.0 0.0 !! C5H6#+R3OOH=C5H5#+H2O2 1.1E4 2.6 12.9E3 !! C5H6#+R4CH3=C5H5#+CH4 1.8E-1 4.0 0.0 !! C5H6#+C3H5Y=C5H5#+C3H6Y 1.6E12 0.0 15.1E3 !astoluene! C5H6#+nC4H5=C5H5#+C4H6Z2 1.6E12 0.0 11.1E3 !astoluene! C5H6#+iC4H5=C5H5#+C4H6Z2 1.6E12 0.0 15.1E3 !astoluene! !C5H6#+C3H5Y=C5H5#+C3H6Y 6.0E12 0.0 0.0 !estimated! !C5H6#+nC4H5=C5H5#+C4H6Z2 6.0E12 0.0 0.0 !estimated! !C5H6#+iC4H5=C5H5#+C4H6Z2 6.0E12 0.0 0.0 !! !C5H7#=>C2H2+C3H5Y 2.0E13 0.0 35.5E3 !estimated! !Breaking of a Csp3-Csp2 bond in an alkenyl radical as proposed by HEYBERGER02! !C5H7#+O2=C5H6#+R3OOH 7.9E11 0.0 5.0E3 !estimated! !oxidation of an alkylic radical! !REACTIONS OF CYCLOPENTADIONE AND DERIVED RADICALS! C5H4O#=>2C2H2+B2CO 5.7E32 -6.76 68.5E3 !! !C5H4O#=B2CO+C4H4 1.00e12 0.0 53000 ! roda PENGLOAN! C5H4O#+R1H=B2CO+nC4H5 2.6E13 0.0 3.2E3 !estimated! !estimated as the addition of H-atoms to two tertiary C (HEYBERGER02)! C5H4O#+B1O=C4H4+CO2 1.0E13 0.0 2.0E3 !! C5H4O#+R1H=C5H3O#+H2 8.13E7 2.031 15.88E3 !MF idem C6H6#+R1H=C6H5#+H2 C5H4O#+B1O=C5H3O#+R2OH 1.4E13 0.0 14.7E3 !! C5H4O#+R2OH=C5H3O#+H2O 1.1E8 1.42 1.4E3 !! C5H3O#=>C2H2+B2CO+R9C2H 2.0E13 0.0 51.0E3 !estimated! !estimated as the decomposition of lC6H5! C5H3O#+O2=>CO2+C2H2+R12CHCOZ 9.7E58 -13.47 38.2E3 !! C5H5OH#+R1H=C5H5O#+H2 4.0E13 0.0 6.1E3 !! C5H5OH#+B1O=C5H5O#+R2OH 1.0E13 0.0 4.6E3 !! C5H5OH#+R2OH=C5H5O#+H2O 1.0E13 0.0 1.7E3 !! !Estimated from the same reaction for CH3OH! C5H5OH#+R1H=C5H4OH#+H2 1.4E13 0.0 2.0E3 !estimated! C5H5OH#+B1O=C5H4OH#+R2OH 4.8E4 2.7 1.1E3 !estimated! C5H5OH#+R2OH=C5H4OH#+H2O 1.5E6 2.0 0.0E3 !estimated! !estimated from the same reaction for cyclopentadiene! !REACTIONS OF VINYLKETENE! !additions decomposition C4H4O+R1H=>R10C2H3V+CH2COZ 1.3E13 0.0 3.0E3 !estimated! C4H4O+R1H=>C2H4Z+R12CHCOZ 1.3E13 0.0 3.0E3 !estimated! C4H4O+R1H=>sC3H5+B2CO 1.3E13 0.0 1.5E3 !estimated! C4H4O+R2OH=>C2H3CHO+R5CHO 1.4E12 0.0 -1.0E3 !estimated! C4H4O+R2OH=>CO2+C3H5Y 1.4E12 0.0 -1.0E3 !estimated! C4H4O+B1O=>R13CH2CHO+R12CHCOZ 6.0E4 2.56 -1.1E3 !estimated! C4H4O+B1O=>2CH2COZ 6.0E4 2.56 -1.1E3 !estimated! !estimated as the addition of radicals to a double bond (HEYBERGER02)! !metatheses/decomposition C4H4O+R1H=>C2H2+R12CHCOZ+H2 8.2E5 2.5 12.3E3 !estimated! C4H4O+R1H=>C3H3+B2CO+H2 4.1E5 2.5 9.8E3 !estimated! C4H4O+R2OH=>C2H2+R12CHCOZ+H2O 2.2E6 2.0 2.8E3 !estimated! C4H4O+R2OH=>C3H3+B2CO+H2O 1.1E6 2.0 1.5E3 !estimated! C4H4O+B1O=>C2H2+R12CHCOZ+R2OH 1.2E11 0.7 8.7E3 !estimated! C4H4O+B1O=>C3H3+B2CO+R2OH 6.0E10 0.7 8.7E3 !estimated! !estimated as the metatheses of vinylic H-atoms (HEYBERGER02)! !**********************************************************************************! !* *! !* MECHANISM FOR THE GAS PHASE OXIDATION OF TOLUENE *! !* *! !* efficiency coefficients for O2, CO, CO2, H2O, N2, AR, HE, C6H6# and toluene*! !* *! !**********************************************************************************! !**********************************************************************************! !* *! !* PRIMARY MECHANISM OF THE OXIDATION OF TOLUENE *! !* *! !**********************************************************************************! !********************************! !*REACTIONS OF TOLUENE MOLECULES*! !********************************! !**UMIMOLECULAR INITITIATIONS toluene=benzyl+R1H 2.09E15 0.0 87.51E3 !! Zhenyu toluene=C6H5#+R4CH3 2.66E16 0.0 97.88E3 ! Zhenyu !**BIMOLECULAR INITITIATION toluene+O2=benzyl+R3OOH 1.8E12 0.0 39.7E3 !! !toluene+O2=benzyl+R3OOH 2.18e7 2.50 46045 !mf! !**ADDITIONS toluene+R1H=C6H6#+R4CH3 5.67E8 1.43 5.65E3 !Calcul CBS-QB3 Fournet Zhenyu toluene+B1O=OC6H4CH3+R1H 1.7E13 0.0 3.6E3 !! !toluene+R2OH=HOC6H4CH3+R1H 2.3E12 0.0 -0.36E3 !! toluene+R2OH=HOC6H4CH3+R1H 1.3E13 0.0 10.6E3 !as benzene! toluene+R2OH=C6H5OH#+R4CH3 7.83E2 2.884 3.2193E3 !Seta V Nakajima V Miyoshi JPCA 2006 Zhenyu !toluene+R2OH=C6H5OH#+R4CH3 1E5 2.58 1134.0 !Olive as benzene+OH !**METATHESES !**METATHESES WITH ABSTRACTION OF BENZYLIC H-ATOM toluene+R1H=benzyl+H2 2.92E6 2.372 5.81E3 !Calcul CBS-QB3 Fournet Zhenyu toluene+B1O=benzyl+R2OH 6.3E11 0.0 0.0 !! toluene+R2OH=benzyl+H2O 5.2E09 1.0 0.87E3 !! toluene+R3OOH=benzyl+H2O2 4.0E11 0.0 14.0E3 !! toluene+R4CH3=benzyl+CH4 3.91E0 3.76 6.98E3 !Calcul CBS-QB3 Fournet Zhenyu ! ajout MF toluene+R7CH3O=benzyl+CH3OH 2.12E+10 0.0 3000.0 !PITZ2001 toluene+R8CH3OO=benzyl+CH3OOH 1.02E+04 2.5 12339.3 !PITZ2001 !toluene+R5CHO=benzyl+HCHO 3.77E13 0.0 23.7874E3 !MEHL 09 Zhenyu benzyl+HCHO = toluene+R5CHO 1.26e8 1.9 18.183E3 benzyl+CH3CHO = toluene+R14CH3CO 1.26e8 1.9 18.183E3 toluene+R10C2H3V=benzyl+C2H4Z 4.0e12 0.0 8.0e3 !! toluene+C3H5Y=benzyl+C3H6Y 1.6E12 0.0 15.1E3 !! toluene+C3H3=benzyl+pC3H4 1.6E12 0.0 15.1E3 !! toluene+iC4H5=benzyl+C4H6Z2 1.6E12 0.0 15.1E3 !! toluene+nC4H5=benzyl+C4H6Z2 1.6E12 0.0 11.1E3 !! toluene+C5H5#=benzyl+C5H6# 1.6E11 0.0 15.1E3 !! !(a) :Rate constant taken equal to that of the H-abstraction with methyl radicals proposed ! !by COLKETT94 with A divided by 10 for cyclic radicals ! ! and with an activation energy 4 kcal/mol higher for resonnance stabilised radicals! !ajout MF toluene+C6H5O2=benzyl+C6H5OOH 1.02E+04 2.5 12339.3 !PITZ2001 toluene+C6H5#=benzyl+C6H6# 7.9E13 0.0 12.0E3 !! toluene+C6H5O#=benzyl+C6H5OH# 1.6E11 0.0 15.1E3 !! peut etre trop rapide toluene+C6H4CH3=benzyl+toluene 7.9E13 0.0 12.0E3 !! toluene+OC6H4CH3=benzyl+HOC6H4CH3 1.6E11 0.0 15.1E3 !! toluene+C6H5CH2OO=benzyl+C6H5CH2OOH 4.0E11 0.0 14.0E3 !! toluene+C6H5CH2O=benzyl+C6H5CH2OH 1.6E11 0.0 11.1E3 !! toluene+HOC6H4CH2=benzyl+HOC6H4CH3 1.6E11 0.0 15.1E3 !! !(b) :Rate constant taken equal to that of the H-abstraction with phenyl radicals proposed ! !by HECKMANN96! !(c) :Rate constant taken equal to that of the H-abstraction with HO2 radicals proposed ! !by BAULCH94! !**METATHESES WITH ABSTRACTION OF PHENYLIC H-ATOM! toluene+R1H=C6H4CH3+H2 1.22E08 2.031 15.88E3 !as C6H6#+R1H=C6H5#+H2 CBS-QB3 Fournet Zhenyu toluene+B1O=C6H4CH3+R2OH 2.0E13 0.0 14.7E3 !! toluene+R2OH=C6H4CH3+H2O 1.36E4 2.7 0.6196E3 !! in Sakai07 Zhenyu toluene+R3OOH=C6H4CH3+H2O2 9.2E12 0.0 28.81E3 !! in Sakai07 Zhenyu toluene+R4CH3=C6H4CH3+CH4 2.07E0 3.861 13.3E3 !as C6H6#+R4CH3=C6H5#+CH4 CBS-QB3 Fournet Zhenyu !******************************! !*REACTIONS OF BENZYL RADICALS*! !******************************! !**DECOMPOSITION BY BETA-SCISSION benzyl=>C5H5#+C2H2 6.0E13 0.0 70.0E3 !! benzyl=>C3H3+C4H4 2.0E14 0.0 83.6E3 !! !**REACTIONS WITH OXYGEN benzyl+O2=C6H5CH2OO 4.6E11 0.0 -377.0 !! benzyl+O2=C6H5CH2O+B1O 6.3E12 0.0 40.0E3 !! !**TERMINATION REACTIONS benzyl+B1O=C6H5#+HCHO 3.5E13 0.0 0.0 !! benzyl+B1O=C6H5CHO+R1H 1.0E14 0.0 0.0 !! !(e) : This rate constant is that proposed by divided by 4 !(LINSTEDT96?? has used 3.5E13)! benzyl+R8CH3OO=>C6H5CH2O+R7CH3O 5.0E12 0.0 0.0 benzyl+R17C2H5OO=>C6H5CH2O+R15C2H5O 5.0E12 0.0 0.0 benzyl+R2OH=C6H5CH2OH 2.0E13 0.0 0.0 !! !MFbenzyl+R3OOH=C6H5CH2OOH 5.0E12 0.0 0.0 !! benzyl+R3OOH=C6H5CH2OOH 8.21E4 2.20 -5.13E3 !MF! 2benzyl=bibenzyl 5.01E12 0.0 0.454E3 !! in Sakai07 Zhenyu etC6H5 = benzyl + R4CH3 6.1e15 0.0 75120 !! !*************************************! !*REACTIONS OF METHYL PHENYL RADICALS*! !*************************************! !**reactions with oxygen !mfC6H4CH3+O2=OC6H4CH3+B1O 2.6E13 0.0 6.1E3 !! !mfC6H4CH3+O2=OC6H4O+R4CH3 3.0E13 0.0 9.0E3 !! !(f) : Rate constant taken equal to that of the similar reaction in the case of phenyl! !radicals! !ajout mf C6H4CH3+O2=>OOC6H4CH3 3.72E13 -0.22 -711 !2008DAS/BOZ3566-3575 OOC6H4CH3=>C6H4CH3+O2 6.36E19 -1.372 48.74E3 !2008DAS/BOZ3566-3575 OOC6H4CH3=>OC6H4CH3+B1O 1.27E15 -0.25 3.85E4 !2008DAS/BOZ3566-3575 OOC6H4CH3=>OC6H4O+R4CH3 5.0E11 0.00 46400 ! !***termination reactions! C6H4CH3+R1H=toluene 1.0E14 0.0 0.0 !! !(g) : Rate constant taken equal to that of the recombination of H atoms with alkyl ! !radicals as proposed by Allara! C6H4CH3+B1O=OC6H4CH3 1.0E14 0.0 0.0 !! C6H4CH3+R2OH=HOC6H4CH3 1.0E13 0.0 0.0 !! C6H4CH3+R4CH3=C8H10# 1.2E06 1.96 -3.7E3 !! !(fbis) : Rate constant taken equal to that of the similar reaction in the case of phenyl! !radicals: Rao, skinner, 1989 J.P.C. (93,1864)! C6H4CH3+R3OOH=OC6H4CH3+R2OH 5.0E12 0.0 0.0 !! C6H4CH3 +R1H = benzyl + R1H 1.0E13 0.0 0.0 !! !*************************************! !*REACTIONS OF BENZYL PEROXY RADICALS*! !*************************************! !**isomerisation-decomposition reactions C6H5CH2OO=C6H5CHO+R2OH 3.4E9 1.0 37.5E3 !! !(h) : Rate constant of the isomerisation :! !A = ekbT/h x rpd x exp ((Dnirotx3.5)/R), Ea = 23 (4 membered transition ring)! !+ 14.5 (secondary allylic H-atom)! !**Combination reactions !MF C6H5CH2OO+R1H=C6H5CH2OOH 1.0E14 0.0 0.0E3 !! !**dispropotionnation reactions! C6H5CH2OO+R3OOH=C6H5CH2OOH+O2 2.0E11 0.0 -1.3E3 !! 2C6H5CH2OO=C6H5CH2OH+C6H5CHO+O2 1.4E10 0.0 -725.0 !! C6H5CH2OO+C6H5CH2OO=2C6H5CH2O+O2 6.3E10 0.0 -725.0 !! !(i) : Rate constant taken equal to that the disproportionnation of peroxyalkyl radicals ! !as proposed by Warth! ! ajout MF C6H5CH2OO+R1H=C6H5CH2O+R2OH 3.80E14 -0.19 1.89E3 ! C6H5CH2OO+R1H=C6H5CH2OOH 4.35e60 -15.92 11.40E3 ! C6H5CH2OO+R1H=benzyl+R3OOH 1.96E4 2.47 1.43E3 ! !*************************************! !*REACTIONS OF BENZYL ALCOXY RADICALS*! !*************************************! !**Decomposition by beta-scission ************ !C6H5CH2O=R1H+C6H5CHO 2.0E13 0.0 27.5E3 !! INHIBE !C6H5CH2O=C6H5#+HCHO 2.0E13 0.0 27.5E3 !! ACCELERE !DH = 23.59 kcal/mol! !(j) For these beta-scissions involving the breaking of a C-C or a C-H bond, A-factor ! !is an average value for beta-scissions [Heyberger] and activation energies have been! ! estimated from thermochemistry and to obtain the best results! C6H5CH2O=R1H+C6H5CHO 5.26E28 -5.081 22.25E3 !mf! C6H5CH2O=C6H6#+R5CHO 2.37E32 -6.095 28.81E3 !mf! C6H5CH2O=C6H5#+HCHO 7.21E33 -6.21 36.85E3 !mf! !C6H5CH2O=R1H+C6H5CHO 1.00e14 0.00 2.91e4 !mf! !C6H5CH2O=C6H5#+HCHO 1.46e20 -2.00 3.51e4 !mf! !***reactions with oxygen C6H5CH2O+O2=R3OOH+C6H5CHO 6.0E10 0.0 1.6E3 !! !(k) : Rate constant taken equal to that of the similar reaction in the case of ethoxy! !radicals as proposed by BAULCH92! !*******************************! !*REACTIONS OF CRESOXY RADICALS*! !*******************************! !**OC6H4CH3=HOC6H4CH2 2.9E9 1.0 3.2E3 !! !(h') : Rate constant of the isomerisation :! !A = ekbT/h x rpd x exp ((Dnirotx3.5)/R), Ea = 5.9 + 5 (5 membered transition ring)! !+ 7.3 (primary alkyllic H-atom by CH3O)! !OC6H4CH3=HOC6H4CH2 1.1E9 1.0 22.9E3 ! ! A x2/5 only for ortho isomere, Ea= 5.9(RSE)+17 (H allylique p by ROO. close bde) !**CO elimination with rearrangement !OC6H4CH3=>R1H+C6H6#+B2CO 7.5E11 0.0 43.8E3 !! OC6H4CH3=>R1H+C6H6#+B2CO 3.0E11 0.0 43.8E3 !! !OC6H4CH3=>R10C2H3V+C4H4+B2CO 3.0E11 0.0 43.8E3!! !OC6H4CH3=>C2H2+iC4H5+B2CO 3.0E11 0.0 43.8E3 !! OC6H4CH3=>C2H2+C4H4+R1H+B2CO 3.0E11 0.0 43.8E3 !! OC6H4CH3=>C3H3+aC3H4+B2CO 1.5E11 0.0 43.8E3 !! !**termination reactions! OC6H4CH3+R1H=HOC6H4CH3 1.0E14 0.0 0.0E3 !! !**********************************************************************************! !* *! !* SECONDARY MECHANISM OF THE OXIDATION OF TOLUENE *! !* *! !**********************************************************************************! !************************************************! !*REACTIONS OF BENZALDEHYDE AND DERIVED RADICALS*! !************************************************! ! Amorcage !C6H5CHO+O2=C6H5CO+R3OOH 2.0E13 0.0 38.9E3 !! C6H5CHO+O2=C6H5CO+R3OOH 7.0E11 0.0 39.5E3 !RODA RODA C6H5CHO = C6H5CO + R1H 3.98E15 0.0 83.74E3 !NIST GRELA86! ! Addition C6H5CHO+R1H=C6H6#+R5CHO 5.8E13 0.0 8.1E3 !! !(m) : Rate constant taken equal to that of the same reaction in the case of toluene! ! Metatheses C6H5CHO+R1H=C6H5CO+H2 4.0E13 0.0 3.2E3 !! !(n) : Rate constant estimated from the parameters proposed by WARNATZ84 for acetaldehyde! !with an activation energy 1 kcal/mol lower due to the resonnance stabilisation of the! ! obtained radical! C6H5CHO+B1O=C6H5CO+R2OH 6.0E12 0.0 1.8E3 !! C6H5CHO+R2OH=C6H5CO+H2O 7.8E12 0.0 0.0 !! C6H5CHO+R3OOH=C6H5CO+H2O2 3.0E12 0.0 11.0E3 !! C6H5CHO+R4CH3=C6H5CO+CH4 2.0E-6 5.6 2.5E3 !MF ! C6H5CHO+R11C2H5=C6H5CO+C2H6 1.3E12 0.0 7.5E3 !! !(o) : Rate constant estimated from the parameters proposed by BAULCH94 (HO2, CH3) and by ! !HOLHEIN70 (C2H5) for acetaldehyde with an activation energy 1 kcal/mol lower due to the ! !resonnance stabilisation of the obtained radical! C6H5CHO+C3H5Y=C6H5CO+C3H6Y 1.3E12 0.0 11.5E3 !! C6H5CHO+iC4H5=C6H5CO+C4H6Z2 1.3E12 0.0 11.5E3 !! C6H5CHO+nC4H5=C6H5CO+C4H6Z2 1.3E12 0.0 7.5E3 !! C6H5CHO+benzyl=toluene+C6H5CO 1.3E11 0.0 11.5E3 ! C6H5CHO+C6H5O#=C6H5CO+C6H5OH# 1.3E11 0.0 11.5E3 ! C6H5CHO+OC6H4CH3=C6H5CO+HOC6H4CH3 1.3E11 0.0 11.5E3 ! C6H5CHO+C5H5#=C6H5CO+C5H6# 1.3E11 0.0 11.5E3 ! !(p) :Rate constant taken equal to that of the H-abstraction with ethyl radicals ! ! with A divided by 10 for cyclic radicals and with an activation energy ! !4 kcal/mol higher for resonnance stabilised radicals! C6H5CHO+HOC6H4CH2=C6H5CO+HOC6H4CH3 1.3E11 0.0 11.5E3 ! C6H5CHO+C6H5#=C6H5CO+C6H6# 1.3E11 0.0 11.5E3 ! C6H5CO=C6H5#+B2CO 4E14 0.0 29.5e3 !! !Author(s): Solly, R.K.; Benson, S.W. !Title: Kinetics of the gas-phase unimolecular decomposition of the benzoyl radical !Journal: J. Am. Chem. Soc. !Volume: 93 !Page(s): 2127 !Year: 1971 !***********************************! !*REACTIONS OF BENZYL HYDROPEROXYDE*! !***********************************! !MFC6H5CH2OOH=C6H5CH2O+R2OH 1.5E16 0.0 42.0E3 !! !(r) : Rate constant taken equal to that the decomposition of hydroperoxide species ! ! proposed by Bounaceur ! !MFC6H5CH2OOH=C6H5CH2O+R2OH 2.03E47 -10.27 50.71E3 ! C6H5CH2OOH=C6H5CH2O+R2OH 3.29E13 0.42 39.89E3 !MF C6H5CH2OOH=C6H5CHO+H2O 7.45E8 1.19 46.04E3 !MF !******************************************! !*REACTIONS OF CRESOL AND DERIVED RADICALS*! !******************************************! ! amorcage HOC6H4CH3+O2=OC6H4CH3+R3OOH 1.0E13 0.0 38.9E3 !! ralenti !A=1E13 pour phenol! !(s) : Rate constant taken equal to that of the same reaction for phenol ! !HOC6H4CH3+O2=HOC6H4CH2+R3OOH 2.1E13 0.0 38.0E3 !! HOC6H4CH3+O2=HOC6H4CH2+R3OOH 2.1E12 0.0 38.6E3 !RODA ! ! addition HOC6H4CH3+R1H=C6H5OH#+R4CH3 5.8E13 0.0 8.1E3 !! !(t) : Rate constant taken equal to that of the same reaction for toluene ! !HOC6H4CH2+B1O=C6H4OH#+HCHO 8E13 0.0 0.0 ! metatheses HOC6H4CH3+R1H=OC6H4CH3+H2 1.2E14 0.0 12.4E3 !! HOC6H4CH3+B1O=OC6H4CH3+R2OH 1.3E13 0.0 2.9E3 !! HOC6H4CH3+R2OH=OC6H4CH3+H2O 1.4E8 1.4 -0.96E3 !! HOC6H4CH3+R3OOH=OC6H4CH3+H2O2 1.0E12 0.0 10.0E3 !! HOC6H4CH3+R4CH3=OC6H4CH3+CH4 1.8E11 0.0 7.7E3 !! HOC6H4CH3+C6H5#=OC6H4CH3+C6H6# 4.9E12 0.0 4.4E3 !! HOC6H4CH3+C5H5#=OC6H4CH3+C5H6# 4.9E11 0.0 9.4E3 !! HOC6H4CH3+C3H5Y=OC6H4CH3+C3H6Y 4.9E11 0.0 9.4E3 !! HOC6H4CH3+iC4H5=OC6H4CH3+C4H6Z2 4.9E11 0.0 9.4E3 !! HOC6H4CH3+C6H5O#=OC6H4CH3+C6H5OH# 4.9E11 0.0 9.4E3 !! HOC6H4CH3+R1H=HOC6H4CH2+H2 1.2E14 0.0 8.4E3 !! HOC6H4CH3+B1O=HOC6H4CH2+R2OH 6.3E11 0.0 0.0 !! HOC6H4CH3+R2OH=HOC6H4CH2+H2O 5.2E9 1.0 0.87E3 !! HOC6H4CH3+R3OOH=HOC6H4CH2+H2O2 4.0E11 0.0 14.0E3 !! HOC6H4CH3+R4CH3=HOC6H4CH2+CH4 1.6E12 0.0 11.1E3 !! HOC6H4CH3+C3H5Y=HOC6H4CH2+C3H6Y 1.6E12 0.0 15.1E3 !! HOC6H4CH3+C3H3=HOC6H4CH2+pC3H4 1.6E12 0.0 15.1E3 !! HOC6H4CH3+iC4H5=HOC6H4CH2+C4H6Z2 1.6E12 0.0 15.1E3 !! HOC6H4CH3+nC4H5=HOC6H4CH2+C4H6Z2 1.6E12 0.0 11.1E3 !! HOC6H4CH3+C5H5#=HOC6H4CH2+C5H6# 1.6E11 0.0 15.1E3 !! HOC6H4CH3+C6H5#=HOC6H4CH2+C6H6# 7.9E13 0.0 12.0E3 !! HOC6H4CH3+C6H5O#=HOC6H4CH2+C6H5OH# 1.6E11 0.0 15.1E3 !! HOC6H4CH3+C6H4CH3=HOC6H4CH2+toluene 7.9E13 0.0 12.0E3 !! HOC6H4CH3+OC6H4CH3=HOC6H4CH2+HOC6H4CH3 1.6E11 0.0 15.1E3 !! HOC6H4CH3+C6H5CH2OO=HOC6H4CH2+C6H5CH2OOH 4.0E11 0.0 14.0E3 !! HOC6H4CH3+C6H5CH2O=HOC6H4CH2+C6H5CH2OH 1.6E11 0.0 11.1E3 !! HOC6H4CH2+O2=HOC6H4CH2OO 4.6E11 0.0 -377.0 !! HOC6H4CH2+O2=HOC6H4CH2O+B1O 6.3E12 0.0 40.0E3 !! HOC6H4CH2+R3OOH=HOC6H4CH2O+R2OH 5.0E12 0.0 0.0 !! !(u) : Rate constant taken equal to that of the same reaction for benzyl radicals ! HOC6H4CH2+R1H=HOC6H4CH3 1.0E14 0.0 0.0 !! HOC6H4CH2+R4CH3=C6H5OH#+C2H4Z 5.0E12 0.0 0.0 !! HOC6H4CH2OO=C6H4OHCHO+R2OH 3.4E9 1.0 37.5E3 !! !(v) : Rate constant taken equal to that of the same reaction for benzyl peroxy radicals ! HOC6H4CH2O=R1H+C6H4OHCHO 2.0E13 0.0 27.5E3 !! HOC6H4CH2O=C6H4OH#+HCHO 2.0E13 0.0 27.5E3 !! HOC6H4CH2O+O2=R3OOH+C6H4OHCHO 6.0E10 0.0 1.6E3 !! !(w) : Rate constant taken equal to that of the same reaction for benzyl alcoxy radicals ! C6H4OHCHO+R1H=C6H4OHCO+H2 4.0E13 0.0 3.2E3 !! C6H4OHCHO+B1O=C6H4OHCO+R2OH 6.0E12 0.0 1.8E3 !! C6H4OHCHO+R2OH=C6H4OHCO+H2O 7.8E12 0.0 0.0 !! C6H4OHCHO+R3OOH=C6H4OHCO+H2O2 3.0E12 0.0 11.0E3 !! C6H4OHCHO+R4CH3=C6H4OHCO+CH4 2.0E-6 5.6 1.5E3 !! !(x) : Rate constant taken equal to that of the same reaction for benzaldehyde ! C6H4OHCO=C6H4OH#+B2CO 2.0E13 0.0 30.5E3 ! !(y) : Rate constant taken equal to that of the same reaction for C6H5CO radicals ! !************************************************! !*REACTIONS OF BENZYLALCOOL AND DERIVED RADICALS*! !************************************************! C6H5CH2OH+O2=R3OOH+C6H5CHOH 1.4E12 0.0 34.0E3 !RODA ! !C6H5CH2OH+O2=C6H5CH2O+R3OOH 2.0E14 0.0 41.4E3 !! C6H5CH2OH+R1H=C6H6#+R6CH2OH 5.8E13 0.0 8.1E3 !! C6H5CH2OH+R1H=C6H5CHOH+H2 8.0E13 0.0 6.4E3 !! C6H5CH2OH+B1O=C6H5CHOH+R2OH 4.2E11 0.0 -2.0E3 !! C6H5CH2OH+R2OH=C6H5CHOH+H2O 3.5E9 1.0 -1.13E3 !! C6H5CH2OH+R3OOH=C6H5CHOH+H2O2 2.7E11 0.0 12.0E3 !! C6H5CH2OH+R4CH3=C6H5CHOH+CH4 1.1E12 0.0 9.1E3 !! C6H5CH2OH+C3H5Y=C6H5CHOH+C3H6Y 1.1E12 0.0 13.1E3 !! C6H5CH2OH+iC4H5=C6H5CHOH+C4H6Z2 1.1E12 0.0 13.1E3 !! C6H5CH2OH+nC4H5=C6H5CHOH+C4H6Z2 1.112 0.0 13.1E3 !! C6H5CH2OH+C6H5#=C6H5CHOH+C6H6# 5.2E13 0.0 10.0E3 !! C6H5CH2OH+C6H4CH3=C6H5CHOH+toluene 5.2E13 0.0 10.0E3 !! C6H5CH2OH+C6H5O#=C6H5CHOH+C6H5OH# 1.1E11 0.0 13.1E3 !! C6H5CH2OH+benzyl=C6H5CHOH+toluene 1.1E11 0.0 13.1E3 !! C6H5CH2OH+OC6H4CH3=C6H5CHOH+HOC6H4CH3 1.1E11 0.0 13.1E3 !! C6H5CH2OH+HOC6H4CH2=C6H5CHOH+HOC6H4CH3 1.1E11 0.0 13.1E3 !! C6H5CH2OH+C5H5#=C6H5CHOH+C5H6# 1.1E11 0.0 13.1E3 !! !t': estimated as toluene with A x(2/3) to take into account the number of abstractable ! !H atoms and Ea -2 kcal/mol due to the OH substitution! C6H5CHOH=C6H5CHO+R1H 2.0E13 0. 36.373E3 !MF DHr=36.79 correlation baptiste E=0.6*DHr+14.3 !R15C2H5O=CH3CHO+R1H 2.0E14 0. 23.3E3 !(243,-243)! !************************************************! !*REACTIONS OF ETHYLBENZENE AND DERIVED RADICALS*! !************************************************! !** Amorçages monomoléculaires etC6H5 = R1H + C8H9# 4.3E14 0.0 83.6E3 !! !** Amorçages bimoléculaires etC6H5+O2=C8H9#+R3OOH 1.4E12 0.0 34.0E3 !! etC6H5+O2=C8H9#-1+R3OOH 1.2E13 0.0 49.0E3 !! !** Additions ipso etC6H5+R1H=C6H6#+R11C2H5 5.8E13 0.0 8.1E3 !! !** Metatheses etC6H5+R1H=C8H9#+H2 8.0E13 0.0 6.4E3 !! etC6H5+B1O=C8H9#+R2OH 4.2E11 0.0 -2.0 !! etC6H5+R2OH=C8H9#+H2O 3.5E9 1.0 -1.13E3 !! etC6H5+R3OOH=C8H9#+H2O2 2.7E11 0.0 12.0E3 !! etC6H5+R4CH3=C8H9#+CH4 1.1E12 0.0 9.1E3 !! etC6H5+C3H5Y=C8H9#+C3H6Y 1.1E12 0.0 13.1E3 !! etC6H5+iC4H5=C8H9#+C4H6Z2 1.1E12 0.0 13.1E3 !! etC6H5+nC4H5=C8H9#+C4H6Z2 1.1E12 0.0 13.1E3 !! etC6H5+C6H5O#=C8H9#+C6H5OH# 1.1E11 0.0 13.1E3 !! etC6H5+benzyl=C8H9#+toluene 1.1E11 0.0 13.1E3 !! etC6H5+OC6H4CH3=C8H9#+HOC6H4CH3 1.1E11 0.0 13.1E3 !! etC6H5+HOC6H4CH2=C8H9#+HOC6H4CH3 1.1E11 0.0 13.1E3 !! etC6H5+C5H5#=C8H9#+C5H6# 1.1E11 0.0 13.1E3 !! !t": estimated as toluene with A x(2/3) to take into account the number of abstractable ! !H atoms and Ea -2 kcal/mol due secondary H atoms instead of primary! etC6H5+R1H=C8H9#-1+H2 7.2E8 1.5 6.79E3 !MF correlation Dean-Bozzelli 2000 etC6H5+B1O=C8H9#-1+R2OH 5.1E8 1.5 5.05E3 !MF correlation Dean-Bozzelli 2000 etC6H5+R2OH=C8H9#-1+H2O 3.6E6 2.0 4.82E2 !MF correlation Dean-Bozzelli 2000 etC6H5+R3OOH=C8H9#-1+H2O2 4.2E4 2.69 1.85E4 !MF correlation Dean-Bozzelli 2000 etC6H5+R4CH3=C8H9#-1+CH4 2.43E6 1.87 1.03E4 !MF correlation Dean-Bozzelli 2000 !mfetC6H5+C6H5#=C6H6#+C8H9# 5.27E13 0.0 12.0E3 !ajout MF as 2/3 toluene ! etC6H5+C6H5#=C6H6#+C8H9# 5.27E13 0.0 9.0E3 !test mf etC6H5+C6H5#=C6H6#+C8H9#-1 5.85E10 0.0 3.83E3 !ajout MF as C5H12/4 ! Ajout ipso MF etC6H5+B1O=C6H5O#+R11C2H5 1.7E13 0.0 3.6E3 !MF as toluene !! etC6H5+R2OH=C6H5OH#+R11C2H5 1.3E13 0.0 10.6E3 !MF as toluene as benzene !etC6H5+R4CH3=toluene+R11C2H5 1.2E12 0.0 1.59E4 !MF as benzene etC6H5+R4CH3=toluene+R11C2H5 1.2E12 0.0 1.24E4 ! MF as benzene-kcal !** Decompositions C8H9#-1=C2H4Z+C6H5# 2.0E13 0.0 35.5E3 !MF correlation exgas C8H9# =R1H+styrene 3.1e13 0.0 50670 ! C8H9#-1=R1H+styrene 4.0E13 0.0 33.58E3 !MF !** Reactions of derived radicals C8H9#+O2=R3OOH+styrene 6.90E11 0.0 15.2E3 !! !C8H9#+R3OOH=R2OH+R4CH3+C6H5CHO 3.27E12 0.0 0.0 !MF as but-3-en-1-oxy !C8H9#+R3OOH=R2OH+R1H+C6H5COCH3 7.80E10 0.0 0.0 !MF as but-3-en-1-oxy !C8H9#+R3OOH=>R2OH+C6H5#+CH3CHO 2.54E11 0.0 0.0 !MF as but-3-en-1-oxy C8H9#+R3OOH=C8H9#OOH 3.60E12 0.0 0.0 !MF KINGAS C8H9#OOH=H2O+C6H5COCH3 1.28E07 2.25 44950 !MF C8H9#OOH=R2OH+C8H9#O 5.00E15 0.0 42500 !MF C8H9#O=R4CH3+C6H5CHO 2.69E13 0.0 12117 !MF as but-3-en-1-oxy C8H9#O=R1H+C6H5COCH3 9.77E12 0.0 17256 !MF as but-3-en-1-oxy C8H9#O=C6H5#+CH3CHO 1.74E14 0.0 20458 !MF as but-3-en-1-oxy C8H9#-1+O2=R3OOH+styrene 2.60E11 0.0 2.5E3 C8H9#-1+R3OOH=R2OH+HCHO+benzyl 5.00E12 0.0 0.0 !! !*******************************************! !*REACTIONS OF STYRENE AND DERIVED RADICALS*! !*******************************************! styrene+O2=R3OOH+C6H5C2H2 2.0E13 0.0 57.9E3 !! !C4H6Z2+O2=iC4H5+R3OOH 4.0E13 0.0 57.9E3 !! !styrene+B1O=C6H5#+R13CH2CHO 3.0E08 1.45 0.9E3 !! ! ENLEVE PAR BENOIT ET PAG styrene+R2OH=benzyl+HCHO 1.4E12 0.0 -0.9E3 ! !C4H6Z2+B1O=C3H5Y+R1H+B2CO 6.0E08 1.45 0.9E3 !! !C4H6Z2+R2OH=C3H5Y+HCHO 2.8E12 0.0 -0.9E3 !! !C4H6Z2+R2OH=CH3CHO+R10C2H3V 5.6E12 0.0 -0.9E3 !! styrene+R1H=C6H5C2H2+H2 3.3E5 2.53 9.2E3 !MF! styrene+R2OH=C6H5C2H2+H2O 1.5E6 2.0 0.4E3 !! styrene+R4CH3=C6H5C2H2+CH4 3.5E13 0.0 15.5E3 ! styrene+B1O=C6H5CH2CHO 1.5E08 1.45 0.9E3 !as butadiene / 2 /2! styrene+B1O=C6H5COCH3 1.5E08 1.45 0.9E3 ! as butadiene / 2 /2! styrene+R3OOH=>C6H5CH2CHO+R2OH 1.0E12 0.0 14200 styrene+R3OOH=>C6H5COCH3+R2OH 1.0E12 0.0 14200. !C4H6Z2+R1H=iC4H5+H2 6.6E5 2.53 9.2E3 !! !C4H6Z2+R2OH=iC4H5+H2O 3.1E6 2.0 0.4E3 !! !C4H6Z2+R4CH3=iC4H5+CH4 7.0E13 0.0 15.5E3 !! C6H5C2H2+O2=C6H5CO+HCHO 4.5E16 -1.39 1.0E3 !! ** !*Addition Zhenyu*! C6H5C2H2+R1H=C6H5#C2H+H2 1.0E13 0.0 0.0 !in Slavinskaya09, R.P. Lindstedt, L.Q. Maurice, Comb. Sci. and Tech. 120 (1996) 119-167. C6H5C2H2+R2OH=C6H5#C2H+H2O 1.0E13 0.0 0.0 !in Slavinskaya09, R.P. Lindstedt, L.Q. Maurice, Comb. Sci. and Tech. 120 (1996) 119-167. ! ajout d'un amorcage Roda C6H5#C2H => C6H5# + R9C2H 2.2e16 0.0 98.0e3 ! MF as toluene !********************************************! !*REACTIONS OF C5H5CCH AND DERIVED RADICALS *! !********************************************! !*Addition Zhenyu*! !C5H5CCH=C5H5#+R9C2H 4.2E15 0.0 125.0E3 !! pC3H4=R9C2H+R4CH3 !C5H5CCH+R1H=C5H5#+C2H2 2.0E10 0.0 0.0 !Lindstedt96 !C5H5CCH+R1H=C3H3+C4H4 6.0E10 0.0 0.0 !Lindstedt96 !C5H5CCH+R2OH=C5H5#+CH2COZ 4.3E11 0.0 -0.8E3 !!pC3H4+R2OH=CH2COZ+R4CH3 !C5H4CCH2=C5H5CCH 2.5E12 0.0 59.0E3 !!aC3H4=pC3H4 !C5H4CCH2+R1H=C5H5CCH+R1H 8.5E12 0.0 2.0E3 !!aC3H4+R1H(+M)=tC3H5(+M) !C5H4CCH2+R2OH=C5H5#+CH2COZ 2.0E12 0.0 -0.2E3 !!aC3H4+R2OH=CH2COZ+R4CH3 !********************************************! !*REACTIONS OF BIBENZYL AND DERIVED RADICALS*! !********************************************! bibenzyl=C14H13#+R1H 1.0E16 0.0 83.66E3 !! in Sakai07 Zhenyu bibenzyl+O2=C14H13#+R3OOH 2.8E12 0.0 35.0E3 !! bibenzyl+R2OH=C14H13#+H2O 7.0E9 1.0 -1.13E3 !! bibenzyl+R3OOH=C14H13#+H2O2 5.4E11 0.0 12.0E3 !! bibenzyl+R4CH3=C14H13#+CH4 2.2E12 0.0 9.1E3 !! bibenzyl+C6H5O#=C14H13#+C6H5OH# 2.2E12 0.0 13.1e3 !! bibenzyl+benzyl=C14H13#+toluene 2.2E12 0.0 9.1E3 !! in Sakai07 Zhenyu bibenzyl+C3H5Y=C14H13#+C3H6Y 2.2E12 0.0 13.1E3 !! !t"': estimated as toluene with A x(4/3) to take into account the number of abstractable ! !H atoms and Ea -2 kcal/mol due secondary H atoms instead of primary! !Ajout ipso MF bibenzyl+R1H=C6H6#+C8H9#-1 5.67E8 1.43 5.65E3 !Calcul CBS-QB3 Fournet as toluene bibenzyl+R2OH=C6H5OH#+C8H9#-1 7.83E2 2.884 3.2193E3 !Seta V Nakajima V Miyoshi JPCA 2006 C14H13#=stilbene+R1H 7.94E15 0.0 51.864E3 !! in Sakai07 Zhenyu C14H13#+O2= stilbene+R3OOH 1.6E12 0.00 15200 !as allylique C14H13#+R3OOH=>R2OH+C6H5CHO+benzyl 8.21E4 2.20 -5.13E3 ! as benzyl !********************************************! !*REACTIONS OF STILBENE *! !********************************************! !Ajout Ipso MF stilbene+R1H=>C6H6#+C2H2+C6H5# 5.67E8 1.43 5.65E3 !Calcul CBS-QB3 Fournet as toluene stilbene+R2OH=C6H5OH#+C6H5C2H2 7.83E2 2.884 3.2193E3 !Seta V Nakajima V Miyoshi JPCA 2006 ! ajout MF stilbene+R2OH=C6H5CHO+benzyl 1.0E13 0.0 5.94E3 ! as C2H4 !********************************************! !*REACTIONS OF C6H5OCH2C6H5 *! !********************************************! !Ajout Ipso MF C6H5OCH2C6H5+R1H=C6H5CH2O+C6H6# 8.51E12 0.0 5813 ! 1990MAN/LOU4127-4134 C6H5CH2O+toluene=C6H5OCH2C6H5+R4CH3 7.8E2 2.884 3220 ! ajout MF C6H5O#+benzyl=C6H5OCH2C6H5 1.0E11 0.0 0.00 ! ajout MF C6H5OCH2C6H5+R2OH=>C6H5#+C6H5CHO+H2O 3.5E09 1.0 0.87E3 ! 2/3 as toluene C6H5OCH2C6H5+R1H=>C6H5#+C6H5CHO+H2 1.95E6 2.372 5.81E3 ! 2/3 as toluene C6H5OCH2C6H5+B1O=>C6H5#+C6H5CHO+R2OH 4.2E11 0.0 0.0 ! 2/3 as toluene !********************************************! !*REACTIONS OF TolOCH2C6H5 *! !********************************************! !Ajout Ipso MF TolOCH2C6H5+R1H=toluene+C6H5CH2O 8.51E12 0.0 5813 ! 1990MAN/LOU4127-4134 ! ajout MF OC6H4CH3+benzyl=TolOCH2C6H5 1.0E11 0.0 0.00 ! C6H4CH3+C6H5CH2O=TolOCH2C6H5 1.0E11 0.0 0.00 ! ! ajout MF TolOCH2C6H5+R2OH=>C6H4CH3+C6H5CHO+H2O 8.75E09 1.0 0.87E3 ! 5/3 as toluene TolOCH2C6H5+R1H=>C6H4CH3+C6H5CHO+H2 4.875E6 2.372 5.81E3 ! 5/3 as toluene TolOCH2C6H5+B1O=>C6H4CH3+C6H5CHO+R2OH 10.5E11 0.0 0.0 ! 5/3 as toluene !********************************************! !*REACTIONS OF PhenolCH2bz *! !********************************************! !Ajout Ipso MF negligeable !C6H5OH#+benzyl=PhenolCH2bz+R1H 1.0E12 0.0 0.00 ! !HOC6H4CH2+C6H6#=PhenolCH2bz+R1H 1.0E12 0.0 0.00 ! ! ajout MF C6H4OH#+benzyl=PhenolCH2bz 1.0E13 0.0 0.00 ! HOC6H4CH2+C6H5#=PhenolCH2bz 1.0E13 0.0 0.00 ! ! ajout MF PhenolCH2bz+R1H=>C6H5O#+C4H2+pC3H4+H2 2.92E6 2.372 5.81E3 !AS TOLUENE PhenolCH2bz+B1O=>C6H5O#+C4H2+pC3H4+R2OH 6.3E11 0.0 0.0 !AS TOLUENE PhenolCH2bz+R2OH=>C6H5O#+C4H2+pC3H4+H2O 5.2E09 1.0 0.87E3 !AS TOLUENE !********************************************! !*REACTIONS OF PhenolC2H4bz *! !********************************************! !Ajout Ipso MF ! negligeable C6H5OH#+C8H9#-1=PhenolC2H4bz+R1H bibenzyl+R2OH=PhenolC2H4bz+R1H 1.7E13 0.0 10600 ! as benzene + OH x10/6 ! ajout MF C6H4OH#+C8H9#-1=PhenolC2H4bz 1.0E11 0.0 0.00 ! HOC6H4CH2+benzyl=PhenolC2H4bz 1.0E11 0.0 0.00 ! ! ajout MF PhenolC2H4bz+R2OH=>styrene+C6H5O#+H2O 8.75E09 1.0 0.87E3 ! 5/3 as toluene PhenolC2H4bz+R1H=>styrene+C6H5O#+H2 4.875E6 2.372 5.81E3 ! 5/3 as toluene PhenolC2H4bz+B1O=>styrene+C6H5O#+R2OH 10.5E11 0.0 0.0 ! 5/3 as toluene !********************************************! !*REACTIONS OF Benzaldtol *! !********************************************! !Ajout Ipso MF negligeable !C6H5CO+HOC6H4CH3=Benzaldtol+R1H ! ajout MF C6H5CO+OC6H4CH3=Benzaldtol 3.0E12 0.0 0.00 ! ! ajout MF Benzaldtol+R2OH=>C6H5CHO+C6H5CO+H2O 5.2E09 1.0 0.87E3 !AS TOLUENE Benzaldtol+R1H=>C6H5CHO+C6H5CO+H2 2.92E6 2.372 5.81E3 !AS TOLUENE Benzaldtol+B1O=>C6H5CHO+C6H5CO+R2OH 6.3E11 0.0 0.0 !AS TOLUENE !********************************************! !*REACTIONS OF HOC6H4CHO. *! !********************************************! ! ajout MF HOC6H4CH2+O2=HOC6H4CHO+R2OH 6.3E12 0.00 40000 ! AS BENZYL+O2 HOC6H4CH2+R3OOH=>HOC6H4CHO+R2OH+R1H 8.21e4 2.20 -5130 ! AS BENZYL+HO2 ! ajout MF HOC6H4CHO+R2OH=>B2CO+C6H5O#+H2O 3.5E09 1.0 0.87E3 !AS PHENOL DUP HOC6H4CHO+R1H=>B2CO+C6H5O#+H2 1.95E6 2.372 5.81E3 !AS PHENOL DUP HOC6H4CHO+B1O=>B2CO+C6H5O#+R2OH 4.2E11 0.0 0.0 !AS PHENOL DUP HOC6H4CHO+R2OH=>B2CO+C6H5O#+H2O 7.8E12 0.0 0.0 !AS C6H5CHO DUP HOC6H4CHO+R1H=>B2CO+C6H5O#+H2 4.0E13 0.0 3.2E3 !AS C6H5CHO DUP HOC6H4CHO+B1O=>B2CO+C6H5O#+R2OH 6.0E12 0.0 1.8E3 !AS C6H5CHO DUP !********************************************! !*REACTIONS OF C6H5C4H7 *! !********************************************! benzyl+C3H5Y=C6H5C4H7 5.0E12 0.00 0.00 ! ajout MF C6H5C4H7+R2OH=>benzyl+pC3H4+H2O 5.2E09 1.0 0.87E3 !AS 2/3TOLUENE wrong products but Y rad DUP C6H5C4H7+R1H=>benzyl+pC3H4+H2 2.92E6 2.372 5.81E3 !AS 2/3TOLUENE wrong products but Y rad DUP C6H5C4H7+B1O=>benzyl+pC3H4+R2OH 6.3E11 0.0 0.0 !AS 2/3TOLUENE wrong products but Y rad DUP C6H5C4H7+R2OH=>benzyl+pC3H4+H2O 3E6 2.0 -1520 !AS 2Hs allyl wrong products but Y rad DUP C6H5C4H7+R1H=>benzyl+pC3H4+H2 5.4E4 2.5 -1900 !AS 2Hs allyl wrong products but Y rad DUP C6H5C4H7+B1O=>benzyl+pC3H4+R2OH 8.8E10 0.7 3250 !AS 2Hs allyl wrong products but Y rad DUP !*****************************! !* REACTIONS OF Benzofuran *! !*****************************! C6H5O#+C2H2=>benzofuran+R1H 1.2E10 0.0 0.46E3 !TEST MF/10 analog oh+c2h2 base nist! !mfbenzofuran+R1H=C6H5O#+C2H2 5.67E8 1.43 5.65E3 C8H8O#+R1H=C6H5O#+C2H4Z 5.67E8 1.43 5.65E3 !as toluene+H R1H+C8H7O#=C8H8O# 1.0E14 0.0 0.0E3 C8H8O#+R1H=C8H7O#+H2 9.6E6 2.0 5000 !AS ETHYLBZ C8H8O#+B1O=C8H7O#+R2OH 1.6E13 0.0 5200 !AS ETHYLBZ C8H8O#+R2OH=C8H7O#+H2O 2.6E6 2.0 -770 !AS ETHYLBZ C8H8O#+R4CH3=C8H7O#+CH4 2.0E11 0.0 9600 !AS ETHYLBZ C8H8O#+R1H=C8H7O#-1+H2 8.0E13 0.0 6.4E3 !AS ETHYLBZ C8H8O#+B1O=C8H7O#-1+R2OH 4.2E11 0.0 -2.0 !AS ETHYLBZ C8H8O#+R2OH=C8H7O#-1+H2O 3.5E9 1.0 -1.13E3 !AS ETHYLBZ C8H8O#+R4CH3=C8H7O#-1+CH4 1.1E12 0.0 9.1E3 !AS ETHYLBZ C8H7O#=benzofuran+R1H 3.30E10 0.885 35.77E3 ! as indanyl=indene+H R1H+C8H7O#-1=C8H8O# 1.0E14 0.0 0.0E3 C8H7O#-1=benzofuran+R1H 1.21E11 0.985 42.2E3 ! as indanyl=indene+H C8H7O#+O2=benzofuran+R3OOH 1.58E12 0.0 5.0E3 ! as indanyl C8H7O#-1+O2=benzofuran+R3OOH 1.58E12 0.0 15.2E3 ! as indanyl benzofuran+R2OH=>C6H4CH3+CO2 1.37E12 0.0 -1.04E3 !Touchard (add on double bond)! benzofuran+R2OH=>C6H5CO+HCHO 1.37E12 0.0 -1.04E3 benzofuran+B1O=>C6H5CO+B2CO+R1H 6.00E4 2.56 -1.13E3 !******************************************************! !* Reactions of naphthalene *! !******************************************************! 2C5H5#=naphthalene+H2 4.3E36 -6.3 22.835E3 ! A.M. Dean, J. Phys. Chem. 94 (1990) 1432-1439. C6H5#+iC4H3=naphthalene 3.18E23 -3.2 2.13E3 ! H.Y. Zhang, J.T. McKinnon, CST 107 (1995) 261-300. C6H5#+C4H4=naphthalene+R1H 3.3E33 -5.7 12.75E3 ! J. Appel, H. Bockhorn, M. Frenklach, Combust. Flame 121 (2000) 122-136. benzyl+C3H3=>naphthalene+R1H+R1H 6.0E11 0.0 0.0 ! M.B. Colket, D.J. Seery, Proc. Combust. Inst. 25 (1994) 883-891. C6H5C2H2+C2H2=naphthalene+R1H 1.6E16 -1.33 3.3E3 ! J. Appel, H. Bockhorn, M. Frenklach, Combust. Flame 121 (2000) 122-136. naphthalene+O2=R3OOH+naphthyl 8.0E13 0.0 63.4E3 !like benzene A*8/6! naphthalene+B1O=>indenyl+B2CO+R1H 2.7E13 0.0 3.6E3 !like benzene A*8/6! naphthalene+R1H=naphthyl+H2 8.0E8 1.8 16.8E3 !like benzene A*8/6! naphthalene+B1O=naphthyl+R2OH 2.7E13 0.0 14.7E3 !like benzene A*8/6! naphthalene+R2OH=naphthyl+H2O 2.1E8 1.42 1.45E3 !like benzene A*8/6! naphthalene+R3OOH=naphthyl+H2O2 7.3E12 0.0 28.9E3 !like benzene A*8/6! naphthalene+R4CH3=naphthyl+CH4 2.7E12 0.0 15.0E3 !like benzene A*8/6! naphthyl+R1H=naphthalene 1.0E14 0.0 0.0E3 !as n-buthylbenzene naphthyl+O2=>indenyl+B2CO+B1O 2.6E13 0.0 6.1E3 !as n-buthylbenzene naphthyl+B1O=>indenyl+B2CO 1.0E14 0.0 0.0 !as n-buthylbenzene naphthyl+R3OOH=>indenyl+B2CO+R2OH 5.0E12 0.0 0.0 !as n-buthylbenzene naphthyl+R2OH=>indenyl+B2CO+R1H 1.0E13 0.0 0.0 !as n-buthylbenzene indenyl+C5H5#=>phenanthrene+2R1H 4.3E12 0.0 4.89E3 !in Slavinskaya09 A/10 !**************************************************! !* Reactions of indene and derived radicals *! ! Indene C6H4#/CH2/CH//CH/ *! ! Indenyl C6H4#/CH/CH//CH/ *! ! ph#C3H2 C6H5#/CH(.)/C///CH *! !**************************************************! indene+R2OH=>C2H4Z+C6H5CO 1.37E12 0.0 -1.04E3 !Slavinskaya indene+R2OH=>R10C2H3V+B2CO+C6H6# 1.37E12 0.0 -1.04E3 !Est. !indene+R2OH=>o-methylbenzyl+B2CO 1.37E12 0.0 -1.04E3 indene+O2=R3OOH+indenyl 1.4E12 0.0 31.03E3 ! as n-buthylbenzene mais E = DH de reaction indene+B1O=indenyl+R2OH 1.76E11 0.7 3.25E3 ! A-I-21 secondary A*2 indene+R1H=indenyl+H2 1.08E5 2.5 -1.9E3 ! A-I-21 secondary A*2 indene+R2OH=indenyl+H2O 6.0E6 2.0 -1.52E3 ! A-I-21 secondary A*2 indene+R4CH3=indenyl+CH4 2.0E11 0.0 7.3E3 ! A-I-21 secondary A*2 indene+R3OOH=H2O2+indenyl 1.28E4 2.6 12.4E3 ! A-I-21 secondary A*2 !indene+R1H=ph#C3H4Y 5.8E13 0.0 8.1E3 !ipso-addition !indene+R1H=ph#C3H4-1 5.8E13 0.0 8.1E3 !ipso-addition indene+R1H=>C2H2+benzyl 1.16E14 0.0 8.1E3 !mf 2x ipso-addition indenyl=>C5H5#+C4H2 5.0E13 0.0 75.0E3 !Slavinskaya09 5.0E13 0.0 37.5E3 indenyl+R1H=indene 1.0E14 0.0 0.0 !as n-buthylbenzene C6H5#+C3H3=indene 6.46E12 0.0 0.0 !Slavinskaya09 indenyl+R3OOH=>C6H6#+B2CO+R9C2H+R2OH 3.0E12 0.0 0.0 ! Est.!similar to C5H5#+HO2 indenyl+R3OOH=>C6H5#C2H+R5CHO+R2OH 3.0E12 0.0 0.0 ! Est.!similar to C5H5#+HO2 indenyl+B1O=>C6H6#+B2CO+R9C2H 5.8E13 -0.02 0.02E3 !Est. C5H5#+B1O=C5H4O#+R1H indenyl+B1O=>C6H5#C2H+R5CHO 5.8E13 -0.02 0.02E3 !Est. C5H5#+B1O=C5H4O#+R1H indenyl+R2OH=>styrene+B2CO 4.0E14 0.0 4.5E3 !Est. C5H5#+OH=C4H6Z2+CO !C9H7O#=C9H6O#+R1H 2.0E13 0.0 27.5E3 ! Est.like ph#CH2O !C9H7O#=>C6H6#+B2CO+R9C2H 2.8E13 0.0 17.1E3 ! Est.CH3CO=CH3+CO !C9H7O#=C6H5#C2H+R5CHO 2.8E13 0.0 17.1E3 ! Est.CH3CO=CH3+CO !***************************** !* REACTIONS OF CUMENE !! !***************************** !**Unimolecular initiation C8H9#+R4CH3=cumene 1E12 0.0 0.0 !A optimisé par MF C6H5#+iC3H7=cumene 1E12 0.0 0.0 ! A optimisé par MF !**Bimolecular initiation cumene+O2=>CH3styre+R1H+R3OOH 1.4E12 0.0 33.62E3 !estimated (Thergas)! cumene+O2=C9H11#-1+R3OOH 2.4E13 0.0 52.3E3 !estimated (analog etC6H5)! !**METATHESES B1O+cumene=R2OH+C9H11#-1 10.2E+13 0.0 7.85E3 cumene+R1H=H2+C9H11#-1 57.0E+06 2.0 7.70E3 cumene+R2OH=H2O+C9H11#-1 53.4E+05 2.0 0.45E3 cumene+R3OOH=H2O2+C9H11#-1 12.0E+11 0.0 17.0E3 cumene+R4CH3=CH4+C9H11#-1 6.0E-01 4.0 8.2E3 !mfcumene+B1O=>R2OH+CH3styre+R1H 3.4E+10 0.7 1.33E3 ! Touchard! !mfcumene+R1H=>H2+CH3styre+R1H 2.5E+04 2.5 -2.79E3 !mfcumene+R2OH=>H2O+CH3styre+R1H 1.3E+06 2.0 -2.62E3 !mfcumene+R3OOH=>H2O2+CH3styre+R1H 1.6E+04 2.6 10.9E3 !mfcumene+R4CH3=>CH4+CH3styre+R1H 5.0E+10 0.0 5.6E3 cumene+B1O=>R2OH+CH3styre+R1H 2.1E+11 0.0 0 ! as toluene A/3 cumene+R1H=>H2+CH3styre+R1H 0.97E+06 2.372 5.81E3 ! as toluene A/3 cumene+R2OH=>H2O+CH3styre+R1H 1.73E+09 1.0 0.87E3 ! as toluene A/3 cumene+R3OOH=>H2O2+CH3styre+R1H 1.33E+11 0.0 14.0E3 ! as toluene A/3 cumene+R4CH3=>CH4+CH3styre+R1H 1.3 3.76 6.98E3 ! as toluene A/3 C9H11#-1=styrene+R4CH3 2.0E+13 0.0 31.0E3 ! Touchard! C9H11#-1=C3H6Y+C6H5# 2.0E+13 0.0 38.5E3 !Beta-sciss EvansPolani corr(Ea=18.9+0.53drH)! C9H11#-1=CH3styre+R1H 1.6E+13 0.0 34.3E3 ! Touchard! C9H11#-1+O2=CH3styre+R3OOH 7.5E10 0.0 2500 C9H11#-1+R1H=cumene 1.0E+14 0.0 0.0 !touchard! !*****************************! !* REACTIONS OF CH3styre !! !*****************************! !**metatheses CH3styre+R1H=C2H3C6H4CH2+H2 1.7E05 2.5 2.5E3 !Est similar to C5H8+R1H=C5H7Y+H2! CH3styre+R2OH=C2H3C6H4CH2+H2O 3.0E06 2.0 -0.298E3 !Est.similar to C5H8+R2OH=C5H7Y+H2O! C6H5C2H2+R4CH3=CH3styre 4E11 0.0 0.0 ! !CH3styre+R1H=styrene+R4CH3 5.8E13 0.0 8.1E3 ! (Toluene)! !CH3styre+R1H=toluene+R10C2H3V 5.8E13 0.0 8.1E3 !ipso-addition !CH3styre+R1H=styrene+R4CH3 7.2E13 0.0 5.1E3 !S.Gail CaF141(2005)281-297 !CH3styre+R1H=toluene+R10C2H3V 2.4E13 0.0 5.1E3 !S.Gail CaF141(2005)281-297 !**Bimolecular initiation CH3styre+O2=>aC3H4+C6H5#+R3OOH 1.2E13 0.0 49.0E3 !estimated (analogie etC6H5)! !**METATHESES-Decompositions B1O+CH3styre=>R2OH+aC3H4+C6H5# 5.1E+13 0.0 7.85E3 ! Touchard CH3styre+R1H=>H2+aC3H4+C6H5# 28.5E+06 2.0 7.70E3 CH3styre+R2OH=>H2O+aC3H4+C6H5# 26.7E+05 2.0 0.45E3 CH3styre+R3OOH=>H2O2+aC3H4+C6H5# 6.0E+11 0.0 17.0E3 CH3styre+R4CH3=>CH4+aC3H4+C6H5# 3.0E-01 4.0 8.2E3 !*****************************! !* REACTIONS OF C6H5CH2CHO !! !*****************************! !AJOUTS REACTION RODA : benzyl+R5CHO = C6H5CH2CHO 1.0E13 0.0 0.0 C6H5CH2CHO+R1H=>H2+B2CO+benzyl 4.0E13 0.0 4.2E3 !Butane mechanism C6H5CH2CHO+R2OH=>H2O+B2CO+benzyl 4.2E12 0.0 0.5E3 !Butane mechanism C6H5CH2CHO+R3OOH=>H2O2+B2CO+benzyl 1.0E12 0.0 10.0E3 !Butane mechanism C6H5CH2CHO+R4CH3=>CH4+B2CO+benzyl 2.0E-6 0.0 2.5E3 !Butane mechanism C6H5CH2CHO+R11C2H5=>C2H6+B2CO+benzyl 1.3E12 0.0 8.5E3 !Butane mechanism !*****************************! !* REACTIONS OF C6H5COCH3 !! !*****************************! C6H5COCH3+R1H=>H2+CH2COZ+C6H5# 2.8E7 2.0 7700 !exgas C6H5COCH3+R2OH=>H2O+CH2COZ+C6H5# 2.7E6 2.0 450 !exgas C6H5COCH3+R3OOH=>H2O2+CH2COZ+C6H5# 6.0E11 0.0 17000 !exgas C6H5COCH3+R4CH3=>CH4+CH2COZ+C6H5# 3.0E-1 4.0 8200 !exgas !C6H5COCH3+R11C2H5=>C2H6+CH2COZ+C6H5# 3E11 0.0 13500 !exgas EnD