! ********************************************************************* ! ! ** Mechanism for the oxidation of n-butylbenzene at Low and High T ** ! ! ** ** ! ! ** HUSSON, BOUNACEUR, TANAKA, HERBINET ** ! ! ** GLAUDE, FOURNET, FERRARI, BATTIN-LECLERC, POUSSE ** ! ! ** ** ! ! ** Revisited by roda bounaceur - April 2011 ** ! ! ** ** ! ! ********************************************************************* ! ! Base ! modele de Emir Pousse + changement de Tanaka pour la BT ! ** Change made ! 1. Thermo et meca pour toluene+ethylbenzene de Maud Ferrari ! 2. Base C0-C2 utilise pour renault, ifp, ... (roda) ! 3. ajout de r10C2h3v+r4ch3=c3h6y ! 4. correspondance des noms ! R19C3H7=>nC3H7 C2H3CHOZ=>C2H3CHO C2H2T(Z)=>C2H2 CH3CHOZ=>CH3CHO ! 5. Base C3-C6 de Maud Ferrari avec les ajouts de Emir sur la decomposition ! de Phenylacetylne, Anisole, Benzofurane, Xylene, Cumene, Methylstyrene ! 6. Ajout de reaction de terminaisons phC4H8X+benzyl phC4H8X+phC4H8X ! 7. Ajout de reactions de decompositions de C3H8CO, CH2CHO, C3H5OHO#3, C3H5OHO#4 ! 8. Ajout des reactions suivantes ! C6H9Z#=aC3H4+C3H5Y, C6H5#C2H=C6H5#+R9C2H, PH#C2H3CHO=C6H5#+C2H3CHO ! 9. Metathese phC4H9+R2OH=phC4H8X+H2O /3 ! 10. ajout de phC4H9+benzyl=phC4H8X+toluene ! 11. Chimie BT de la decomp de C3H6Y ! 12. certaine reactions avaient des A=0.0E0 ! 13. Decomposition de H2O2 selon new TROE ! 14. Ajout de combinaison benzyl+CHO et phenyl+CH2CHO ! 15. modification de K pour la formation du benzofurane : 4.0e12/0/10.1e3 as Marinov97 ! 16. avec amorcage dependant de la pression de Curran ELEMEnTS H O C n AR HE EnD SPECIES AR HE N2 B2CO H2 H2O O2 CH4 CO2 C2H2 !ch///ch acetylene C2H4Z !ch2//ch2 ethylene C2H6 !ch3/ch3 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 C4H4 !ch2//c//c//ch2 C4H6Z2 !ch2//ch/ch//ch2 butadiene C4H6-12 !ch2//c//ch/ch3 C4H6-1 !ch///c/ch2/ch3 C4H6-2 !ch3/c///c/ch3 C4H8Y !ch2//ch/ch2/ch3 butene iC4H8 !ch2//c(ch3)/ch3 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 C3H7OH C2H6CO C3H8CO C2H5CHO !ch(//o)/ch2/ch3 C2H3CHO !ch(//o)/ch//ch2 cC3H4 !c(#1)h2/ch//ch/1 cyclopropene cC3H6 !c(#1)h2/ch2/ch2/1 cyclopropane tC4H4 !ch2//c//c//ch2 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 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 C2H5OOH C2H5OH ! Free radicals : R1H R2OH R3OOH R4CH3 R5CHO R6CH2OH R7CH3O R8CH3OO 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 R17C2H5OO R18CH3COOO R20C4H9 !CH2(.)/CH2/CH2/CH3 iC3H7 !.ch(/ch3)2 nC3H7 !.ch2/ch2/ch3 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 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 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 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 C10H10# !c(#1)h(c(#1)h/ch//ch/ch//ch/1)/ch//ch/ch//ch/1 C6H5CHO !c(#1)h&ch&ch&ch&ch&c(/ch//o)/1 biphenyl !c(#1)h&ch&ch&ch&ch&c(/c(#1)h&ch&ch&ch&ch&c/1)/1 ! 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 naphthalene !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*! C5H5C2H2 !c(#1)h//ch/ch//ch/c(/ch//c(.)h)/1 C5H4CCH2 !c(#1)h//ch/ch//ch/ch(/c///ch)/1 C5H5CCH !c(#1)h//ch/ch//ch/c(//c//ch2)/1 CH3COOOH !MECHANISM OF BUTYLBENZENE (MOLECULES) ph#C3H5Z !C6H5#/CH2/CH//CH2 ph#C3H7 !C6H5#/CH2/CH2/CH3 ph#C4H7-1 !C6H5#/CH2/CH2/CH//CH2 ph#C4H7-2 !C6H5#/CH2/CH//CH/CH3 ph#C4H7-3 !C6H5#/CH//CH/CH2/CH3 ph#C4H9 !C6H5#/CH2/CH2/CH2/CH3 ph#C5H11 !C6H5#/CH(CH3)/CH2/CH2/CH3 cumene !C6H5#/CH(/CH3)/CH3 methylstyr !C6H5#/C(/CH3)//CH2 ou CH3C6H5#/CH//CH2 anisole !C6H5#/O/CH3 indene indane benzofuran ph#C4H5 !MECHANISM OF BUTYLBENZENE (FREE RADICALS) OC6H4#C4H9 !C6H4#(/O.)/CH2/CH2/CH2/CH3 ph#C4H8O !C6H5#/CH(/O.)/CH2/CH2/CH3 ph#C4H8-1 !C6H5#/CH2/CH2/CH2/CH2(.) ph#C4H8-2 !C6H5#/CH2/CH2/CH(.)/CH3 ph#C4H8-3 !C6H5#/CH2/CH(.)/CH2/CH3 ph#C4H8X !C6H5#/CH(.)/CH2/CH2/CH3 ph#C3H6-1 !C6H5#/CH2/CH2/CH2(.) ph#C3H4Y !C6H5#/CH(.)/CH//CH2 ph#C4H6X !C6H5#/CH(.)/CH2/CH//CH2 ph#C4H6X(1-3) !C6H5#/CH2/CH(.)/CH//CH2 ph#C4H6Y(2-4) !C6H5#/CH//CH/CH(.)/CH3 ph#C4H6-1 !C6H5#/CH//CH/CH2/CH2(.) C9H11#-1 !C6H5#/CH(/CH3)/CH2(.) indenyl naphthyl !MECHANISM OF BUTYLBENZENE LTO (PRIMARY MOLECULES) ph#C3H6COOOH ph#C3H4OOH ph#C3H7CO ph#CH2CHO ph#C4H7O#3 ph#C4H7O#4 ph#C4H7O#5 ph#C4H8-1OOH ph#C4H8-2OOH ph#C4H8-3OOH ph#C4H8XOOH ph#C4H8XOH C2H5COOH !CH2//CH/CH2(/OOH) ph#C4H7(OOH)2 !C6H5#/CH(/O/OH)/CH2/CH(/O/OH)/CH3 !MECHANISM OF BUTHYLBENZENE LTO (PRIMARY FREE RADICALS) ph#C4H8-1OO !C6H5#/CH2/CH2/CH2/CH2(/OO.) ph#C4H8-2OO !C6H5#/CH2/CH2/CH(OO.)/CH3 ph#C4H8-3OO !C6H5#/CH2/CH(OO.)/CH2/CH3 ph#C4H8XOO !C6H5#/CH(OO.)/CH2/CH2/CH3 ph#C4H7-1OOH-1 !C6H5#/CH2/CH2/CH2/CH(.)(/O/OH) ph#C4H7-1OOH-2 !C6H5#/CH2/CH2/CH(.)/CH2(/O/OH) ph#C4H7-1OOH-3 !C6H5#/CH2/CH(.)/CH2/CH2(/O/OH) ph#C4H7-1OOH-X !C6H5#/CH(.)/CH2/CH2/CH2(/O/OH) ph#C4H7-2OOH-1 !C6H5#/CH2/CH2/CH(O/OH)/CH2(.) ph#C4H7-2OOH-3 !C6H5#/CH2/CH(.)/CH(O/OH)/CH3 ph#C4H7-2OOH-X !C6H5#/CH(.)/CH2/CH(O/OH)/CH3 ph#C4H7-3OOH-1 !C6H5#/CH2/CH(/O/OH)/CH2/CH2(.) ph#C4H7-3OOH-2 !C6H5#/CH2/CH(/O/OH)/CH(.)/CH3 ph#C4H7-3OOH-X !C6H5#/CH(.)/CH(/O/OH)/CH2/CH3 ph#C4H7XOOH-1 !C6H5#/CH(OOH)/CH2/CH2/CH2(.) ph#C4H7XOOH-2 !C6H5#/CH(OOH)/CH2/CH(.)/CH3 ph#C4H7XOOH-3 !C6H5#/CH(OOH)/CH(.)/CH2/CH3 ph#C4H7XOOH-X !C6H5#/C(.)(OOH)/CH2/CH2/CH3 ph#C4H7XOOH-1OO !C6H5#/CH(OOH)/CH2/CH2/CH2(/OO.) ph#C4H7XOOH-2OO !C6H5#/CH(OOH)/CH2/CH(/OO.)/CH3 ph#C4H7XOOH-3OO !C6H5#/CH(OOH)/CH(/OO.)/CH2/CH3 ph#C4H7XOOH-XOO !C6H5#/CH(OOH)(/OO.)/CH2/CH2/CH3 ph#C4H7-3OOH-1OO !C6H5#/CH2/CH(/O/OH)/CH2/CH2(/OO.) ph#C4H7-3OOH-2OO !C6H5#/CH2/CH(/O/OH)/CH(/OO.)/CH3 ph#C4H7-3OOH-XOO!C6H5#/CH(/OO.)/CH(/O/OH)/CH2/CH3 ph#C4H7-2OOH-1OO !C6H5#/CH2/CH2/CH(O/OH)/CH2(/OO.) ph#C4H7-2OOH-3OO !C6H5#/CH2/CH(/OO.)/CH(O/OH)/CH3 ph#C4H7-2OOH-XOO !C6H5#/CH(/OO.)/CH2/CH(O/OH)/CH3 ph#C4H7-1OOH-1OO !C6H5#/CH2/CH2/CH2/CH(/OO.)(/O/OH) ph#C4H7-1OOH-2OO !C6H5#/CH2/CH2/CH(/OO.)/CH2(/O/OH) ph#C4H7-1OOH-3OO !C6H5#/CH2/CH(/OO.)/CH2/CH2(/O/OH) ph#C4H7-1OOH-XOO !C6H5#/CH(/OO.)/CH2/CH2/CH2(/O/OH) ph#C2H3OOH !C6H5#/CH(OOH)/CH2(.) ph#C2H3CHO !C6H5#/CH2/CH(.)/CHO !MECHANISM OF BUTHYLBENZENE LTO (SECONDARY MOLECULES ph#C2H3O#3 ph#C3H5O#3 ph#C4H8CHO ph#C3H6CHO ph#C2H4CHO ph#C4H6XOH ph#C4H6CHO ph#C3H4YOH ph#C3H4CHO ph#C3H4COOOH C3H6O#3 C3H6O3 C3H7OOH C3H6O#4 C3H4O4#4 C2H3COOOH C2H4OHCOOOH C3H5OH C3H5OOH C3H5OHO#3 C3H5OHO#4 C3H6OHOOH C6H5C2OOOH !Need thermo C6H5C2H2OOH ph#C4H6X(1-3)OOH ph#C4H6Y(2-4)OOH ph#C4H6XOOH ph#C4H6-1OOH C8H9#OOH C4H8O3KP !Butane LTO C3H6O2PZ !Butane LTO C4H8OA !Butane LTO C4H8OE#3 !Butane LTO C4H8OE#4 !Butane LTO C4H8OE#5 !Butane LTO C4H10O2P !Butane LTO C4H6O4E#4KP !Butane LTO C4H6O4E#5KP !Butane LTO C4H6OAY !Butane LTO C4H8OLY !Butane LTO C4H8O2PY !Butane LTO coke !MECHANISM OF BUTHYLBENZENE LTO (SECONDARY FREE RADICALS) ph#.C4H7O#4 ph#.C4H7O#5 .OOph#C4H7O#4 .OOph#C4H7O#5 ph#.C4H6O#4OOH ph#.C4H6O#5OOH ph#.OOC4H6O#4OOH ph#.OOC4H6O#5OOH ph#C3H5O#4COOOH ph#C3H5O#5COOOH ph#C2H4CO ph#CH2CO ph#C3H6CO ph#C4H8CO ph#C2H4CO3 ph#C3H6CO3 ph#C4H8CO3 ph#C4H6XOO ph#C4H6X(1-3)OO ph#C4H6Y(2-4)OO ph#C4H6-1OO ph#C4H5XOOH-3 ph#C4H5XOOHX ph#C4H5YOOH1 ph#C4H5-1OOH-2 ph#C4H5XOOH-3OO ph#C4H5XOOHXOO ph#C4H5YOOH-1OO ph#C4H5-1OOH-2OO C3H5YOO C3H7OO iC3H7OO !R29C3H7O2U C3H6OOH-2 C3H6OOH-1 iC3H6OOH !R35C3H7O2P C3H6OOH-2OO C3H6OOH-1OO iC3H6OOHOO !R42C3H7O4UP RC3H5O#4 RC3H5O3#4 RC3H4O3H#4 RC3H4O5H#4 C3H4YOOH-2 C3H4YOOH-1 C3H4YOOH-2OO C3H4YOOH-1OO C3H6OH-2 C3H6OH-1 C3H6OH-2OO C3H6OH-1OO C3H5OH-2OOH3 C3H5OH-2OOH1 C3H5OH-1OOH2 C3H5OH-1OOH3 C3H5OH-2OOH3OO C3H5OH-2OOH1OO C3H5OH-1OOH2OO C3H5OH-1OOH3OO C6H5C2H2OO C6H5C2HOOH C6H5C2HOOHOO !Need thermo R26C4H9 !butane LTO R28C4H9O2U !butane LTO R29C4H9O2U !butane LTO R32C4H9O2P ! .ch(/ch2/o/oh)/ch2/ch3 !butane LTO R33C4H9O2P ! .ch(/ch3)/ch2/ch2/o/oh !butane LTO R34C4H9O2P ! .ch2/ch2/ch2/ch2/o/oh !butane LTO R35C4H9O2P ! .ch2/ch(/o/oh)/ch2/ch3 !butane LTO R36C4H9O2P ! .ch(/ch3)/ch(/o/oh)/ch3 !butane LTO R37C4H9O2P ! .ch2/ch2/ch(/o/oh)/ch3 !butane LTO R40C4H9O4UP ! .o/o/ch(/ch2/o/oh)/ch2/ch3 !butane LTO R41C4H9O4UP ! .o/o/ch(/ch3)/ch2/ch2/o/oh !butane LTO R42C4H9O4UP ! .o/o/ch2/ch2/ch2/ch2/o/oh !butane LTO R43C4H9O2P ! .ch(/o/oh)/ch2/ch2/ch3 !butane LTO R44C4H9O4UP ! .o/o/ch2/ch(/o/oh)/ch2/ch3 !butane LTO R45C4H9O4UP ! .o/o/ch(/ch3)/ch(/o/oh)/ch3 !butane LTO R46C4H9O4UP ! .o/o/ch2/ch2/ch(/o/oh)/ch3 !butane LTO R47C4H9O4UP ! .o/o/ch(/o/oh)/ch2/ch2/ch3 !butane LTO RC4H7OE#4 !butane LTO RC4H7OE#5 !butane LTO RC4H7O3E#4U !butane LTO RC4H7O3E#5U !butane LTO RC4H7O3E#4P !butane LTO RC4H7O3E#5P !butane LTO RC4H7O5E#4UP !butane LTO RC4H7O5E#5UP !butane LTO RC3H5O !butane LTO RC4H7O !butane LTO RC3H5O3 !butane LTO RC4H7O3 !butane LTO END THERMO ALL 300.000 1000.000 5000.000 !*Especes ajoutées*! C5H4CCH2 cbd-qb3 pag C 7H 6 0 0G 300.000 5000.000 1396.000 1 !PAG 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 !PAG 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 ! new thermo MF 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 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 C 1H 2O 1 G 0300.00 5000.00 1000.00 1 2.91430E+00 6.64407E-03 -2.45282E-06 4.12836E-10 -2.63040E-14 2 -1.52827E+04 7.43680E+00 2.41049E+00 7.02041E-03 -4.22947E-06 3 4.40116E-09 -2.12647E-12 -1.49519E+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 BURCAT 0C 3H 4O 1 G 0300.00 5000.00 1000.00 1 ! valeur modif MF 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 BURCAT 0C 3H 3O 1 G 0200.00 6000.00 1000.00 1 ! valeur modif MF 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 0C 4H 7 G 0300.00 5000.00 1000.00 1 0.10182498E+02 0.15457049E-01-0.43238983E-05 0.59724026E-09-0.33172263E-13 2 0.10452145E+05-0.28959625E+02 0.54658180E+00 0.35655554E-01-0.15121127E-04 3 -0.13577126E-08 0.21576653E-11 0.13638455E+05 0.22906975E+02 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 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 ! Modification MF 11 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 BURCAT C 4H 5O 0 G 0300.00 5000.00 1000.00 1 ! Modification MF 11 ! 8.58761100E+00 1.42683804E-02-5.04812095E-06 8.06555355E-10-4.79335634E-14 2 ! 3.40836919E+04-1.96196761E+01 2.00881066E+00 2.50340684E-02 4.47930427E-06 3 !-2.63989791E-08 1.34432880E-11 3.62069792E+04 1.59913722E+01 3.79123436E+04 4 iC4H5 QB3-MF11 C 4H 5O 0 G 0300.00 5000.00 1000.00 1 ! Modification MF 11 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 C 4H 5O 0 G 0300.00 5000.00 1000.00 1 ! thergas Hf Melius 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 C 4H 5O 0 G 0300.00 5000.00 1000.00 1 ! thergas Hf Melius 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 BURCAT C 6H 8O 0 G 0200.00 6000.00 1000.00 1 !Valeurs modif MF 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 C2H5CHO C 3H 6O 1 G 0300.00 5000.00 1000.00 1 7.00923E+00 1.80165E-02 -6.23156E-06 1.00111E-09 -6.17084E-14 2 -2.56908E+04 -9.54021E+00 2.78861E+00 2.57043E-02 -6.85618E-06 3 -4.35448E-09 2.43940E-12 -2.42672E+04 1.33993E+01 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 0300.00 5000.00 1000.00 1 3.04144E+00 6.51385E-04 -1.91218E-08 -1.04196E-13 4.00330E-17 2 3.90412E+03 4.81762E+00 3.67780E+00 -2.14153E-04 5.70231E-08 3 1.71404E-10 -1.84629E-14 3.63597E+03 1.19670E+00 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 BURCAT C 2H 3O 1 G 0200.00 6000.00 1000.00 1 !Valeurs modif MF 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 nC3H7 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 H 5C 3 0 0G 300.00 4000.00 1000.00 1 0.83240976E+01 0.99795023E-02-0.26202597E-05 0.34611722E-09-0.18670603E-13 2 0.16693891E+05-0.21291725E+02-0.71323484E+00 0.34044743E-01-0.28072202E-04 3 0.13918618E-07-0.31699231E-11 0.19419709E+05 0.26060329E+02 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# C 5H 6O 0 G 0300.00 5000.00 1000.00 1 0.10235214E+02 0.18697117E-01-0.67224414E-05 0.11137188E-08-0.70348316E-13 2 0.11220086E+05-0.33808411E+02 0.29825810E+00 0.41483615E-01-0.22348457E-04 3 0.26961293E-08 0.11038453E-11 0.14342023E+05 0.19039146E+02 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 BURCAT C 4H 4O 1 G 200.000 6000.00 1000.00 1 ! valeur modif MF 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# BURCAT 0C 5H 4O 1 G 200.00 6000.00 1000.00 1 ! verification CBS-QB3 ! 1.00806850E+01 1.61143434E-02-5.83314395E-06 9.46759172E-10-5.68972158E-14 2 ! valeur modif MF ! 1.94364640E+03-2.94552495E+01 2.64575563E-01 3.34873926E-02 1.67735280E-06 3 !-2.96207072E-08 1.54431326E-11 5.11159292E+03 2.35378826E+01 6.64245999E+03 4 C5H4O# QB3-MF11 0C 5H 4O 1 G 200.00 6000.00 1000.00 1 ! valeur modif MF 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# BURCAT 0C 5H 6O 1 G 0200.00 6000.00 1000.00 1 ! valeur modif MF 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 BURCAT 0C 6H 4O 2G 0300.00 5000.00 1000.00 1 ! valeur modif MF ! 1.42767207E+01 1.79604886E-02-6.55668628E-06 1.07039909E-09-6.45932422E-14 2 !-2.10005333E+04-5.10532547E+01 8.56752829E-01 4.15770864E-02 4.09303995E-06 3 !-4.07329483E-08 2.08923980E-11-1.66793345E+04 2.14023399E+01-1.46103927E+04 4 OC6H4O QB3-MF11 0C 6H 4O 2G 0300.00 5000.00 1000.00 1 ! valeur modif MF 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 BURCAT C 8H 6O 0 G 0200.00 6000.00 1000.00 1 ! valeur modif MF 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# BURCAT 0C 10H 10O 0G 0200.00 6000.00 1000.00 1 ! valeur modif MF 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# 0C 5H 5 G 0300.00 5000.00 1000.00 1 0.12041054E+02 0.12419174E-01-0.35119076E-05 0.49088300E-09-0.27598395E-13 2 0.25389121E+05-0.41311119E+02 0.11384680E+01 0.37457578E-01-0.21867269E-04 3 0.44332529E-08 0.24462607E-12 0.28850924E+05 0.16758369E+02 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 ! valeur modif MF 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# BURCAT 0C 5H 5O 1 G 0200.00 6000.00 1000.00 1 ! valeur modif MF 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# BURCAT 0C 5H 5O 1 G 0200.00 6000.00 1000.00 1 ! valeur modif MF 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 BURCAT 0C 6H 5O 2G 0200.00 6000.00 1000.00 1 ! valeur modif MF 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 0.99991894E+01 0.31227093E-01-0.10920488E-04 0.17736407E-08-0.11046207E-12 2 -0.62138281E+03-0.23664513E+02-0.41326532E+01 0.69842666E-01-0.44278597E-04 3 0.96924540E-08 0.83331660E-12 0.31535820E+04 0.49142738E+02 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 0C 7H 7O 2 G 0300.00 5000.00 1000.00 1 ! 0.13219616E+02 0.30663764E-01-0.10623842E-04 0.17133914E-08-0.10614950E-12 2 ! 0.75553516E+04-0.40278488E+02-0.55591817E+01 0.86046316E-01-0.65238055E-04 3 ! 0.21014056E-07-0.14211486E-11 0.12285444E+05 0.55260597E+02 4 C6H5CH2OO QB3-MF11 0C 7H 7O 2 G 0300.00 5000.00 1000.00 1 ! Valeurs modif MF 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 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!edl remise a 77 au lieu de 81.1! 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 naphthalene T 7/98C 10H 8 0 0G 200.000 6000.000 1000. 1 !base Burcat! 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 !MECHANISM OF TOLUENE etC6H4 0C 8H 9O 0 G 0300.00 5000.00 1000.00 1 0.17212421E+02 0.24946287E-01-0.75451217E-05 0.11030115E-08-0.63741845E-13 2 0.24916025E+05-0.65298798E+02-0.33052788E+01 0.72531946E-01-0.39549330E-04 3 0.29723060E-08 0.29849079E-11 0.31231914E+05 0.43463634E+02 4 etC6H4O 0C 8H 9O 1 G 0300.00 5000.00 1000.00 1 0.59525175E+01 0.46989515E-01-0.17669798E-04 0.30207983E-08-0.19502640E-12 2 -0.37042402E+04 0.87036133E-01-0.42022800E+01 0.88453948E-01-0.64061613E-04 3 0.16777085E-07 0.10752675E-11-0.25108516E+04 0.47062363E+02 4 etC6H4OH 0C 8H 10O 1 G 0300.00 5000.00 1000.00 1 0.82612028E+01 0.47301564E-01-0.18513092E-04 0.32570440E-08-0.21466225E-12 2 -0.22588412E+05-0.13306862E+02-0.36250463E+01 0.89318283E-01-0.63059240E-04 3 0.17092216E-07 0.30730008E-12-0.20424994E+05 0.44314579E+02 4 C6H4CH3CHO 0C 8H 8O 1 G 0300.00 5000.00 1000.00 1 0.33903419E+02 0.61388989E-02-0.11686138E-05 0.12177462E-09-0.56117182E-14 2 -0.24057084E+05-0.15899062E+03-0.27305062E+01 0.74012354E-01-0.36035341E-04 3 0.30012470E-08 0.73954059E-12-0.10606543E+05 0.42481384E+02 4 C4H 4C 1H 0O 0 G 0300.00 5000.00 1000.00 1 0.95504179E+01 0.32842881E-02-0.74866745E-06 0.87926083E-10-0.43105558E-14 2 0.93465578E+05-0.24333336E+02 0.34178655E+01 0.25226843E-01-0.25705393E-04 3 0.99347019E-08-0.70932772E-12 0.94625070E+05 0.54586411E+01 4 !MECHANISM OF CYCLOPENTENE C5H7-2s 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 C5H7-4s 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 !thermo non calculable !MECHANISM OF BUTYLBENZENE (MOLECULES) ph#C3H5Z 0C 9H 10O 0 G 0300.00 5000.00 1000.00 1 0.17334558E+02 0.32027453E-01-0.11025570E-04 0.17691381E-08-0.10916067E-12 2 0.78309102E+04-0.65648361E+02-0.45074544E+01 0.84388874E-01-0.50438215E-04 3 0.91186756E-08 0.14033403E-11 0.14489877E+05 0.49747856E+02 4 ph#C3H7 0C 9H 12O 0 G 0300.00 5000.00 1000.00 1 0.19793148E+02 0.33311278E-01-0.11040036E-04 0.17237461E-08-0.10432178E-12 2 -0.87604258E+04-0.79639320E+02-0.42074962E+01 0.89858957E-01-0.52841729E-04 3 0.94316199E-08 0.14136324E-11-0.13302805E+04 0.47555656E+02 4 !ph#C4H7-1 0C 10H 12O 0 G 0300.00 5000.00 1000.00 1 !Tanaka Cal ! 0.21775023E+02 0.34156956E-01-0.11372212E-04 0.17886356E-08-0.10919230E-12 2 ! 0.30414492E+04-0.87993378E+02-0.40992832E+01 0.95589839E-01-0.57393481E-04 3 ! 0.10764684E-07 0.13568623E-11 0.11002515E+05 0.48959225E+02 4 ph#C4H7-1 0C 10H 12O 0 G 0300.00 5000.00 1000.00 1 !Original 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 !ph#C4H7-2 0C 10H 12O 0 G 0300.00 5000.00 1000.00 1 !cis !trans same Tanaka Cal ! 0.18954111E+02 0.38067117E-01-0.13099453E-04 0.21097741E-08-0.13097264E-12 2 ! 0.33969453E+04-0.73008865E+02-0.51182528E+01 0.94724350E-01-0.55539924E-04 3 ! 0.10936517E-07 0.87601194E-12 0.10879432E+05 0.54646149E+02 4 ph#C4H7-2 0C 10H 12O 0 G 0300.00 5000.00 1000.00 1 !Influence doubl liais cis ou trans ? trans choisi? 0.19893570E+02 0.36763191E-01-0.12485618E-04 0.19867239E-08-0.12200409E-12 2 0.26564688E+04-0.78005051E+02-0.35823793E+01 0.90610474E-01-0.50306713E-04 3 0.74009585E-08 0.18822105E-11 0.10061408E+05 0.46918549E+02 4 !ph#C4H7-3 0C 10H 12O 0 G 0300.00 5000.00 1000.00 1 !cis Tanaka cal ! 0.20883013E+02 0.35959959E-01-0.12247888E-04 0.19574911E-08-0.12082779E-12 2 ! 0.12721836E+04-0.84141350E+02-0.44634533E+01 0.98972991E-01-0.62714658E-04 3 ! 0.13825036E-07 0.79038566E-12 0.87852627E+04 0.48982529E+02 4 ph#C4H7-3 0C 10H 12O 0 G 0300.00 5000.00 1000.00 1 !trans 0.21045616E+02 0.35668906E-01-0.12075875E-04 0.19165953E-08-0.11745399E-12 2 0.12067930E+04-0.85048279E+02-0.41100893E+01 0.96507579E-01-0.56764144E-04 3 0.78674329E-08 0.29018394E-11 0.87476797E+04 0.47488205E+02 4 ph#C4H9 0C 10H 14O 0 G 0300.00 5000.00 1000.00 1 0.22220839E+02 0.38906675E-01-0.12971250E-04 0.20348661E-08-0.12361402E-12 2 -0.12587555E+05-0.90931335E+02-0.42641125E+01 0.10144480E+00-0.58435056E-04 3 0.89912122E-08 0.22947432E-11-0.44398242E+04 0.49290642E+02 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 methylstyr 0C 9H 10O 0 G 0300.00 5000.00 1000.00 1 0.18656216E+02 0.30210871E-01-0.10267158E-04 0.16388093E-08-0.10108988E-12 2 0.45871172E+04-0.73691833E+02-0.23583744E+01 0.79961896E-01-0.48361588E-04 3 0.10559477E-07 0.31999083E-12 0.11109953E+05 0.37689190E+02 4 anisole 0C 7H 8O 1 G 0300.00 5000.00 1000.00 1 0.70653367E+01 0.40137362E-01-0.15948017E-04 0.28403546E-08-0.18907613E-12 2 -0.13118277E+05-0.98643112E+01-0.58494267E+01 0.79079218E-01-0.52401600E-04 3 0.12106050E-07 0.92676333E-12-0.10062839E+05 0.55265121E+02 4 indene T 9/96C 9H 8 0 0G 200.000 6000.000 1000. 1 !Base Burcat! 1.73186757E+01 2.89827586E-02-1.06050551E-05 1.73345448E-09-1.04679146E-13 2 1.11514275E+04-7.15553836E+01-6.81899560E-01 4.16587045E-02 7.07413209E-05 3 -1.34308856E-07 5.99158843E-11 1.77050360E+04 2.97813474E+01 1.97411898E+04 4 indane T 1/96C 9H 10 0 0G 298.150 5000.000 1000. 1!base Burcat(C9H10)! 0.18890862E+02 0.31553549E-01-0.12056696E-04 0.21436164E-08-0.14430356E-12 2 0.43332577E+04-0.75568080E+02 0.58431766E+01 0.17489030E-01 0.12112118E-03 3 -0.17951022E-06 0.75443868E-10 0.10316404E+05 0.36919595E+01 0.13586850E+05 4 benzofuran T03/04C 8H 6O 1 G 200.000 6000.000 1000. 1 !Base Burcat! 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 2.04461838E+03 4 ph#C4H5 0C 10H 10O 0 G 0300.00 5000.00 1000.00 1 0.20713835E+02 0.31718541E-01-0.10967194E-04 0.17721355E-08-0.11025087E-12 2 0.15024535E+05-0.83546844E+02-0.49503484E+01 0.99694468E-01-0.68422523E-04 3 0.15497834E-07 0.12870245E-11 0.22141650E+05 0.49562244E+02 4 !MECHANISM OF BUTYLBENZENE (FREE RADICAL) OC6H4#C4H9 0C 10H 13O 1G 0300.00 5000.00 1000.00 1 0.50226753E+02-0.67839850E-04-0.46386614E-07 0.10809968E-10-0.88495519E-15 2 -0.27397277E+05-0.24596594E+03-0.71701509E+00 0.89406982E-01-0.38727056E-04 3 -0.22571747E-08 0.24092911E-11-0.82123994E+04 0.35960121E+02 4 ph#C4H8O 0C 10H 13O 1G 0300.00 5000.00 1000.00 1 !C6H5#/CH(/O.)/CH2/CH2/CH3 0.47755638E+02 0.36891769E-02-0.32695806E-06 0.29443375E-10-0.17891153E-14 2 -0.15045602E+05-0.23462439E+03-0.76904168E+01 0.11487427E+00-0.70771435E-04 3 0.16292590E-07-0.15578668E-11 0.45348311E+04 0.67388519E+02 4 ph#C4H8-1 0C 10H 13O 0G 0300.00 5000.00 1000.00 1 0.24307173E+02 0.32228913E-01-0.96530966E-05 0.14059105E-08-0.81286188E-13 2 0.11541137E+05-0.99907768E+02-0.52232971E+01 0.11109389E+00-0.88005901E-04 3 0.37247336E-07-0.69116175E-11 0.20162426E+05 0.54153358E+02 4 ph#C4H8-2 0C 10H 13O 0G 0300.00 5000.00 1000.00 1 0.23788774E+02 0.32578330E-01-0.97344810E-05 0.14121897E-08-0.81254956E-13 2 0.10628277E+05-0.96840530E+02-0.44061790E+01 0.10623400E+00-0.80127524E-04 3 0.31493631E-07-0.52277228E-11 0.18968680E+05 0.50723652E+02 4 ph#C4H8-3 0C 10H 13O 0G 0300.00 5000.00 1000.00 1 0.23983982E+02 0.32193959E-01-0.95710857E-05 0.13847822E-08-0.79605213E-13 2 0.10598328E+05-0.97822189E+02-0.52060661E+01 0.11193164E+00-0.92644339E-04 3 0.42639801E-07-0.88162125E-11 0.19044193E+05 0.54046951E+02 4 ph#C4H8X 0C 10H 13O 0G 0300.00 5000.00 1000.00 1 0.22983511E+02 0.33949055E-01-0.10327632E-04 0.15168742E-08-0.87988143E-13 2 0.41329570E+04-0.93396637E+02-0.38836262E+01 0.10158699E+00-0.70856317E-04 3 0.24595296E-07-0.34271785E-11 0.12255588E+05 0.47963360E+02 4 ph#C3H6-1 0C 9H 11O 0G 0300.00 5000.00 1000.00 1 0.21838772E+02 0.26736012E-01-0.77973918E-05 0.11125123E-08-0.63333521E-13 2 0.15403531E+05-0.88539001E+02-0.49415665E+01 0.97933039E-01-0.78598059E-04 3 0.33853315E-07-0.64276492E-11 0.23273246E+05 0.51333801E+02 4 ph#C5H11 0C 11H 16O 0G 0300.00 5000.00 1000.00 1 0.25310152E+02 0.42928699E-01-0.14122866E-04 0.21954520E-08-0.13256886E-12 2 -0.16969459E+05-0.10647066E+03-0.47985029E+01 0.11366346E+00-0.65419728E-04 3 0.10270008E-07 0.24270863E-11-0.76597988E+04 0.53094799E+02 4 ph#C3H4Y 0C 9H 9O 0G 0300.00 5000.00 1000.00 1 0.18109861E+02 0.27004687E-01-0.83208515E-05 0.12363505E-08-0.72453172E-13 2 0.20150484E+05-0.68283104E+02-0.40561695E+01 0.83991505E-01-0.61489729E-04 3 0.23307877E-07-0.38069652E-11 0.26775083E+05 0.48008499E+02 4 ph#C4H6X 0C 10H 11O 0G 0300.00 5000.00 1000.00 1 0.22538912E+02 0.29224005E-01-0.87569597E-05 0.12771671E-08-0.73987718E-13 2 0.19781590E+05-0.90618973E+02-0.38084307E+01 0.96343756E-01-0.71262788E-04 3 0.27794893E-07-0.48636819E-11 0.27732842E+05 0.47873375E+02 4 ph#C4H6X(1-3) 0C 10H 11O 0G 0300.00 5000.00 1000.00 1 0.22737556E+02 0.29287640E-01-0.88365159E-05 0.12971718E-08-0.75593103E-13 2 0.18752855E+05-0.92877960E+02-0.37335691E+01 0.93996204E-01-0.62937637E-04 3 0.18889967E-07-0.18079795E-11 0.26851684E+05 0.46888935E+02 4 ph#C4H6Y(2-4) 0C 10H 11O 0G 0300.00 5000.00 1000.00 1 0.21758524E+02 0.31244302E-01-0.97197926E-05 0.14566182E-08-0.86001525E-13 2 0.16473746E+05-0.88642601E+02-0.28539994E+01 0.88627830E-01-0.48447586E-04 3 0.35575836E-08 0.37679204E-11 0.24007746E+05 0.41691250E+02 4 ph#C4H6-1 0C 10H 11O 0G 0300.00 5000.00 1000.00 1 0.23212139E+02 0.28832855E-01-0.86564378E-05 0.12638222E-08-0.73243657E-13 2 0.25331750E+05-0.94593445E+02-0.52921572E+01 0.10772026E+00-0.90126981E-04 3 0.39934076E-07-0.76584772E-11 0.33398672E+05 0.53161343E+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 indenyl RAD T 9/96C 9H 7 0 0G 200.000 6000.000 1000. 1 !Base Burcat! 1.85549761E+01 2.50350502E-02-9.14573755E-06 1.49348099E-09-9.01328268E-14 2 2.57211482E+04-7.63004782E+01-2.66986010E+00 6.21770959E-02 1.50674040E-05 3 -7.96461960E-08 4.09191931E-11 3.23869684E+04 3.78611069E+01 3.43495696E+04 4 naphthyl rad T 7/98C 10H 7 0 0G 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 4.76546183E+04 4 !MECHANISM OF BUTYLBENZENE LTO (PRIMARY MOLECULES) ph#C3H6COOOH C 10H 12O 3G 0300.00 5000.00 1000.0 1 0.11108325E+02 0.65327875E-01-0.26392365E-04 0.47550821E-08-0.31909509E-12 2 -0.35136898E+05-0.17058601E+02-0.26644113E+01 0.12054896E+00-0.87843007E-04 3 0.23171776E-07 0.11858502E-11-0.33396324E+05 0.47069199E+02 4 ph#C3H4OOH C 9H 10O 2G 0300.00 5000.00 1000.00 1 0.23842012E+02 0.29288687E-01-0.95405476E-05 0.14739516E-08-0.88687216E-13 2 -0.63527148E+04-0.93138451E+02-0.20631325E+01 0.93276538E-01-0.59137772E-04 3 0.10989339E-07 0.18871146E-11 0.13169031E+04 0.42952972E+02 4 !C6H5CHO C 7H 6O 1G 0300.00 5000.00 1000.00 1 ! 0.28643291E+02 0.50862418E-02-0.10476908E-05 0.11513184E-09-0.54545500E-14 2 !-0.16199672E+05-0.13202727E+03-0.33377013E+01 0.66487841E-01-0.34874425E-04 3 ! 0.37067136E-08 0.80558688E-12-0.47040059E+04 0.43001427E+02 4 ph#C3H7CO C 10H 12O 1G 0300.00 5000.00 1000.00 1 0.84890919E+01 0.61304919E-01-0.24634284E-04 0.44211168E-08-0.29584413E-12 2 -0.22893969E+05-0.11295036E+02-0.28701897E+01 0.10411163E+00-0.70459930E-04 3 0.17212779E-07 0.12156943E-11-0.21163049E+05 0.42636444E+02 4 ph#CH2CHO C 8H 8O 1G 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 !styrene C 8H 8O 0G 0300.00 5000.00 1000.00 1 ! 0.14385195E+02 0.28386651E-01-0.10200951E-04 0.16918231E-08-0.10707549E-12 2 ! 0.10730533E+05-0.52067337E+02-0.35395403E+01 0.74537337E-01-0.47848167E-04 3 ! 0.98575965E-08 0.11241512E-11 0.15841309E+05 0.41395542E+02 4 ph#C4H7O#3 C 10H 12O 1G 0300.00 5000.00 1000.00 1 0.24632662E+02 0.35110030E-01-0.11863712E-04 0.18795596E-08-0.11499794E-12 2 -0.14102510E+05-0.10477594E+03-0.48465624E+01 0.10673226E+00-0.65867134E-04 3 0.11066412E-07 0.25242406E-11-0.52578125E+04 0.50516716E+02 4 ph#C4H7O#4 C 10H 12O 1G 0300.00 5000.00 1000.00 1 0.48638355E+02 0.17259006E-02-0.83209578E-07 0.31125701E-11-0.10191716E-15 2 -0.23837771E+05-0.24436259E+03-0.34429498E+01 0.88949166E-01-0.34462275E-04 3 -0.16101159E-08 0.84755271E-12-0.36746348E+04 0.45694427E+02 4 ph#C4H7O#5 C 10H 12O 1G 0300.00 5000.00 1000.00 1 0.37072857E+02 0.16875062E-01-0.42179122E-05 0.53658761E-09-0.28161294E-13 2 -0.25760900E+05-0.17787042E+03-0.43435740E+01 0.10585045E+00-0.63143067E-04 3 0.10306339E-07 0.15584056E-11-0.11950194E+05 0.45058121E+02 4 ph#C4H8-1OOH C 10H 14O 2G 0300.00 5000.00 1000.00 1 0.26080751E+02 0.39543021E-01-0.12964606E-04 0.20177733E-08-0.12233175E-12 2 -0.23612367E+05-0.10253782E+03-0.25067170E+01 0.11071610E+00-0.69355789E-04 3 0.14226654E-07 0.14529468E-11-0.15181658E+05 0.47496487E+02 4 ph#C4H8-2OOH C 10H 14O 2G 0300.00 5000.00 1000.00 1 0.49691864E+02 0.55111130E-02-0.56054336E-06 0.33363548E-10-0.94292269E-15 2 -0.36136555E+05-0.23728052E+03-0.80960041E+00 0.10258988E+00-0.54555072E-04 3 0.64813723E-08 0.96486090E-12-0.17981457E+05 0.39098961E+02 4 ph#C4H8-3OOH C 10H 14O 2G 0300.00 5000.00 1000.00 1 0.49737267E+02 0.54298048E-02-0.51253301E-06 0.21997239E-10-0.88873526E-17 2 -0.35883070E+05-0.23753377E+03-0.70669764E+00 0.10187588E+00-0.52840991E-04 3 0.47733821E-08 0.15677206E-11-0.17720719E+05 0.38663239E+02 4 ph#C4H8XOOH C 10H 14O 2G 0300.00 5000.00 1000.00 1 0.51186722E+02 0.45273183E-02-0.46138368E-06 0.38754267E-10-0.20647500E-14 2 -0.35170875E+05-0.24827521E+03-0.50944757E+01 0.11602162E+00-0.66497865E-04 3 0.10085120E-07 0.77515880E-12-0.15291702E+05 0.58482376E+02 4 ph#C4H8XOH C 10H 14O 1G 0300.00 5000.00 1000.00 1 0.52737587E+02-0.71625016E-02 0.80245336E-05-0.20464033E-08 0.16837732E-12 2 -0.44676621E+05-0.25802774E+03-0.71362400E+00 0.88311486E-01-0.33917568E-04 3 -0.26637621E-08 0.93580645E-12-0.24980852E+05 0.36711166E+02 4 C2H5COOH C 3H 6O 2G 0300.00 5000.00 1000.00 1 0.52367525E+01 0.24970885E-01-0.94904590E-05 0.16379528E-08-0.10663224E-12 2 -0.93310938E+04 0.53056641E+01 0.96599293E+00 0.43187294E-01-0.29533048E-04 3 0.65728258E-08 0.10300313E-11-0.89487266E+04 0.24682789E+02 4 !ph#C4H6OOH C 10H 12O 2G 0300.00 5000.00 1000.00 1 ! 0.27824486E+02 0.32570448E-01-0.10416809E-04 0.15837163E-08-0.93980061E-13 2 !-0.12744006E+05-0.11357060E+03-0.24513545E+01 0.10911526E+00-0.71706141E-04 3 ! 0.14570894E-07 0.19098822E-11-0.39583569E+04 0.44837326E+02 4 ph#C4H7(OOH)2 C 10H 14O 4G 0300.00 5000.00 1000.00 1 -0.32715774E+00 0.94021097E-01-0.40092229E-04 0.74932558E-08-0.51561370E-12 2 -0.25982383E+05 0.50499107E+02-0.67845073E+01 0.14638364E+00-0.10934541E-03 3 0.26370731E-07 0.37593821E-11-0.28196277E+05 0.70007690E+02 4 !MECHANISM OF BUTYLBENZENE LTO (PRIMARY FREE RADICALS) ph#C4H8-1OO C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.27306524E+02 0.34681931E-01-0.10479231E-04 0.15378857E-08-0.89494100E-13 2 -0.63188867E+04-0.11087021E+03-0.37206879E+01 0.11380152E+00-0.78163604E-04 3 0.21962000E-07-0.93545300E-12 0.27731555E+04 0.51584232E+02 4 ph#C4H8-2OO C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.49067562E+02 0.43438012E-02-0.34518902E-06 0.16768956E-10-0.41710578E-15 2 -0.18192609E+05-0.23553464E+03-0.19939071E+01 0.10546491E+00-0.62846455E-04 3 0.13691971E-07-0.12353499E-11-0.29751963E+02 0.43065372E+02 4 ph#C4H8-3OO C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.49067562E+02 0.43438012E-02-0.34518902E-06 0.16768956E-10-0.41710578E-15 2 -0.17921000E+05-0.23553630E+03-0.19192518E+01 0.10495014E+00-0.61617815E-04 3 0.12473192E-07-0.80647186E-12 0.23395847E+03 0.42747490E+02 4 ph#C4H8XOO C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.50552032E+02 0.33798146E-02-0.24917105E-06 0.16814314E-10-0.85985782E-15 2 -0.21424879E+05-0.24647781E+03-0.58949490E+01 0.11623169E+00-0.68383852E-04 3 ! Original is -0.17224879E+05 (1st parameter) 0.10901196E-07 0.83738805E-12-0.16089775E+04 0.60821903E+02 4 ! Original is 0.26189775E+04 (3rd parameter) ph#C4H7-1OOH-1 C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.27791704E+02 0.32944854E-01-0.96498461E-05 0.13865179E-08-0.79604949E-13 2 -0.22560508E+04-0.10929633E+03-0.35830052E+01 0.12210427E+00-0.10594598E-03 3 0.50432231E-07-0.10608572E-10 0.64820298E+04 0.52704803E+02 4 ph#C4H7-1OOH-2 C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.27867819E+02 0.32838423E-01-0.95951382E-05 0.13745216E-08-0.78664072E-13 2 -0.42006641E+03-0.10971335E+03-0.38254468E+01 0.12381895E+00-0.10985410E-03 3 0.54155738E-07-0.11881242E-10 0.83678027E+04 0.53721851E+02 4 ph#C4H7-1OOH-3 C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.27867819E+02 0.32838423E-01-0.95951382E-05 0.13745216E-08-0.78664072E-13 2 -0.42006641E+03-0.10971335E+03-0.38254468E+01 0.12381895E+00-0.10985410E-03 3 0.54155738E-07-0.11881242E-10 0.83678027E+04 0.53721851E+02 4 ph#C4H7-1OOH-X C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.26748470E+02 0.34795675E-01-0.10465830E-04 0.15337333E-08-0.89315199E-13 2 -0.68361914E+04-0.10459280E+03-0.21318231E+01 0.11091137E+00-0.81905280E-04 3 0.29946353E-07-0.43037934E-11 0.15391443E+04 0.46091972E+02 4 ph#C4H7-2OOH-1 C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.49355217E+02 0.37182788E-02-0.25246743E-06 0.97349758E-11-0.13686057E-15 2 -0.11494508E+05-0.23321817E+03-0.15234436E+01 0.11053544E+00-0.80029517E-04 3 0.30645246E-07-0.67922868E-11 0.62674727E+04 0.42796738E+02 4 ph#C4H7-2OOH-3 C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.48941250E+02 0.38565109E-02-0.27766706E-06 0.13510255E-10-0.40957871E-15 2 -0.12050258E+05-0.23063097E+03-0.19359250E+01 0.11435895E+00-0.91851347E-04 3 0.43216208E-07-0.11239493E-10 0.55474009E+04 0.44509380E+02 4 ph#C4H7-2OOH-X C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.48552399E+02 0.44028852E-02-0.30798233E-06 0.50092664E-11 0.60643387E-15 2 -0.18731480E+05-0.22944884E+03-0.43522602E+00 0.10280581E+00-0.67189532E-04 3 0.22317527E-07-0.48429967E-11-0.12608751E+04 0.37756927E+02 4 ph#C4H7-3OOH-1 C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.49349220E+02 0.37291010E-02-0.25901500E-06 0.11373018E-10-0.27850949E-15 2 -0.10867938E+05-0.23318434E+03-0.16154964E+01 0.11116104E+00-0.81503415E-04 3 0.32092139E-07-0.72974309E-11 0.69015156E+04 0.43188431E+02 4 ph#C4H7-3OOH-2 C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.48856911E+02 0.40168990E-02-0.30717021E-06 0.17206776E-10-0.65540847E-15 2 -0.11786785E+05-0.23025156E+03-0.91561741E+00 0.10713483E+00-0.75674674E-04 3 0.28425411E-07-0.63645868E-11 0.57200093E+04 0.40252296E+02 4 ph#C4H7-3OOH-X C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.48382946E+02 0.45166784E-02-0.36845211E-06 0.19228539E-10-0.56276927E-15 2 -0.18343590E+05-0.22822443E+03-0.50787705E+00 0.10343569E+00-0.68159534E-04 3 0.22405647E-07-0.46239419E-11-0.98717181E+03 0.38171650E+02 4 ph#C4H7XOOH-1 C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.50755383E+02 0.29062030E-02-0.24208987E-06 0.27219345E-10-0.19215859E-14 2 -0.10141484E+05-0.24369118E+03-0.55472841E+01 0.12214748E+00-0.87581269E-04 3 0.29849694E-07-0.54204566E-11 0.92816934E+04 0.61076015E+02 4 ph#C4H7XOOH-2 C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.50405262E+02 0.29397593E-02-0.14176678E-06-0.11942543E-11 0.49283601E-15 2 -0.11116977E+05-0.24155006E+03-0.47987380E+01 0.11775649E+00-0.80814243E-04 3 0.25192008E-07-0.41205173E-11 0.80953906E+04 0.57937683E+02 4 ph#C4H7XOOH-3 C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.50401501E+02 0.29369323E-02-0.20437351E-06 0.16389711E-10-0.10012215E-14 2 -0.11072996E+05-0.24143735E+03-0.61878738E+01 0.12756047E+00-0.10323707E-03 3 0.46260514E-07-0.11230249E-10 0.82336602E+04 0.63753628E+02 4 ph#C4H7XOOH-X C 10H 13O 2G 0300.00 5000.00 1000.00 1 0.49524624E+02 0.36494269E-02-0.26563649E-06 0.15404629E-10-0.65749662E-15 2 -0.17994598E+05-0.23763855E+03-0.47860785E+01 0.11791393E+00-0.85628933E-04 3 0.32768465E-07-0.73294617E-11 0.91578223E+03 0.56858131E+02 4 ph#C4H7XOOH-1OO C 10H 13O 4G 0300.00 5000.00 1000.00 1 0.54421345E+02 0.42490824E-02-0.30779782E-06 0.10600795E-10 0.25533850E-16 2 -0.28469734E+05-0.25822052E+03-0.41856937E+01 0.12658423E+00-0.80909274E-04 3 0.17029574E-07-0.15105040E-12-0.83876367E+04 0.58952946E+02 4 ph#C4H7XOOH-2OO C 10H 13O 4G 0300.00 5000.00 1000.00 1 0.22074275E+01 0.85929938E-01-0.35146546E-04 0.63773866E-08-0.42958104E-12 2 -0.90544531E+04 0.36023735E+02-0.79762502E+01 0.14933461E+00-0.11787619E-03 3 0.33870911E-07 0.14413521E-11-0.10244141E+05 0.74697998E+02 4 ph#C4H7XOOH-3OO C 10H 13O 4G 0300.00 5000.00 1000.00 1 0.26995213E+01 0.85074730E-01-0.34696783E-04 0.62821237E-08-0.42246274E-12 2 -0.92460977E+04 0.33283928E+02-0.80224342E+01 0.14969279E+00-0.11884361E-03 3 0.34955153E-07 0.10135079E-11-0.10239688E+05 0.74887260E+02 4 ph#C4H7XOOH-XOO C 10H 13O 4G 0300.00 5000.00 1000.00 1 0.48223721E+02 0.11276119E-01-0.17771209E-05 0.15556773E-09-0.61277963E-14 2 -0.31134918E+05-0.22483800E+03-0.27858913E+01 0.11964402E+00-0.74028903E-04 3 0.14280232E-07 0.75284261E-12-0.13908298E+05 0.50383972E+02 4 ph#C4H7-3OOH-1OO C 10H 13O 4G 0300.00 5000.00 1000.00 1 0.52896843E+02 0.52852347E-02-0.44199976E-06 0.16544235E-10 0.89420984E-16 2 -0.29079527E+05-0.24705875E+03 0.83809933E-02 0.11378404E+00-0.70487484E-04 3 0.14946920E-07-0.50025511E-12-0.10724502E+05 0.39954041E+02 4 ph#C4H7-3OOH-2OO C 10H 13O 4G 0300.00 5000.00 1000.00 1 0.16574959E+02 0.60162343E-01-0.22019352E-04 0.37022962E-08-0.23672880E-12 2 -0.16202850E+05-0.41563522E+02-0.31861634E+01 0.13358939E+00-0.10405770E-03 3 0.32816168E-07-0.10217919E-11-0.12930587E+05 0.53025257E+02 4 ph#C4H7-3OOH-XOO C 10H 13O 4G 0300.00 5000.00 1000.00 1 0.23519032E+01 0.85674539E-01-0.35001111E-04 0.63439609E-08-0.42689637E-12 2 -0.13111839E+05 0.35216782E+02-0.80084848E+01 0.14955981E+00-0.11842207E-03 3 !Original -0.91118398E+04 (1st parameter) 0.34421486E-07 0.12442640E-11-0.14240710E+05 0.74832062E+02 4 !Original -0.10240710E+05 (3rd parameter) ph#C4H7-2OOH-1OO C 10H 13O 4G 0300.00 5000.00 1000.00 1 0.52896843E+02 0.52852347E-02-0.44199976E-06 0.16544235E-10 0.89420984E-16 2 -0.29079527E+05-0.24705844E+03 0.83809933E-02 0.11378404E+00-0.70487484E-04 3 0.14946920E-07-0.50025511E-12-0.10724502E+05 0.39954350E+02 4 ph#C4H7-2OOH-3OO C 10H 13O 4G 0300.00 5000.00 1000.00 1 0.16574959E+02 0.60162343E-01-0.22019352E-04 0.37022962E-08-0.23672880E-12 2 -0.16202732E+05-0.41565384E+02-0.32549522E+01 0.13405997E+00-0.10517273E-03 3 0.33915068E-07-0.14062408E-11-0.12923130E+05 0.53315319E+02 4 ph#C4H7-2OOH-XOO C 10H 13O 4G 0300.00 5000.00 1000.00 1 0.26995213E+01 0.85074730E-01-0.34696783E-04 0.62821237E-08-0.42246274E-12 2 -0.13496080E+05 0.33283089E+02-0.80374374E+01 0.14979468E+00-0.11908376E-03 3 !Original -0.92460801E+04 (1st parameter) 0.35190915E-07 0.93125486E-12-0.14488047E+05 0.74950218E+02 4 !Original -0.10238047E+05 (3rd parameter) ph#C4H7-1OOH-1OO C 10H 13O 4G 0300.00 5000.00 1000.00 1 0.51059887E+02 0.67487489E-02-0.72247070E-06 0.46707516E-10-0.15189197E-14 2 -0.30197889E+05-0.23812460E+03-0.27723112E+01 0.12189330E+00-0.80158228E-04 3 0.18925707E-07-0.75960532E-12-0.12027512E+05 0.52204906E+02 4 ph#C4H7-1OOH-2OO C 10H 13O 4G 0300.00 5000.00 1000.00 1 0.52838688E+02 0.53893244E-02-0.50360535E-06 0.31278338E-10-0.11333159E-14 2 -0.29055701E+05-0.24673315E+03-0.33213070E+00 0.11614188E+00-0.76143348E-04 3 0.20587013E-07-0.24953613E-11-0.10688000E+05 0.41396824E+02 4 ph#C4H7-1OOH-3OO C 10H 13O 4G 0300.00 5000.00 1000.00 1 0.52838688E+02 0.53893244E-02-0.50360535E-06 0.31278338E-10-0.11333159E-14 2 -0.29055857E+05-0.24673380E+03-0.24240714E+00 0.11552475E+00-0.74673517E-04 3 0.19131480E-07-0.19838844E-11-0.10697675E+05 0.41015915E+02 4 ph#C4H7-1OOH-XOO C 10H 13O 4G 0300.00 5000.00 1000.00 1 0.54345974E+02 0.43839226E-02-0.38754368E-06 0.29623051E-10-0.15492718E-14 2 -0.32439242E+05-0.25779965E+03-0.43980908E+01 0.12804785E+00-0.84404339E-04 3 !Original -0.28439242E+05 (1st parameter) 0.20501400E-07-0.13752156E-11-0.12364759E+05 0.59853935E+02 4 !Original -0.83647598E+04 (3rd parameter) ph#C2H3OOH C 8H 9O 2G 0300.00 5000.00 1000.00 1 0.11111253E+01 0.60702831E-01-0.24669458E-04 0.44565258E-08-0.29926905E-12 2 0.15564572E+05 0.32063351E+02-0.87214556E+01 0.11905825E+00-0.10951192E-03 3 0.46479606E-07-0.60906358E-11 0.15152770E+05 0.71490372E+02 4 ph#C2H3CHO C 9H 9O 1G 0300.00 5000.00 1000.00 1 0.10580706E+02 0.43660369E-01-0.15992546E-04 0.26901974E-08-0.17205425E-12 2 0.70058359E+04-0.22880974E+02-0.35426540E+01 0.96025646E-01-0.81306804E-04 3 0.35455585E-07-0.58922867E-11 0.96706768E+04 0.45479855E+02 4 CH2CHO C 2H 3O 1G 0300.00 5000.00 1000.00 1 0.92047272E+01 0.36510697E-02-0.64394158E-06 0.63296798E-10-0.28066517E-14 2 -0.71387988E+03-0.24467052E+02 0.13357744E+01 0.22153886E-01-0.20867239E-04 3 0.14634303E-07-0.49802371E-11 0.19974985E+04 0.17885937E+02 4 !MECHANISM OF BUTYLBENZENE LTO (SECONDARY MOLECULES) ph#C2H3O#3 C 8H 8O 1G 0300.00 5000.00 1000.00 1 0.12033539E+02 0.38375497E-01-0.15286609E-04 0.27217633E-08-0.18084527E-12 2 -0.11938672E+03-0.41199669E+02-0.91529312E+01 0.97593673E-01-0.67024783E-04 3 0.14352906E-07 0.18338419E-11 0.53933296E+04 0.67421478E+02 4 ph#C3H5O#3 C 9H 10O 1G 0300.00 5000.00 1000.00 1 0.41366142E+02 0.18322533E-02-0.12904331E-06 0.11425867E-10-0.73726261E-15 2 -0.16495758E+05-0.20229794E+03-0.29464781E+01 0.84057309E-01-0.42250136E-04 3 0.31093093E-08 0.11078303E-11-0.25148438E+03 0.41328533E+02 4 !ph#C6H11Z C 12H 16 G 0300.00 5000.00 1000.00 1 ! 0.24967962E+02 0.46752725E-01-0.15664158E-04 0.24657374E-08-0.15013221E-12 2 !-0.44647656E+04-0.10202277E+03-0.65212383E+01 0.12133295E+00-0.70868919E-04 3 ! 0.12293540E-07 0.20946380E-11 0.52300059E+04 0.64681961E+02 4 !ph#C5H9Z C 11H 14 G 0300.00 5000.00 1000.00 1 ! 0.24771290E+02 0.38483828E-01-0.12653244E-04 0.19680535E-08-0.11898296E-12 2 !-0.86373438E+03-0.10235814E+03-0.40983677E+01 0.10600925E+00-0.61134313E-04 3 ! 0.91518144E-08 0.24912167E-11 0.80855889E+04 0.50734367E+02 4 ph#C4H8CHO C 11H 14O 1G 0300.00 5000.00 1000.00 1 0.11446972E+02 0.64061008E-01-0.24704068E-04 0.42984039E-08-0.28094299E-12 2 -0.20464648E+05-0.23379242E+02-0.32396374E+01 0.11194036E+00-0.70357280E-04 3 0.13831936E-07 0.25585773E-11-0.17451262E+05 0.49131798E+02 4 ph#C3H6CHO C 10H 12O 1G 0300.00 5000.00 1000.00 1 0.96913433E+01 0.57736967E-01-0.22507847E-04 0.39463011E-08-0.25932652E-12 2 -0.17065084E+05-0.15990120E+02-0.30332186E+01 0.10015815E+00-0.63590633E-04 3 0.12739118E-07 0.22522060E-11-0.14557363E+05 0.46469421E+02 4 !ph#C5H9O#3 C 11H 14O 1G 0300.00 5000.00 1000.00 1 ! 0.48799118E+02 0.76578795E-02-0.10455460E-05 0.83697028E-10-0.32278494E-14 2 !-0.24812523E+05-0.23888014E+03-0.31989632E+01 0.10667194E+00-0.54019631E-04 3 ! 0.41745913E-08 0.18574831E-11-0.60583101E+04 0.45954067E+02 4 !ph#C6H11O#3 C 12H 16O 1G 0300.00 5000.00 1000.00 1 ! 0.27807156E+02 0.48362400E-01-0.16586388E-04 0.26552278E-08-0.16361687E-12 2 !-0.20773781E+05-0.11768932E+03-0.53470778E+01 0.13088794E+00-0.80763355E-04 3 ! 0.14541241E-07 0.27091370E-11-0.11036052E+05 0.56214756E+02 4 ph#C4H6XOH C 10H 12O 1G 0300.00 5000.00 1000.00 1 0.46850784E+02 0.23738698E-02-0.15598410E-06 0.10068923E-10-0.53517421E-15 2 -0.26327957E+05-0.22827888E+03-0.60396533E+01 0.10472187E+00-0.57335772E-04 3 0.63143015E-08 0.14132815E-11-0.74104062E+04 0.60862358E+02 4 !ph#C4H7O2 C 10H 12O 2G 0300.00 5000.00 1000.00 1 ! 0.49608974E+02 0.21822655E-02-0.15758779E-06 0.15411781E-10-0.10471060E-14 2 !-0.19276258E+05-0.23921814E+03-0.44780331E+01 0.10777660E+00-0.58713737E-04 3 ! 0.44157376E-08 0.26404393E-11-0.96079346E+02 0.55958244E+02 4 ph#C4H6CHO C 11H 12O 1G 0300.00 5000.00 1000.00 1 0.51665871E+02-0.60545881E-02 0.68686163E-05-0.17483428E-08 0.14362594E-12 2 -0.21446512E+05-0.24961636E+03 0.63261896E+00 0.84873326E-01-0.31157731E-04 3 -0.50622102E-08 0.17926120E-11-0.27030994E+04 0.31686510E+02 4 ph#C2H4CHO C 9H 10O 1G 0300.00 5000.00 1000.00 1 0.77429743E+01 0.51784147E-01-0.20566100E-04 0.36612933E-08-0.24363402E-12 2 -0.13588830E+05-0.75338058E+01-0.29451854E+01 0.89217044E-01-0.58900365E-04 3 0.13779835E-07 0.11682929E-11-0.11651053E+05 0.44305786E+02 4 !ph#C5H8OH C 11H 14O 1G 0300.00 5000.00 1000.00 1 ! 0.24971928E+02 0.41411798E-01-0.13767250E-04 0.21546847E-08-0.13064091E-12 2 !-0.19418488E+05-0.98926743E+02-0.38477581E+01 0.11142570E+00-0.65691907E-04 3 ! 0.95488213E-08 0.31648093E-11-0.10805155E+05 0.52812469E+02 4 ph#C3H4YOH C 9H 10O 1G 0300.00 5000.00 1000.00 1 0.20594652E+02 0.30479543E-01-0.10158759E-04 0.15920524E-08-0.96576081E-13 2 -0.13237842E+05-0.79549500E+02-0.34123564E+01 0.88752650E-01-0.54237269E-04 3 0.93746788E-08 0.19034965E-11-0.60202227E+04 0.46956963E+02 4 ph#C3H5O2 C 9H 10O 2G 0300.00 5000.00 1000.00 1 0.23842012E+02 0.29288687E-01-0.95405476E-05 0.14739516E-08-0.88687216E-13 2 -0.63527148E+04-0.93138451E+02-0.20631325E+01 0.93276538E-01-0.59137772E-04 3 0.10989339E-07 0.18871146E-11 0.13169031E+04 0.42952972E+02 4 ph#C3H4CHO C 10H 10O 1G 0300.00 5000.00 1000.00 1 0.45416885E+02-0.51049055E-02 0.57487214E-05-0.14596300E-08 0.11978550E-12 2 -0.16243258E+05-0.21695683E+03 0.33641216E+00 0.75909235E-01-0.29391080E-04 3 -0.30344076E-08 0.10712129E-11 0.24682056E+03 0.31290886E+02 4 !ph#C7H10#phY2 C 19H 22 G 0300.00 5000.00 1000.00 1 ! 0.42656193E+02 0.62387794E-01-0.20496076E-04 0.31882774E-08-0.19288641E-12 2 !-0.12551406E+04-0.19224780E+03-0.89939270E+01 0.18700282E+00-0.11744606E-03 3 ! 0.25657290E-07 0.12854778E-11 0.14491201E+05 0.80539291E+02 4 !ph#C8H12#phY2 C 20H 24 G 0300.00 5000.00 1000.00 1 ! 0.45634224E+02 0.66751570E-01-0.21801423E-04 0.33738785E-08-0.20321163E-12 2 !-0.51542734E+04-0.20651433E+03-0.87669945E+01 0.19584893E+00-0.11739468E-03 3 ! 0.20247917E-07 0.37667430E-11 0.11550177E+05 0.81358078E+02 4 !HCOOH C 1H 2O 2G 0300.00 5000.00 1000.00 1 ! 0.45464592E+01 0.80251126E-02-0.30039655E-05 0.51283428E-09-0.33126418E-13 2 !-0.47485980E+05 0.11247597E+01 0.14237809E+01 0.16171511E-01-0.96905951E-05 3 ! 0.19028237E-08 0.23235068E-12-0.46608219E+05 0.17362677E+02 4 ph#C3H4COOOH C 10H 10O 3G 0300.00 5000.00 1000.00 1 -0.21033926E+02 0.11347128E+00-0.52700179E-04 0.10470667E-07-0.75341458E-12 2 -0.32695156E+04 0.16336674E+03-0.29691012E+01 0.11486778E+00-0.90764421E-04 3 0.25189925E-07 0.27442191E-11-0.13723848E+05 0.50434166E+02 4 C3H6O#3 C 3H 6O 1G 0300.00 5000.00 1000.00 1 0.92318726E+01 0.15268427E-01-0.50916997E-05 0.79965518E-09-0.48654887E-13 2 -0.15869763E+05-0.25340225E+02 0.85553598E+00 0.29246954E-01-0.10039151E-04 3 -0.44088366E-09 0.52547441E-12-0.12638229E+05 0.21286636E+02 4 C3H6O3 C 3H 6O 3 G 0300.00 5000.00 1000.00 1 0.54758081E+01 0.20323459E-01-0.91444454E-05 0.17777224E-08-0.12597597E-12 2 -0.11801455E+05-0.32571678E+01 0.32142591E-01 0.27851876E-01-0.13119045E-04 3 0.61531744E-08-0.26709342E-11-0.93820029E+04 0.27982979E+02 4 C3H7OOH C 3H 8O 2 G 0300.00 5000.00 1000.00 1 0.11336926E+02 0.20394048E-01-0.67093242E-05 0.10477861E-08-0.63728191E-13 2 -0.30575133E+05-0.29776390E+02 0.10277675E+01 0.49290877E-01-0.32700023E-04 3 0.73782482E-08 0.10003533E-11-0.27846254E+05 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C4H8OE#5 C 4H 8O 1 G 0300.00 5000.00 1000.00 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.22193549E+05 0.18116014E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.22193549E+05 0.18116014E+02 4 C4H10O2P C 4H 10O 2 G 0300.00 5000.00 1000.00 1 0.13364201E+02 0.26301583E-01-0.87335775E-05 0.13712343E-08-0.83620455E-13 2 -0.33817000E+05-0.38009354E+02 0.83388466E+00 0.60939860E-01-0.39002498E-04 3 0.78341813E-08 0.16028346E-11-0.30469209E+05 0.26467260E+02 4 C4H6O4E#4KP C 4H 6O 4 G 0300.00 5000.00 1000.00 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.22193549E+05 0.18116014E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.22193549E+05 0.18116014E+02 4 C4H6O4E#5KP C 4H 6O 4 G 0300.00 5000.00 1000.00 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.22193549E+05 0.18116014E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 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0.13647225E-01-0.34304726E-05 0.43994641E-09-0.23313984E-13 2 -0.32291219E+05-0.50888458E+02 0.15996531E+00 0.58464825E-01-0.50260638E-04 3 0.21359231E-07-0.32207932E-11-0.27963920E+05 0.30100128E+02 4 C3H5OH-2OOH3 C 3H 7O 3 G 0300.00 5000.00 1000.00 1 0.16584057E+02 0.12210160E-01-0.28695506E-05 0.35002889E-09-0.17917562E-13 2 -0.25743678E+05-0.50869965E+02 0.55698651E+00 0.64032070E-01-0.68608315E-04 3 0.39450498E-07-0.91733452E-11-0.21658670E+05 0.30143957E+02 4 C3H5OH-2OOH1 C 3H 7O 3 G 0300.00 5000.00 1000.00 1 0.15953204E+02 0.12727518E-01-0.30410883E-05 0.37763540E-09-0.19682803E-13 2 -0.28124572E+05-0.47873238E+02 0.13482890E+01 0.59321310E-01-0.61305851E-04 3 0.34454427E-07-0.78041983E-11-0.24357262E+05 0.26139730E+02 4 C3H5OH-1OOH2 C 3H 7O 3 G 0300.00 5000.00 1000.00 1 0.15624223E+02 0.12769021E-01-0.30227959E-05 0.37246847E-09-0.19295739E-13 2 -0.28957141E+05-0.46285316E+02 0.10227159E+01 0.62609330E-01-0.71423958E-04 3 0.44975796E-07-0.11438196E-10-0.25342455E+05 0.26925549E+02 4 C3H5OH-1OOH3 C 3H 7O 3 G 0300.00 5000.00 1000.00 1 0.16584057E+02 0.12210160E-01-0.28695506E-05 0.35002889E-09-0.17917562E-13 2 -0.25743678E+05-0.51563042E+02 0.55698651E+00 0.64032070E-01-0.68608315E-04 3 0.39450498E-07-0.91733452E-11-0.21658670E+05 0.29450878E+02 4 C3H5OH-2OOH3OO C 3H 7O 5 G 0300.00 5000.00 1000.00 1 0.20686237E+02 0.13271692E-01-0.31402526E-05 0.38618361E-09-0.19946039E-13 2 -0.43688055E+05-0.68731880E+02 0.18450787E+01 0.68957217E-01-0.63039821E-04 3 0.27645758E-07-0.42307178E-11-0.38695871E+05 0.27648666E+02 4 C3H5OH-2OOH1OO C 3H 7O 5 G 0300.00 5000.00 1000.00 1 0.20912535E+02 0.12278805E-01-0.27444160E-05 0.32370615E-09-0.16263798E-13 2 -0.39974742E+05-0.72021652E+02 0.95204133E+00 0.65533720E-01-0.43275770E-04 3 0.14996968E-08 0.60683169E-11-0.34642172E+05 0.30958170E+02 4 C3H5OH-1OOH2OO C 3H 7O 5 G 0300.00 5000.00 1000.00 1 0.18064138E+02 0.17286547E-01-0.46779483E-05 0.63421912E-09-0.34966110E-13 2 -0.46705273E+05-0.57853569E+02 0.44117289E+01 0.40109970E-01 0.16066937E-04 3 -0.54192856E-07 0.24965648E-10-0.42672891E+05 0.15283614E+02 4 C3H5OH-1OOH3OO C 3H 7O 5 G 0300.00 5000.00 1000.00 1 0.20686237E+02 0.13271692E-01-0.31402526E-05 0.38618361E-09-0.19946039E-13 2 -0.43688078E+05-0.68038490E+02 0.18601471E+01 0.68854868E-01-0.62798637E-04 3 0.27409005E-07-0.41481185E-11-0.38697520E+05 0.28277996E+02 4 C6H5C2H2OO C 8H 7O 2G 0300.00 5000.00 1000.00 1 0.34364510E+02 0.40085614E-02-0.48301172E-06 0.41340330E-10-0.20181015E-14 2 0.10672035E+05-0.15839786E+03-0.19047726E+01 0.82652502E-01-0.55861601E-04 3 0.13557667E-07-0.51604565E-12 0.22802598E+05 0.36809895E+02 4 C6H5C2HOOH C 8H 7O 2G 0300.00 5000.00 1000.00 1 0.33213402E+02 0.45551118E-02-0.56743687E-06 0.47054603E-10-0.21361684E-14 2 0.00000000E+00-0.14942484E+03-0.19340770E+00 0.74489489E-01-0.47350135E-04 3 0.10990243E-07-0.68893280E-12 0.00000000E+00 0.31322170E+02 4 R26C4H9 C 4H 9O 0 G 0300.00 5000.00 1000.00 1 0.91747866E+01 0.21585446E-01-0.64412134E-05 0.93755681E-09-0.54289804E-13 2 0.38666875E+04-0.21023289E+02 0.29204533E-01 0.48017062E-01-0.35344234E-04 3 0.15335065E-07-0.28077699E-11 0.63821201E+04 0.26061253E+02 4 R28C4H9O2U C 4H 9O 2 G 0300.00 5000.00 1000.00 1 0.15595833E+02 0.19481253E-01-0.54285274E-05 0.75312029E-09-0.42252778E-13 2 -0.14495612E+05-0.51581955E+02 0.24988347E+00 0.58799535E-01-0.39250695E-04 3 0.10553014E-07 0.14231263E-13-0.99960186E+04 0.28736156E+02 4 R29C4H9O2U C 4H 9O 2 G 0300.00 5000.00 1000.00 1 0.16361448E+02 0.18758347E-01-0.51723669E-05 0.71152551E-09-0.39656128E-13 2 -0.17269072E+05-0.56386620E+02-0.58159930E+00 0.65555476E-01-0.51889827E-04 3 0.20125093E-07-0.25961908E-11-0.12494188E+05 0.31381353E+02 4 R32C4H9O2P C 4H 9O 2 G 0300.00 5000.00 1000.00 1 0.16051500E+02 0.17864266E-01-0.46945179E-05 0.62312139E-09-0.33868511E-13 2 -0.85626572E+04-0.49861786E+02 0.41746065E+00 0.66929147E-01-0.66410845E-04 3 0.38230098E-07-0.93350154E-11-0.44304644E+04 0.29717245E+02 4 R33C4H9O2P C 4H 9O 2 G 0300.00 5000.00 1000.00 1 0.15836190E+02 0.18276053E-01-0.48705583E-05 0.65426875E-09-0.35914597E-13 2 -0.85232832E+04-0.48764397E+02 0.14225247E+01 0.59792988E-01-0.50404382E-04 3 0.23572246E-07-0.44956040E-11-0.45277007E+04 0.25527254E+02 4 R34C4H9O2P C 4H 9O 2 G 0300.00 5000.00 1000.00 1 0.16399406E+02 0.17848140E-01-0.47433541E-05 0.63675132E-09-0.34983135E-13 2 -0.76287998E+04-0.52082130E+02 0.60832828E+00 0.64633384E-01-0.58237252E-04 3 0.29281617E-07-0.61640532E-11-0.33344470E+04 0.28944464E+02 4 R35C4H9O2P C 4H 9O 2 G 0300.00 5000.00 1000.00 1 0.17164682E+02 0.17129254E-01-0.44909089E-05 0.59581257E-09-0.32413129E-13 2 -0.10755076E+05-0.56888702E+02-0.28616673E+00 0.71833134E-01-0.71955736E-04 3 0.39939927E-07-0.91607989E-11-0.61782432E+04 0.31853411E+02 4 R36C4H9O2P C 4H 9O 2 G 0300.00 5000.00 1000.00 1 0.16552919E+02 0.17643027E-01-0.46683172E-05 0.62521122E-09-0.34322442E-13 2 -0.11277731E+05-0.53300163E+02 0.54561597E+00 0.66874735E-01-0.63849686E-04 3 0.33968135E-07-0.74029021E-11-0.70211748E+04 0.28361181E+02 4 R37C4H9O2P C 4H 9O 2 G 0300.00 5000.00 1000.00 1 0.17199587E+02 0.17067039E-01-0.44542708E-05 0.58712485E-09-0.31697667E-13 2 -0.10416741E+05-0.57083076E+02-0.30731210E+00 0.71974047E-01-0.72281437E-04 3 0.40254292E-07-0.92689320E-11-0.58236343E+04 0.31943792E+02 4 R40C4H9O4UP C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.21167318E+02 0.18341102E-01-0.48231136E-05 0.64272282E-09-0.35146416E-13 2 -0.28657455E+05-0.73493263E+02 0.12464113E+01 0.75056180E-01-0.62279512E-04 3 0.24012136E-07-0.27494615E-11-0.23241445E+05 0.29017382E+02 4 R41C4H9O4UP C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.21235804E+02 0.18219627E-01-0.47519902E-05 0.62594929E-09-0.33771851E-13 2 -0.28956703E+05-0.73874031E+02 0.12393204E+01 0.75103648E-01-0.62390653E-04 3 0.24121507E-07-0.27879452E-11-0.23512396E+05 0.29048790E+02 4 R42C4H9O4UP C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.20459984E+02 0.18947383E-01-0.50042804E-05 0.66612793E-09-0.36245394E-13 2 -0.26176057E+05-0.69698662E+02 0.22620471E+01 0.67043088E-01-0.46687997E-04 3 0.11577567E-07 0.84215762E-12-0.21034941E+05 0.24897638E+02 4 R43C4H9O2P C 4H 9O 2 G 0300.00 5000.00 1000.00 1 0.16051825E+02 0.17835706E-01-0.46704640E-05 0.61662292E-09-0.33299782E-13 2 -0.10429027E+05-0.49870140E+02 0.38599816E+00 0.67110069E-01-0.67045628E-04 3 0.39030780E-07-0.96601217E-11-0.62868374E+04 0.29860762E+02 4 R44C4H9O4UP C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.21167318E+02 0.18341102E-01-0.48231136E-05 0.64272282E-09-0.35146416E-13 2 -0.28657498E+05-0.74186813E+02 0.12686193E+01 0.74901491E-01-0.61907209E-04 3 0.23640323E-07-0.26179115E-11-0.23243809E+05 0.28230011E+02 4 R45C4H9O4UP C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.21888067E+02 0.17680371E-01-0.45973793E-05 0.60718119E-09-0.32980075E-13 2 -0.31678523E+05-0.78729637E+02 0.63410324E+00 0.80357298E-01-0.71632960E-04 3 0.30559153E-07-0.43843913E-11-0.26035541E+05 0.30032263E+02 4 R46C4H9O4UP C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.21233110E+02 0.18224197E-01-0.47545814E-05 0.62654804E-09-0.33820220E-13 2 -0.28955465E+05-0.73860313E+02 0.11942649E+01 0.75426735E-01-0.63191830E-04 3 0.24944015E-07-0.30860438E-11-0.23507730E+05 0.29236444E+02 4 R47C4H9O4UP C 4H 9O 4 G 0300.00 5000.00 1000.00 1 0.20391235E+02 0.18253328E-01-0.46773666E-05 0.61028504E-09-0.32827999E-13 2 -0.30165498E+05-0.71210388E+02 0.36108353E+01 0.48481815E-01 0.80780710E-05 3 -0.47805617E-07 0.22261772E-10-0.25106098E+05 0.18663290E+02 4 RC4H7OE#4 C 4H 7O 1 G 0300.00 5000.00 1000.00 1 0.20391235E+02 0.18253328E-01-0.46773666E-05 0.61028504E-09-0.32827999E-13 2 -0.30165498E+05-0.71210388E+02 0.36108353E+01 0.48481815E-01 0.80780710E-05 3 -0.47805617E-07 0.22261772E-10-0.25106098E+05 0.18663290E+02 4 RC4H7OE#5 C 4H 7O 1 G 0300.00 5000.00 1000.00 1 0.20391235E+02 0.18253328E-01-0.46773666E-05 0.61028504E-09-0.32827999E-13 2 -0.30165498E+05-0.71210388E+02 0.36108353E+01 0.48481815E-01 0.80780710E-05 3 -0.47805617E-07 0.22261772E-10-0.25106098E+05 0.18663290E+02 4 RC4H7O3E#4U C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.20391235E+02 0.18253328E-01-0.46773666E-05 0.61028504E-09-0.32827999E-13 2 -0.30165498E+05-0.71210388E+02 0.36108353E+01 0.48481815E-01 0.80780710E-05 3 -0.47805617E-07 0.22261772E-10-0.25106098E+05 0.18663290E+02 4 RC4H7O3E#5U C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.20391235E+02 0.18253328E-01-0.46773666E-05 0.61028504E-09-0.32827999E-13 2 -0.30165498E+05-0.71210388E+02 0.36108353E+01 0.48481815E-01 0.80780710E-05 3 -0.47805617E-07 0.22261772E-10-0.25106098E+05 0.18663290E+02 4 RC4H7O3E#4P C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.20391235E+02 0.18253328E-01-0.46773666E-05 0.61028504E-09-0.32827999E-13 2 -0.30165498E+05-0.71210388E+02 0.36108353E+01 0.48481815E-01 0.80780710E-05 3 -0.47805617E-07 0.22261772E-10-0.25106098E+05 0.18663290E+02 4 RC4H7O3E#5P C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.20391235E+02 0.18253328E-01-0.46773666E-05 0.61028504E-09-0.32827999E-13 2 -0.30165498E+05-0.71210388E+02 0.36108353E+01 0.48481815E-01 0.80780710E-05 3 -0.47805617E-07 0.22261772E-10-0.25106098E+05 0.18663290E+02 4 RC4H7O5E#4UP C 4H 7O 5 G 0300.00 5000.00 1000.00 1 0.20391235E+02 0.18253328E-01-0.46773666E-05 0.61028504E-09-0.32827999E-13 2 -0.30165498E+05-0.71210388E+02 0.36108353E+01 0.48481815E-01 0.80780710E-05 3 -0.47805617E-07 0.22261772E-10-0.25106098E+05 0.18663290E+02 4 RC4H7O5E#5UP C 4H 7O 5 G 0300.00 5000.00 1000.00 1 0.20391235E+02 0.18253328E-01-0.46773666E-05 0.61028504E-09-0.32827999E-13 2 -0.30165498E+05-0.71210388E+02 0.36108353E+01 0.48481815E-01 0.80780710E-05 3 -0.47805617E-07 0.22261772E-10-0.25106098E+05 0.18663290E+02 4 RC3H5O C 3H 5O 1 G 0300.00 5000.00 1000.00 1 0.20391235E+02 0.18253328E-01-0.46773666E-05 0.61028504E-09-0.32827999E-13 2 -0.30165498E+05-0.71210388E+02 0.36108353E+01 0.48481815E-01 0.80780710E-05 3 -0.47805617E-07 0.22261772E-10-0.25106098E+05 0.18663290E+02 4 RC4H7O C 4H 7O 1 G 0300.00 5000.00 1000.00 1 0.20391235E+02 0.18253328E-01-0.46773666E-05 0.61028504E-09-0.32827999E-13 2 -0.30165498E+05-0.71210388E+02 0.36108353E+01 0.48481815E-01 0.80780710E-05 3 -0.47805617E-07 0.22261772E-10-0.25106098E+05 0.18663290E+02 4 RC3H5O3 C 3H 5O 3 G 0300.00 5000.00 1000.00 1 0.20391235E+02 0.18253328E-01-0.46773666E-05 0.61028504E-09-0.32827999E-13 2 -0.30165498E+05-0.71210388E+02 0.36108353E+01 0.48481815E-01 0.80780710E-05 3 -0.47805617E-07 0.22261772E-10-0.25106098E+05 0.18663290E+02 4 RC4H7O3 C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.20391235E+02 0.18253328E-01-0.46773666E-05 0.61028504E-09-0.32827999E-13 2 -0.30165498E+05-0.71210388E+02 0.36108353E+01 0.48481815E-01 0.80780710E-05 3 -0.47805617E-07 0.22261772E-10-0.25106098E+05 0.18663290E+02 4 coke C 17H 20O 0 G 0300.00 5000.00 1000.00 1 0.37494434E+02 0.57542648E-01-0.19075862E-04 0.29899183E-08-0.18202680E-12 2 -0.90791641E+04-0.16850812E+03-0.86093445E+01 0.16739100E+00-0.10075440E-03 3 0.17480804E-07 0.32221940E-11 0.50230522E+04 0.75275070E+02 4 DBF C 12H 8O 1 G 0300.00 5000.00 1000.00 1 0.37494434E+02 0.57542648E-01-0.19075862E-04 0.29899183E-08-0.18202680E-12 2 -0.90791641E+04-0.16850812E+03-0.86093445E+01 0.16739100E+00-0.10075440E-03 3 0.17480804E-07 0.32221940E-11 0.50230522E+04 0.75275070E+02 4 EnD REACTIOnS ! Pascal C0 C2 lumped data base ********************************************* ! VERSION X.X 01/2002 ************************************************** !REACTIONS DE LA MATRICE O(0)C(y)H(z)! !REACTIONS DE H2! R1H+R1H+M=H2+M 1.87E18 -1.00 0.0 !(1,-1)! 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 !(3,-3)! N2/.4/ O2/.4/ B2CO/.75/ CO2/1.5/ H2O/6.5/ CH4/.48/ HE/0.35/ 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 !(8,-8)! 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)! R10C2H3V+R4CH3=C3H6Y 2.5E13 0. 0. !(37,-37)! Ajout roda Butbz ! a ajouter car cote ds base c0-c2 !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 5.0E7 1.93 13.0E3 !(35,-35)SLAGLE96! C2H4Z+R4CH3=CH4+R10C2H3V 6.3E11 0. 16.0E3 !(36,-36)BACK89! !REACTIONS DE R11C2H5! R11C2H5(+M)=C2H4Z+R1H(+M) 8.2E13 0. 40.0E3 !(37,-37) BAULCH94! 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)! 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 !(77,-77)! 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 !(78,-78)! 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 1.4E4 2.68 12.0E3 !(92,-92)! R2OH+C2H2=CH2COZ+R1H 2.2E-4 4.5 -1.0E3 !(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 3.4E9 1.18 -0.4E3 !(131,-131)! !REACTIONS DE R7CH3O! R7CH3O+M=HCHO+R1H+M 1.55E14 0.00 13.5E3 !(132,-132)! 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)! 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)! 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 R12CHCOZD! 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 CH2COZD! 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=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-mecanisme 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) 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/ HE/0.35/ N2/0.67/ 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=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=R5CHO+R5CHO 7.0E7 1.8 30.6E3 !(264,-264)! 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 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+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)! 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 1.5E14 0. 23.6E3 !(304,-304)! 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 !(314)! ! 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 !(-314)! ! 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/ !REACTIONS DE H2O2! H2O2(+M)=R2OH+R2OH(+M) 2.00E12 0.90 48.7E3 !(-314)! MAXIMILIEN+RODA HE/0.44/ AR/0.68/ O2/0.79/ N2/1.00/ CO2/1.06/ H2O/5.1/ H2O2/5.2/ LOW /3.7E24 -2.3 48.7E3/ TROE /0.43 1. 1.E8/ !REACTIONS DE H2O2! P au dessus de 40 bar ********** !R2OH+R2OH(+ M)=>H2O2 (+ M) 1.23E13 -0.37 0.00 !(314)! roda 7.23/6 roda pression ! 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) 7.00E15 0.00 48.5E3 !(-314)! roda 3.0e14 * 20 ! 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/ 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)! 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 ! duplicate en bas !C2H4Z+R4CH3=>nC3H7 2.1E11 0. 7.35E3 !(407)! ! duplicate en bas !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=>C3H4 1.7E14 0. 0. !(27,-27)! !C2H2+B5CH2=>C3H4 3.5E12 0. 0. !(28,-28)! !C2H2+R4CH3=>C3H4+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)! !R10C2H3V+R10C2H3V=>C4H6YZ 9.6E12 0. 0. !(41,-41)! !REACTIONS DE C2H4! !C2H4Z+B4CH=>C3H4+R1H 1.3E14 0. -0.3E3 !(46,-46)! !C2H4Z+B6CH2=>C3H6Y 9.6E13 0. 0. !(47,-47)! !C2H4Z+B5CH2=>C3H6Y 3.2E12 0. 5.1E3 !(48,-48)! !C2H4Z+R9C2H=>C4H4+R1H 1.2E13 0. 0. !(50,-50)! !C2H4Z+R4CH3=>C3H6Y+R1H 6.6E11 0. 15.9E3 !! !C2H4Z+R10C2H3V=>C4H6YZ+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! !R7CH3O+R4CH3=CH3OCH3 1.2E13 0. 0. !(159,-159)! !R7CH3O+R7CH3O=>CH3OOCH3 1.8E12 0. 0. !(172,-172)! !REACTIONS DE CH2OH! 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)! !R14CH3CO+R5CHO=>CH3COCHO 1.8E13 0. 0. !(237,-237)! !R14CH3CO+R6CH2OH=>CH3COCH2OH 1.2E13 0. 0. !(241,-241)! !R14CH3CO+R14CH3CO=>CH3COCOCH3 1.2E13 0. 12.3E3 !(243,-243)! !REACTIONS RAJOUTEES POUR TENIR COMPTE DE L ACROLEINE !C3H6Y+B1O=CH3CHCO+2R1H 5.0E7 1.76 -1.22E3 !! !CH3CHCO+R2OH=B2CO+R10C2H3V+H2O 4.0E6 2.0 0.0 !! !CH3CHCO+B1O=B2CO+R10C2H3V+R2OH 7.2E12 0.0 2.0E3 !! !CH3CHCO+R1H=B2CO+R10C2H3V+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=B2CO+R10C2H3V+H2O 1.0E13 0.0 0.0 !! C2H3CHO+B1O=B2CO+R10C2H3V+R2OH 7.2E12 0.0 2.0E3 !! C2H3CHO+B1O=CH2COZ+R5CHO+R1H 5.0E7 1.76 0.08E3 !! C2H3CHO+R1H=B2CO+R10C2H3V+H2 4.0E13 0.0 4.2E3 !! C2H3CHO+R1H=C2H4Z+R5CHO 2.0E13 0.0 3.5E3 !! C2H3CHO+O2=B2CO+R10C2H3V+R3OOH 3.0E13 0.0 36.0E3 !! !R49C3H5Y+R3OOH=C2H3CHO+R1H+R2OH 7.0E18 -2.0 0.0 !! !R49C3H5Y+O2=C2H3CHO+R2OH 1.8E13 -0.41 22.9E3 !! !R49C3H5Y+B1O=C2H3CHO+R1H 1.8E14 0.0 0.0 !! !!!!!!!!!!!! !! FIn de la base C0-C2 !!!!!!!!!!!! !*****************************************************! ! 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 !! MF car i<<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 4.6E5 2.5 9.8E3 !! C3H6Y+R1H=tC3H5+H2 8.0E5 2.5 12.3E3 !! 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=R1H+R4CH3+CH2COZ 3.6E6 2.15 -0.8E3 !! MF C3H6Y+B1O=>CH2COZ+R1H+R4CH3 1.2E+5 2.56 -1130.0 ! AOZ 2579 ! meca olivier C3H6Y+B1O=C3H5Y+R2OH 1.7E11 0.7 5.9E3 !! C3H6Y+R2OH=HCHO+R11C2H5 2.9E12 0.0 -0.9E3 !! 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 nC3H7 et iC3H7 ***** CH3CH2CH2(.) et CH3CH(.)CH3 ***** ! nC3H7 = R4CH3+C2H4Z 6.400E+12 0.00 31000.0 nC3H7 = R1H+C3H6Y 3.000E+13 0.00 38000.00 iC3H7 = R1H+C3H6Y 6.000E+13 0.00 39000.00 nC3H7 = iC3H7 1.960E+10 1.00 38600.00 nC3H7+O2 =R3OOH+C3H6Y 1.600E+12 0.00 5000.00 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+nC3H7 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+nC3H7 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+nC3H7 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+nC3H7 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+nC3H7 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+nC3H7 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+nC3H7 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+nC3H7 6.0E+0011 0.000 13500.0 ! ME 34 CR C3H8+iC3H7=>C3H8+nC3H7 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 !! MF car i<<0 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 !! MF car i<<0 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!* MF car i<<0 !****** 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 3.02E3 ! BENSON ! 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 !! !*** 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 4.5E16 -1.39 1.0E3 !estimé par {O2+C2H3=HCHO+CHO} ! nC4H5+O2=C4H4+R3OOH 1.34E6 1.61 -400 !estimé par la cst de la {O2+C2H3=C2H2+OOH} ! !****** 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 !! ! MF iC4H5+R1H => C4H6Z2 1.0E12 0.0 0.0 !! ajout MF 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 !! !*** !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 2.0E11 0.0 59.5E3 !!MF car i<<0 !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 3.7E-1 4.0 8.2E3 !! *** 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=C4H5-2+R1H 3.2E15 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 50.0E3 !Estimated! !*************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 !! !***************************************************************************! !**********************************************************************************! !* 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 55600 !Ingham 94! !**************************************************************************! !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 31000 !HEYBERGER02 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! benzyl=C5H5C2H2 3.2E15 0.0 42.9E3 !-modif-fbl! C5H5C2H2=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 C5H5#+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 !! C6H6#+C3H5Y=C6H5#+C3H6Y 6.3E11 0.0 20.0E3 !estimated! 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=C6H5O#+B1O 2.6E13 0.0 6.1E3 !! C6H5#+O2=OC6H4O+R1H 3.0E13 0.0 9.0E3 !! C6H5#+O2=C6H5O2 2.2E19 -2.5 0.0 !estimated! !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! 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! C6H5O2=OC6H4O+R1H 2.0E13 0.0 30.0E3 !estimated! C6H5O2=C5H4O#+R5CHO 2.0E13 0.0 30.0E3 !estimated! !see DA COSTA01! !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=OC6H4OH 2.6E10 0.47 8.0E3 !! 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! 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! C5H5#+R1H=C5H6# 1.0E14 0.0 0.0 !estimated! 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=>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! !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! !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 2.0E12 0.0 8.1E3 !! 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 !*modif Zhenyu*! !toluene = benzyl+ R1H 1.0E15 0.0 88.9E3 !! toluene=benzyl+R1H 2.09E15 0.0 87.51E3 !! !*modif Zhenyu*! !toluene=C6H5#+R4CH3 1.0E16 0.0 97.0E3 !! toluene=C6H5#+R4CH3 2.66E16 0.0 97.88E3 ! !**BIMOLECULAR INITITIATION !*modif Zhenyu*! !toluene+O2=benzyl+R3OOH 1.8E12 0.0 39.7E3 !! !toluene+O2=benzyl+R3OOH 2.1E12 0.0 38.6E3 ! toluene+O2=benzyl+R3OOH 2.18E7 2.5 46.045E3 ! in Sakai07 !**ADDITIONS !*modif Zhenyu*! !toluene+R1H=C6H6#+R4CH3 5.8E13 0.0 8.1E3 !! toluene+R1H=C6H6#+R4CH3 5.67E8 1.43 5.65E3 !Calcul CBS-QB3 Fournet 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! !*addition Zhenyu* toluene+R2OH=C6H5OH#+R4CH3 7.83E2 2.884 3.2193E3 !Seta V Nakajima V Miyoshi JPCA 2006 !toluene+R2OH=C6H5OH#+R4CH3 1E5 2.58 1134.0 !Olive as benzene+OH !**METATHESES !**METATHESES WITH ABSTRACTION OF BENZYLIC H-ATOM !*modif Zhenyu*! !toluene+R1H=benzyl+H2 1.2E14 0.0 8.4E3 ! toluene+R1H=benzyl+H2 2.92E6 2.372 5.81E3 !Calcul CBS-QB3 Fournet 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 !! !*modif Zhenyu*! !toluene+R4CH3=benzyl+CH4 1.6E12 0.0 11.1E3 !! toluene+R4CH3=benzyl+CH4 3.91E0 3.76 6.98E3 !Calcul CBS-QB3 Fournet !*Addition Zhenyu*! toluene+R5CHO=benzyl+HCHO 3.77E13 0.0 23.7874E3 !MEHL 09 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! 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! !*modif Zhenyu*! !toluene+R1H=C6H4CH3+H2 6.0E08 1.0 16.8E3 !! toluene+R1H=C6H4CH3+H2 1.22E08 2.031 15.88E3 !as C6H6#+R1H=C6H5#+H2 CBS-QB3 Fournet toluene+B1O=C6H4CH3+R2OH 2.0E13 0.0 14.7E3 !! !*modif Zhenyu*! !toluene+R2OH=C6H4CH3+H2O 1.6E08 1.42 1.45E3 !! toluene+R2OH=C6H4CH3+H2O 1.36E4 2.7 0.6196E3 !! in Sakai07 !*modif Zhenyu*! !toluene+R3OOH=C6H4CH3+H2O2 5.5E12 0.0 28.9E3 !! toluene+R3OOH=C6H4CH3+H2O2 9.2E12 0.0 28.81E3 !! in Sakai07 !*modif Zhenyu*! !toluene+R4CH3=C6H4CH3+CH4 2.0E12 0.0 15.0E3 !! !(d) :Rate constant taken equal to that of the same reaction in the case of benzene! toluene+R4CH3=C6H4CH3+CH4 2.07E0 3.861 13.3E3 !as C6H6#+R4CH3=C6H5#+CH4 CBS-QB3 Fournet !******************************! !*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 !! !*Addition Zhenyu*! benzyl=C5H5CCH+R1H 3.16E15 0.0 85.205E3 !Lindstedt96 global reaction !**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+R2OH=C6H5CH2OH 2.0E13 0.0 0.0 !! benzyl+R3OOH=C6H5CH2OOH 5.0E12 0.0 0.0 !! !*modif Zhenyu*! !2benzyl=bibenzyl 5.01E12 0.0 0.454E3 !! in Sakai07 2benzyl=bibenzyl 2.5E11 0.4 0.0 !! !benzyl+R4CH3=etC6H5 5.0E12 0.0 0.0 !! !benzyl+R4CH3=etC6H5 1.2E13 0.0 0.221e3 !! etC6H5 = benzyl + R4CH3 6.1e15 0.0 75120 !! !SQUIB : 92BAU/COB !Baulch,D.L.; Cobos,C.J.; Cox,R.A.; Esser,C.; Frank,P.; Just,Th.; Kerr,J.A.; Pilling,M.J.; Troe,J.; Walker,R.W.; Warnatz,J. !Evaluated kinetic data for combustion modelling !J. Phys. Chem. Ref. Data 21, 411-429 (1992) !Reaction : Ethylbenzene = Benzyl + ·CH3 !k = 6.1e+15*exp(-75.12 kcal/RT) s**(-1) unimolecular !T = 770 - 1800K !Uncertainty = 2.51 !Data type : Extensive literature review !*************************************! !*REACTIONS OF METHYL PHENYL RADICALS*! !*************************************! !**reactions with oxygen C6H4CH3+O2=OC6H4CH3+B1O 2.6E13 0.0 6.1E3 !! C6H4CH3+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! !***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 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! !*************************************! !*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! !***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)! !**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 1.5E3 !! 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*! !***********************************! C6H5CH2OOH=C6H5CH2O+R2OH 1.5E16 0.0 42.0E3 !! !(r) : Rate constant taken equal to that the decomposition of hydroperoxide species ! ! proposed by Bounaceur ! !******************************************! !*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 2.0E14 0. 23.3E3 !! !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 !! !SQUIB : 88MUL/TRO3 !Muller-Markgraf, W.; Troe, J. !Thermal decomposition of ethylbenzene, styrene, and bromophenylethane: UV absorption study in shock waves !J. Phys. Chem. 92, 4914 (1988) !Reaction : Ethylbenzene = 1-phenylethyl + H· !k = 2.51e+15*exp(-81.26 kcal/RT) s**(-1) unimolecular !k is upper limit !T = 1250 - 1680K !Bath gas : Ar !P = 0.496 - 0.763 bar !Data type : Estimated: thermochemical kinetic or other !** 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 1.2E9 1.0 -1.13E3 !! /3roda 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 1.112 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 2.8E7 2.0 7.7E3 !! etC6H5+B1O=C8H9#-1+R2OH 5.1E13 0.0 7.85E3 !! etC6H5+R2OH=C8H9#-1+H2O 2.7E6 2.0 0.45E3 !! etC6H5+R3OOH=C8H9#-1+H2O2 6.0E11 0.0 17.0E3 !! etC6H5+R4CH3=C8H9#-1+CH4 0.3 4.0 8.2E3 !! !abstraction of three primary H atoms!.3 !** Decompositions C8H9#-1=C2H4Z+C6H5# 7.1E14 0.0 43.5E3 !! C8H9# =R1H+styrene 3.1e13 0.0 50670 ! C8H9#-1=R1H+styrene 1.6e13 0.0 34800 ! !SQUIB : 88MUL/TRO3 !Muller-Markgraf, W.; Troe, J. !Thermal decomposition of ethylbenzene, styrene, and bromophenylethane: UV absorption study in shock waves !J. Phys. Chem. 92, 4914 (1988) !Reaction : 1-phenylethyl = Styrene + H· !k = 3.16e+13*exp(-50.67 kcal/RT) s**(-1) unimolecular !T = 1250 - 1680K !Bath gas : Ar !P = 0.496 - 0.763 bar !Data type : Estimated: thermochemical kinetic or other !** Reactions of derived radicals C8H9#+O2=R3OOH+styrene 7.0E11 0.0 15.0E3 !! C8H9#+R3OOH=R2OH+R4CH3+C6H5CHO 5.0E12 0.0 0.0 !! C8H9#-1+O2=R3OOH+styrene 1.5E12 0.0 5.0E3 !! C8H9#-1+R3OOH=R2OH+HCHO+benzyl 5.0E12 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 !! styrene+R2OH=benzyl+HCHO 1.4E12 0.0 -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 6.6E5 2.53 9.2E3 !! styrene+R2OH=C6H5C2H2+H2O 1.5E6 2.0 0.4E3 !! styrene+R4CH3=C6H5C2H2+CH4 3.5E13 0.0 15.5E3 ! !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. !********************************************! !*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*! !********************************************! !*modif Zhenyu*! !bibenzyl=C14H13#+R1H 1.0E16 0.0 83.66E3 !! in Sakai07 bibenzyl=C14H13#+R1H 1.0E16 0.0 83.0E3 !! bibenzyl+O2=C14H13#+R3OOH 2.8E12 0.0 35.0E3 !! bibenzyl+R1H=C14H13#+H2 5.4E4 2.5 -1.9E3 !Table A-I-21 bibenzyl+B1O=C14H13#+R2OH 8.4E11 0.0 -2.0 !! 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 !! !*modif Zhenyu*! !bibenzyl+benzyl=C14H13#+toluene 2.2E12 0.0 13.1E3 !! bibenzyl+benzyl=C14H13#+toluene 2.2E12 0.0 9.1E3 !! in Sakai07 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! !*modif Zhenyu*! !C14H13#=stilbene+R1H 7.1E14 0.0 30.0E3 !dd C14H13#=stilbene+R1H 7.94E15 0.0 51.864E3 !! in Sakai07 !dd !Author(s): Ebert, K.H.; Ederer, H.J.; Schmidt, P.S. !Title: Chapter 26. Development of reaction models for complex gas phase reactions !Page(s): 313 - 324 !Year: 1978 !Book Title: ACS Symposium Series 65 !************************************************Ajout Emir*********************************************** !********************************************************************************************************* !********************************************************************************************************* !********************************************************************************************************* !*********************************************************************! !* Phenylacetylene !! ! !*********************************************************************! C6H5C2H2=C6H5#C2H+R1H 4.0E12 0.0 47.5E3 !Correl EvansPolani BetaSciss! C6H5C2H2+R1H=styrene 2.0E13 0.0 0.00E3 !PITSCH(mec Roda methnapht)! !addition C6H5#C2H+B1O=>C6H5#+R12CHCOZ 9.04E12 0.0 4.53E3 !analog oh+c2h2 base nist (tsang86)! C6H5#C2H+R2OH=>C6H5#+CH2COZ 1.20E12 0.0 0.46E3 Duplicate C6H5#C2H+R2OH=>C6H5#+CH2COZ 1.52E08 1.7 1.00E3 !analog oh+c2H2=>OHC2H2 (Miller 89)! Duplicate C6H5#C2H+R4CH3=>C6H5C3H3+R1H 1.35E12 1.1 27.11E3 !analog CH3+c2H2 (Davis 99)! Duplicate C6H5#C2H+R4CH3=>C6H5C3H3+R1H 1.61E40 -8.58 20.27E3 !analog CH3+c2H2 (Dean 87)! Duplicate !*********************************************************************! !* Xylenes !!! !*********************************************************************! toluene+R4CH3=>C8H10#+R1H 1.99E12 0.0 15.94E3 ! (like benzene-Nist)! !***************************** !* REACTIONS OF CUMENE !! !***************************** !**Unimolecular initiation C8H9#+R4CH3=cumene 1.5E13 0.0 0.0 !estimated (analog etC6H5)! C6H5#+iC3H7=cumene 1.5E13 0.0 0.0 !**Bimolecular initiation cumene+O2=>methylstyr+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+methylstyr+R1H 3.4E+10 0.0 1.33E3 ! Touchard! B1O+cumene=R2OH+C9H11#-1 10.2E+13 0.0 7.85E3 cumene+R1H=>H2+methylstyr+R1H 2.5E+04 2.5 -2.79E3 cumene+R1H=H2+C9H11#-1 57.0E+06 2.0 7.70E3 cumene+R2OH=>H2O+methylstyr+R1H 1.3E+06 2.0 -2.62E3 cumene+R2OH=H2O+C9H11#-1 53.4E+05 2.0 0.45E3 cumene+R3OOH=>H2O2+methylstyr+R1H 1.6E+04 2.6 10.9E3 cumene+R3OOH=H2O2+C9H11#-1 12.0E+11 0.0 17.0E3 cumene+R4CH3=>CH4+methylstyr+R1H 5.0E+10 0.0 5.6E3 cumene+R4CH3=CH4+C9H11#-1 6.0E-01 4.0 8.2E3 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=methylstyr+R1H 1.6E+13 0.0 34.3E3 ! Touchard! C9H11#-1+R1H=cumene 1.0E+14 0.0 0.0 !touchard! !*****************************! !* REACTIONS OF methylstyr !! !*****************************! C6H5C2H2+R4CH3=methylstyr 1.5E13 0.0 0.0 !estimated! methylstyr+R1H=styrene+R4CH3 5.8E13 0.0 8.1E3 ! (Toluene)! !**Bimolecular initiation methylstyr+O2=>aC3H4+C6H5#+R3OOH 1.2E13 0.0 49.0E3 !estimated (analogie etC6H5)! !**METATHESES-Decompositions B1O+methylstyr=>R2OH+aC3H4+C6H5# 5.1E+13 0.0 7.85E3 ! Touchard methylstyr+R1H=>H2+aC3H4+C6H5# 28.5E+06 2.0 7.70E3 methylstyr+R2OH=>H2O+aC3H4+C6H5# 26.7E+05 2.0 0.45E3 methylstyr+R3OOH=>H2O2+aC3H4+C6H5# 6.0E+11 0.0 17.0E3 methylstyr+R4CH3=>CH4+aC3H4+C6H5# 3.0E-01 4.0 8.2E3 !***************************** !* REACTIONS OF Anisole !! !***************************** C6H5O#+R4CH3=anisole 5.0E12 0.0 0.0 !estimated (analogie etC6H5)! !**Bimolecular initiation anisole+O2=>HCHO+C6H5#+R3OOH 1.2E13 0.0 49.0E3 !estimated (analogie etC6H5)! !**METATHESES B1O+anisole=>R2OH+HCHO+C6H5# 5.1E+13 0.0 7.85E3 ! Touchard anisole+R1H=>H2+HCHO+C6H5# 28.5E+06 2.0 7.70E3 anisole+R2OH=>H2O+HCHO+C6H5# 26.7E+05 2.0 0.45E3 anisole+R3OOH=>H2O2+HCHO+C6H5# 6.0E+11 0.0 17.0E3 anisole+R4CH3=>CH4+HCHO+C6H5# 3.0E-01 4.0 8.2E3 !*****************************! !* REACTIONS OF Benzofuran !! !*****************************! !C6H5O#+C2H2=benzofuran+R1H 1.20E12 0.0 0.46E3 !analog oh+c2h2 base nist! roda mise en reversible !C6H5#+C2H2=C6H5#C2H+R1H 4.0E13 0.0 10.1E3 !! C6H5O#+C2H2=benzofuran+R1H 4.0E13 0.0 10.1E3 !! Modif roda Butbz !benzofuran+R2OH=C6H4CH3+CO2 1.37E12 0.0 -1.04E3 ! Modif roda Butbz !benzofuran+R2OH=C6H5CO+HCHO 1.37E12 0.0 -1.04E3 ! Modif roda Butbz !benzofuran+B1O=C6H5CO+B2CO+R1H 6.00E4 2.56 -1.13E3 ! Modif roda Butbz !********************************************************************************************************* !********************************************************************************************************* !********************************************************************************************************* !********************************************************************************************************* ! Modification Roda - Avril 2011 !AJOUTS REACTION RODA : benzyl+R5CHO = ph#CH2CHO 1.0e13 0.0 0.0 ! Ketones reactions 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 ! avant issu des reactions de l'acroleine CH2CHCO=R10C2H3V+B2CO 1.0E14 0.0 34.0E3 !! CH2CHCO+B1O=R10C2H3V+CO2 1.0E14 0.0 0.0 !! ! comme les O-ring decomposition C3H5OHO#3 +R1H => H2 + C2H4Z + B2CO + R2OH 2.7E+0007 2.000 5000.0 ! DOR 3342 C3H5OHO#3 +R2OH => H2O + C2H4Z + B2CO + R2OH 7.8E+0006 2.000 -765.0 ! DOR 3343 C3H5OHO#3 +R3OOH => H2O2 + C2H4Z + B2CO + R2OH 1.2E+0012 0.000 15500.0 ! DOR 3344 C3H5OHO#3 +R4CH3 => CH4 + C2H4Z + B2CO + R2OH 6.0E+0011 0.000 9600.0 ! DOR 3345 C3H5OHO#3 +R8CH3OO => CH3OOH + C2H4Z + B2CO + R2OH 6.0E+0011 0.000 9600.0 ! DOR 3346 C3H5OHO#3 +R11C2H5 => C2H6 + C2H4Z + B2CO + R2OH 6.0E+0011 0.000 11000.0 ! DOR 3347 C3H5OHO#4 +R1H => H2 + C2H4Z + B2CO + R2OH 2.7E+0007 2.000 5000.0 ! DOR 3342 C3H5OHO#4 +R2OH => H2O + C2H4Z + B2CO + R2OH 7.8E+0006 2.000 -765.0 ! DOR 3343 C3H5OHO#4 +R3OOH => H2O2 + C2H4Z + B2CO + R2OH 1.2E+0012 0.000 15500.0 ! DOR 3344 C3H5OHO#4 +R4CH3 => CH4 + C2H4Z + B2CO + R2OH 6.0E+0011 0.000 9600.0 ! DOR 3345 C3H5OHO#4 +R8CH3OO => CH3OOH + C2H4Z + B2CO + R2OH 6.0E+0011 0.000 9600.0 ! DOR 3346 C3H5OHO#4 +R11C2H5 => C2H6 + C2H4Z + B2CO + R2OH 6.0E+0011 0.000 11000.0 ! DOR 3347 ! ajout reaction de decomposition C6H9Z#=aC3H4+C3H5Y 2.0E13 0.0 33000 !HEYBERGER02 ! ajout d'un amorcage C6H5#C2H => C6H5# + R9C2H 2.2e16 0.0 98.0e3 ! comme le toluene ph#C2H3CHO => C6H5# + C2H3CHO 2.2e16 0.0 98.0e3 ! comme le toluene !**********************************************************************************! !* *! !* MECHANISM FOR THE GAS PHASE OXIDATION OF BUTYLBENZENE *! !* *! !**********************************************************************************! !**********************************************************************************! !* *! !* PRIMARY MECHANISM OF THE OXIDATION OF BUTYLBENZENE *! !* *! !**********************************************************************************! !*************************************! !*REACTIONS OF BUTYLBENZENE MOLECULES*! !*************************************! !n- Butylbenzene Unimolecular Pressure Dependence - CURRAN !phc4h9(+m)=pbzjA+ch3(+m) 3.2930E+021 -1.593 8.8922E+04 ph#C4H9(+M)=ph#C3H6-1+R4CH3(+M) 3.2930E+021 -1.593 8.8922E+04 LOW / 1.5950E+034 -5.630 5.4290E+04 / TROE / 2.4108E-02 3.5084E+02 1.1934E+13 2.3171E+03 / !phc4h9(+m)=phch2+nc3h7(+m) 2.3040E+022 -1.586 7.7244E+04 ph#C4H9(+M)=benzyl+nC3H7(+M) 2.3040E+022 -1.586 7.7244E+04 LOW / 2.3080E+075 -17.230 5.9090E+04 / TROE / 3.0457E-03 1.6198E+02 1.7113E+02 3.4175E+03 / !phc4h9(+m)=pc4h9+c6h5(+m) 2.5430E+020 -1.239 1.0252E+05 ph#C4H9(+M)=C6H5#(+M)+R20C4H9 2.5430E+020 -1.239 1.0252E+05 LOW / 1.2680E+020 -1.520 6.7180E+04 / TROE / 1.8958E-01 4.4279E+02 1.5466E+10 2.7342E+03 / !phc4h9(+m)=Aphc2h4+c2h5(+m) 1.1440E+024 -2.218 8.726E+04 ph#C4H9(+M)=C8H9#-1+R11C2H5(+M) 1.1440E+024 -2.218 8.726E+04 LOW / 3.6430E+038 -6.790 5.2480E+04 / TROE / 3.0486E-03 3.3769E+02 7.7939E+12 2.2580E+03 / !**UMIMOLECULAR INITIATIONS avant !CASSURE LIAISON C-C !ph#C4H9=C6H5#+R20C4H9 1.00E16 0.0 97.00E3 !(Toluene)! !ph#C4H9=benzyl+nC3H7 2.45E16 0.0 74.71E3 !x10(Kingas at 1200 K)! !ph#C4H9=C8H9#-1+R11C2H5 3.23E15 0.0 84.10E3 !(Kingas at 1200 K)! !ph#C4H9=ph#C3H6-1+R4CH3 1.67E16 0.0 86.63E3 !(Kingas at 1200 K)! !COMBINATIONS WITH H ph#C4H8X+R1H=ph#C4H9 1.0E14 0.0 0.0 !(Touchard)! ph#C4H8-3+R1H=ph#C4H9 1.0E14 0.0 0.0 ph#C4H8-2+R1H=ph#C4H9 1.0E14 0.0 0.0 ph#C4H8-1+R1H=ph#C4H9 1.0E14 0.0 0.0 !**BIMOLECULAR INITIATION ph#C4H9+O2=ph#C4H8X+R3OOH 2.8E12 0.0 35.11E3 !Original is 1.4E12 0.0 35.11E3 !(Touchard,Thergas(=dHr(1200 K))! ph#C4H9+O2=ph#C4H8-3+R3OOH 1.4E13 0.0 49.91E3 !(Thergas (=dHr(1200 K))! ph#C4H9+O2=ph#C4H8-2+R3OOH 1.4E13 0.0 49.21E3 ph#C4H9+O2=ph#C4H8-1+R3OOH 2.1E13 0.0 52.29E3 !**IPSO-ADDITIONS ph#C4H9+R1H=C6H6#+R20C4H9 5.8E13 0.0 8.1E3 !(Toluene and ethylbenzene)! ph#C4H9+R4CH3=toluene+R20C4H9 1.2E12 0.0 15.9E3 !(NIST,Benzene)! ph#C4H9+R2OH=C6H5OH#+R20C4H9 8.2E2 2.9 3.2E3 !(NIST,Toluene)! ph#C4H9+B1O=OC6H4#C4H9+R1H 1.7E13 0.0 3.6E3 !(Identified with Toluene)! !**METATHESES ph#C4H9+B1O=ph#C4H8X+R2OH 8.8E10 0.7 3.25E3 !(Touchard,Table A-I-21)! ph#C4H9+B1O=ph#C4H8-3+R2OH 2.6E13 0.0 5.2E3 !(Touchard,Table A-I-19)! ph#C4H9+B1O=ph#C4H8-2+R2OH 2.6E13 0.0 5.2E3 ph#C4H9+B1O=ph#C4H8-1+R2OH 5.1E13 0.0 7.85E3 ph#C4H9+R1H=ph#C4H8X+H2 5.4E4 2.5 -1.9E3 ! (Touchard)! ph#C4H9+R1H=ph#C4H8-3+H2 9.0E5 2.0 5.0E3 ! (Touchard)! ph#C4H9+R1H=ph#C4H8-2+H2 9.0E5 2.0 5.0E3 ph#C4H9+R1H=ph#C4H8-1+H2 2.8E7 2.0 7.7E3 !ph#C4H9+R2OH=ph#C4H8X+H2O 3.0E6 2.0 -1.52E3 !original !ph#C4H9+R2OH=ph#C4H8-3+H2O 2.6E6 2.0 -0.77E3 !original !ph#C4H9+R2OH=ph#C4H8-2+H2O 2.6E6 2.0 -0.77E3 !original !ph#C4H9+R2OH=ph#C4H8-1+H2O 2.67E6 2.0 0.45E3 !original ph#C4H9+R2OH=ph#C4H8X+H2O 1.0E6 2.0 -1.52E3 ! / 3 roda ph#C4H9+R2OH=ph#C4H8-3+H2O 0.9E6 2.0 -0.77E3 ! (Touchard)! ph#C4H9+R2OH=ph#C4H8-2+H2O 0.9E6 2.0 -0.77E3 ph#C4H9+R2OH=ph#C4H8-1+H2O 0.9E6 2.0 0.45E3 ph#C4H9+R3OOH=ph#C4H8X+H2O2 6.4E3 2.6 10.4E3 !Original is 6.4E03 2.6 12.4E3 ! (Touchard)! ph#C4H9+R3OOH=ph#C4H8-3+H2O2 4.0E11 0.0 13.5E3 !Original is 4.0E11 0.0 15.5E3 ! (Touchard)! ph#C4H9+R3OOH=ph#C4H8-2+H2O2 4.0E11 0.0 13.5E3 !Original is 4.0E11 0.0 15.5E3 ph#C4H9+R3OOH=ph#C4H8-1+H2O2 6.0E11 0.0 15.0E3 !Original is 6.0E11 0.0 17.0E3 ph#C4H9+R4CH3=ph#C4H8X+CH4 1.0E11 0.0 7.3E3 ! (Touchard)! ph#C4H9+R4CH3=ph#C4H8-3+CH4 2.0E11 0.0 9.6E3 ! (Touchard)! ph#C4H9+R4CH3=ph#C4H8-2+CH4 2.0E11 0.0 9.6E3 ph#C4H9+R4CH3=ph#C4H8-1+CH4 3.0E-1 4.0 8.2E3 ph#C4H9+C6H5#=ph#C4H8X+C6H6# 5.3E13 0.0 12.0E3 !(like Toluene)! ph#C4H9+C5H5#=ph#C4H8X+C5H6# 1.1E12 0.0 13.10E3 !(like ethylbenzene)! ph#C4H9+benzyl=ph#C4H8X+toluene 1.1E12 0.0 13.1E3 !(like ethylbenzene)! !************************************************! !* REACTIONS OF BUTYL RADICAL R20C4H9 *! !************************************************! !ISOMERISATION-DECOMPOSITION !R20C4H9=>R4CH3+C3H6Y 3.3E9 1.0 37.0E3 !Touchard! !**DECOMPOSITION BY BETA-SCISSION R20C4H9=C2H4Z+R11C2H5 2.0E13 0.0 28.7E3 !(Touchard)! R20C4H9=C4H8Y+R1H 3.0E13 0.0 38.0E3 !**OXIDATIONS !R20C4H9+O2=C4H8Y+R3OOH 1.58E12 0.0 5.0E3 !(Touchard)! !**Terminaisons R20C4H9+R1H=C4H10 1.0E14 0.0 0.0 !(Touchard)! !*****************************************************! !* REACTIONS OF ph#C3H6-1 (C6H5#/CH2/CH2/CH2.) *! !*****************************************************! !**Cyclisation ph#C3H6-1=indane+R1H 1.5E13 0.0 50.5E3 !Original is 1.4E11 1.0 16.2E3 !Gierczak86 (analog cycl pentenyl)! !indane+R1H=>ph#C3H6-1 5.8E13 0.0 8.1E3 !(Toluene)! !**ISOMERISATIONS-DECOMPOSITION ph#C3H6-1=>styrene+R4CH3 3.4E9 1.0 32.5E3 !(Touchard)! !**DECOMPOSITION BY BETA-SCISSION ph#C3H6-1=benzyl+C2H4Z 3.3E13 0.0 22.5E3 ! (Touchard)! !ph#C3H6-1=ph#C3H5Z+R1H 3.0E13 0.0 38.0E3 ! (Touchard)! !**OXIDATIONS ph#C3H6-1+O2=ph#C3H5Z+R3OOH 1.58E12 0.0 5.0E3 !Touchard! !**Terminaisons ph#C3H6-1+R1H=ph#C3H7 1.0E14 0.0 0.0 ! (Touchard)! !****************************************************! !* REACTIONS OF ph#C4H8X (C6H5#/CH./CH2/CH2/CH3) *! !****************************************************! !**DECOMPOSITION BY BETA-SCISSION ph#C4H8X=styrene+R11C2H5 1.3E13 0.0 35.9E3 ! (Touchard)! !ph#C4H8X=ph#C4H7-3+R1H 3.0E13 0.0 50.5E3 ! (Touchard)! !**OXIDATIONS ph#C4H8X+O2=ph#C4H7-3+R3OOH 15.8E11 0.0 13.2E3 !Original is 15.8E11 0.0 15.2E3 !Touchard! !**COMBINATIONS-Dismutation !ph#C4H8X+R3OOH=>ph#C4H8O+R2OH 1.0E13 0.0 0.0 ! Original is 5.0E12 0.0 0.0 ! ph#C4H8X+R4CH3=ph#C5H11 1.5E13 0.0 0.0 !Estimated! ph#C4H8X+C3H5Y=C3H6Y+ph#C4H7-3 2.0E11 0.0 -1.3E3 !Original is 1.5E13 0.0 0.0 ph#C4H8X+benzyl=toluene+ph#C4H7-3 2.0E11 0.0 -1.3E3 !Original is 1.5E13 0.0 0.0 ph#C4H8X + benzyl = coke 2.5e11 .9 0.0 ! roda rev /1.00E16 0.0 97.00E3/ ! as butylbenzene ! roda ph#C4H8X + ph#C4H8X = ph#C4H9 + ph#C4H7-3 2.5E11 0.4 0.0 !roda !****************************************************! !* REACTIONS OF ph#C4H8-3 (C6H5#/CH2/CH./CH2/CH3) *! !****************************************************! !**ISOMERISATIONS ph#C4H8-3=ph#C4H8-1 5.05E09 1.0 39.5E3 !(Touchard)! ph#C4H8-3=ph#C4H8X 1.95E10 1.0 34.2E3 !(Touchard)! ph#C4H8-3=ph#C4H8-2 1.95E10 1.0 38.7E3 !(Touchard)! !**DECOMPOSITION BY BETA-SCISSION ph#C4H8-3=C6H5#+C4H8Y 2.0E13 0.0 34.5E3 !(Touchard)! ph#C4H8-3=ph#C3H5Z+R4CH3 2.0E13 0.0 32.5E3 !(Touchard)! !ph#C4H8-3=ph#C4H7-3+R1H 3.2E13 0.0 34.8E3 !(Touchard)! !ph#C4H8-3=ph#C4H7-2+R1H 3.0E13 0.0 38.0E3 ! (Touchard)! !**OXIDATIONS ph#C4H8-3+O2=ph#C4H7-3+R3OOH 2.6E11 0.0 1.25E3 !Original is 2.60E11 0.0 2.5E3 !Touchard! ph#C4H8-3+O2=ph#C4H7-2+R3OOH 1.58E12 0.0 2.5E3 !Original is 1.58E12 0.0 5.0E3 !Touchard! !****************************************************! !* REACTIONS OF ph#C4H8-2 (C6H5#/CH2/CH2/CH./CH3) *! !****************************************************! !**ISOMERISATIONS ph#C4H8-2=ph#C4H8X 3.4E09 1.0 32.5E3 !(Touchard)! !**DECOMPOSITION BY BETA-SCISSION ph#C4H8-2=benzyl+C3H6Y 3.3E13 0.0 22.5E3 ! (Touchard)! !ph#C4H8-2=ph#C4H7-2+R1H 3.0E13 0.0 38.0E3 ! (Touchard)! !ph#C4H8-2=ph#C4H7-1+R1H 3.0E13 0.0 39.0E3 !**OXIDATIONS ph#C4H8-2+O2=ph#C4H7-2+R3OOH 1.58E12 0.0 2.5E3 !Original is 1.58E12 0.0 5.0E3 !Touchard! ph#C4H8-2+O2=ph#C4H7-1+R3OOH 6.9E11 0.0 2.5E3 !Original is 6.90E11 0.0 5.0E3 !****************************************************! !* REACTIONS OF ph#C4H8-1 (C6H5#/CH2/CH2/CH2/CH2.) *! !****************************************************! !**ISOMERISATIONS ph#C4H8-1=ph#C4H8X 5.8E08 1.0 12.8E3 !(Touchard)! !**DECOMPOSITION BY BETA-SCISSION ph#C4H8-1=C8H9#-1+C2H4Z 2.0E13 0.0 28.7E3 !(Touchard)! !ph#C4H8-1=ph#C4H7-1+R1H 3.0E13 0.0 38.0E3 !**OXIDATIONS ph#C4H8-1+O2=ph#C4H7-1+R3OOH 1.58E12 0.0 2.5E3 !Original is 1.58E12 0.0 5.0E3 !Touchard! !**********************************************************! !* REACTIONS OF OC6H4#C4H9 (C6H4#(/O.)/CH2/CH2/CH2/CH3) *! !**********************************************************! !**CO ELIMINATION-DECOMPOSITION OC6H4#C4H9=>C5H5#+C4H8Y+B2CO 2.5E11 0.0 43.8E3 !(like decomposition phenoxy)! OC6H4#C4H9=>C6H6#+C3H6Y+B2CO+R1H 2.5E11 0.0 43.8E3 !**********************************************************! !* REACTIONS OF ph#C4H8O (C6H5#/CH(/O.)/CH2/CH2/CH3) *! !**********************************************************! !**DECOMPOSITION BY BETA-SCISSION ph#C4H8O=C6H5CHO+nC3H7 2.0E13 0.0 15.0E3 ! (Touchard)! !**ISOMERISATIONS-DECOMPOSITIONS !ph#C4H8O=>styrene+R2OH+C2H4Z 1.48E8 1.0 8.6E3 !(Touchard)! ph#C4H8O=C6H5CHOH+C3H6Y 5.74E8 1.0 12.1E3 !**********************************************************************************! !* *! !* SECONDARY MECHANISM OF THE OXIDATION OF BUTYLBENZENE *! !* *! !**********************************************************************************! !*********************************************************************! !* REACTIONS OF ph#C3H5Z (C6H5#CH2/CH//CH2) !!! !*********************************************************************! !bimolecular initiation (DH 1200K)! ph#C3H5Z+O2=ph#C3H4Y+R3OOH 1.4E11 0.0 26.31E3 !as Ingham & Walker! !Addition-Decomposition !ph#C3H5Z+B1O=>benzyl+R13CH2CHO 6.40E04 2.56 -1.13E3 ! Touchard! !Included in low T mechanism ph#C3H5Z+R1H=>C6H5#+C3H6Y 1.32E13 0.0 1.56E3 ph#C3H5Z+R2OH=>HCHO+C8H9#-1 1.37E12 0.0 -1.04E3 ph#C3H5Z+R4CH3=>benzyl+C3H6Y 1.69E11 0.0 7.40E3 !Ipso-additions ph#C3H5Z+R4CH3=toluene+C3H5Y 1.2E12 0.0 15.9E3 !(NIST,Benzene)! ph#C3H5Z+R1H=C6H6#+C3H5Y 5.8E13 0.0 8.1E3 ! (Toluene)! !H-abstractions ph#C3H5Z+B1O=ph#C3H4Y+R2OH 8.8E10 0.7 3.25E3 ! Buda! !ph#C3H5Z+R1H=ph#C3H4Y+H2 5.4E04 2.5 -1.90E3 !In high T condition this reactio is needed. ph#C3H5Z+R2OH=ph#C3H4Y+H2O 3.0E06 2.0 -1.52E3 ph#C3H5Z+R3OOH=ph#C3H4Y+H2O2 6.4E03 2.6 12.40E3 ph#C3H5Z+R4CH3=ph#C3H4Y+CH4 1.0E11 0.0 7.30E3 ph#C3H5Z+benzyl=ph#C3H4Y+toluene 1.1E12 0.0 15.10E3 !as c3h5+toluene *2/3! !Combinations-decompositions ph#C3H4Y=C6H5C3H3+R1H 1.5E13 0.0 46.0E3 !Touchard ph#C3H4Y+R1H=ph#C3H5Z 1.0E14 0.0 0.0E3 !Allara80 (touchard)! ph#C3H4Y+R4CH3=ph#C4H7-1 1.5E13 0.0 0.0E3 !estimated! !ph#C3H4Y+R3OOH=R2OH+R10C2H3V+C6H5CHO 5.0E12 0.0 0.0E3 !Cyclisation ph#C3H4Y=indene+R1H 1.5E13 0.0 50.5E3 !Original is 1.4E11 0.0 16.2E3 !Gierczak86 (analog cycl pentenyl)! !*********************************************************************************! !* REACTIONS OF ph#C4H7-1 (C6H5#CH2/CH2/CH//CH2) !!! !*********************************************************************************! !bimolecular initiation (DH 1200K) ph#C4H7-1+O2=ph#C4H6X+R3OOH 1.4E12 0.0 35.11E3 !(Touchard)! ph#C4H7-1+O2=ph#C4H6X(1-3)+R3OOH 1.4E12 0.0 35.11E3 !Addition-Decomposition !ph#C4H7-1+B1O=>C8H9#-1+R13CH2CHO 6.40E04 2.56 -1.13E3 ! Touchard! !Included in low T mechanism ph#C4H7-1+B1O=>HCHO+R10C2H3V+benzyl 6.40E04 2.56 -1.13E3 ph#C4H7-1+R2OH=>HCHO+ph#C3H6-1 1.37E12 0.0 -1.04E3 ph#C4H7-1+R2OH=>C8H9#-1+CH3CHO 1.37E12 0.0 -1.04E3 ph#C4H7-1+R4CH3=>C8H9#-1+C3H6Y 9.6E10 0.0 8.0E3 !Biet 2008 !Original is 1.69E11 0.0 7.40E3 ! !Ipso-addition ph#C4H7-1+R1H=C6H6#+C4H7Y 5.8E13 0.0 8.10E3 ! (Toluene)! ph#C4H7-1+R4CH3=toluene+C4H7Y 1.2E12 0.0 15.9E3 !(NIST,Benzene)! !H-abstractions ph#C4H7-1+B1O=ph#C4H6X+R2OH 8.8E10 0.7 3.3E3 !Buda! ph#C4H7-1+B1O=ph#C4H6X(1-3)+R2OH 8.8E10 0.7 3.3E3 ph#C4H7-1+R1H=ph#C4H6X+H2 5.4E4 2.5 -1.9E3 ph#C4H7-1+R1H=ph#C4H6X(1-3)+H2 5.4E4 2.5 -1.9E3 ph#C4H7-1+R2OH=ph#C4H6X+H2O 3.0E6 2.0 -1.5E3 ph#C4H7-1+R2OH=ph#C4H6X(1-3)+H2O 3.0E6 2.0 -1.5E3 ph#C4H7-1+R3OOH=ph#C4H6X+H2O2 6.4E03 2.6 12.4E3 ph#C4H7-1+R3OOH=ph#C4H6X(1-3)+H2O2 6.4E03 2.6 12.4E3 ph#C4H7-1+R4CH3=ph#C4H6X+CH4 1.0E11 0.0 7.3E3 ph#C4H7-1+R4CH3=ph#C4H6X(1-3)+CH4 1.0E11 0.0 7.3E3 ph#C4H7-1+benzyl=ph#C4H6X+toluene 1.1E12 0.0 13.1E3 !(ethylbenzene)! ph#C4H7-1+benzyl=ph#C4H6X(1-3)+toluene 1.1E12 0.0 13.1E3 ph#C4H6X=styrene+R10C2H3V 2.0E13 0.0 44.2E3 !Corr Evans Polani! ph#C4H6X(1-3)=C6H5#+C4H6Z2 2.0E13 0.0 44.2E3 !idem! ph#C4H6X=ph#C4H5+R1H 3.0E13 0.0 43.3E3 !idem! ph#C4H6X(1-3)=ph#C4H5+R1H 3.0E13 0.0 43.3E3 !idem! ph#C4H6X+O2=ph#C4H5+R3OOH 7.9E11 0.0 15.2E3 !Touchard! ph#C4H6X(1-3)+O2=ph#C4H5+R3OOH 7.9E11 0.0 15.2E3 ph#C4H6X+R1H=ph#C4H7-1 1.0E14 0.0 0.0 !(Touchard)! ph#C4H6X(1-3)+R1H=ph#C4H7-1 1.0E14 0.0 0.0 ph#C4H6X(1-3)=C10H10#+R1H 1.5E13 0.0 50.5E3 !Original is 1.4E11 0.0 16.2E3 !dihydronaphtalen!Gierczak86 !*********************************************************************************! !* REACTIONS OF ph#C4H7-2 (C6H5#/CH2/CH//CH/CH3) !!! !*********************************************************************************! !bimolecular initiation (DH 1200K) ph#C4H7-2+O2=ph#C4H6X(1-3)+R3OOH 1.4E12 0.0 35.11E3 !(Touchard)! ph#C4H7-2+O2=ph#C4H6Y(2-4)+R3OOH 1.4E12 0.0 35.11E3 !Addition-Decomposition !ph#C4H7-2+B1O=>C8H9#-1+R13CH2CHO 6.40E04 2.56 -1.13E3 ! Touchard! !Included in low T mechanism ph#C4H7-2+B1O=>benzyl+C2H3CHO+R1H 6.40E04 2.56 -1.13E3 ph#C4H7-2+R2OH=>C8H9#-1+CH3CHO 1.37E12 0.0 -1.04E3 ph#C4H7-2+R2OH=>benzyl+C2H5CHO 1.37E12 0.0 -1.04E3 ph#C4H7-2+R4CH3=>benzyl+C4H8Y 9.6E10 0.0 8.0E3 !Biet 2008 !Original is 1.69E11 0.0 7.40E3 ! !Ipso-addition ph#C4H7-2+R1H=C6H6#+C4H7Y 5.8E13 0.0 8.1E3 !(Toluene)! ph#C4H7-2+R4CH3=toluene+C4H7Y 1.2E12 0.0 15.9E3 !(NIST,Benzene)! !H-abstractions ph#C4H7-2+B1O=ph#C4H6Y(2-4)+R2OH 8.8E10 0.7 3.3E3 !Buda! ph#C4H7-2+B1O=ph#C4H6X(1-3)+R2OH 1.7E11 0.7 5.9E3 ph#C4H7-2+R1H=ph#C4H6Y(2-4)+H2 5.4E4 2.5 -1.9E3 ph#C4H7-2+R1H=ph#C4H6X(1-3)+H2 1.7E5 2.5 2.5E3 ph#C4H7-2+R2OH=ph#C4H6Y(2-4)+H2O 3.0E6 2.0 -1.5E3 ph#C4H7-2+R2OH=ph#C4H6X(1-3)+H2O 3.0E6 2.0 -0.3E3 ph#C4H7-2+R3OOH=ph#C4H6Y(2-4)+H2O2 6.4E03 2.6 12.4E3 ph#C4H7-2+R3OOH=ph#C4H6X(1-3)+H2O2 9.6E3 2.6 13.9E3 ph#C4H7-2+R4CH3=ph#C4H6Y(2-4)+CH4 1.0E11 0.0 7.3E3 ph#C4H7-2+R4CH3=ph#C4H6X(1-3)+CH4 2.2 3.5 5.7E3 ph#C4H7-2+benzyl=ph#C4H6Y(2-4)+toluene 1.1E12 0.0 13.1E3 !(ethylbenzene)! ph#C4H7-2+benzyl=ph#C4H6X(1-3)+toluene 1.1E12 0.0 13.1E3 ph#C4H6Y(2-4)+R1H=ph#C4H7-2 1.0E14 0.0 0.0 !(Touchard)! ph#C4H6X(1-3)+R1H=ph#C4H7-2 1.0E14 0.0 0.0 ph#C4H6Y(2-4)=C10H10#+R1H 1.5E13 0.0 50.5E3 !Original is 1.4E11 0.0 16.2E3 !Methylindene!Gierczak86 !********************************************************************************* !* REACTIONS OF ph#C4H7-3 (C6H5#/CH//CH/CH2/CH3) !!! !********************************************************************************* !bimolecular initiation (DH 1200K) ph#C4H7-3+O2=ph#C4H6Y(2-4)+R3OOH 1.4E12 0.0 35.11E3 !(Touchard)! ph#C4H7-3+O2=ph#C4H6-1+R3OOH 2.1E13 0.0 52.30E3 !Ipso-addition ph#C4H7-3+R1H=C6H6#+C4H7Y 5.8E13 0.0 8.1E3 ! (Toluene)! ph#C4H7-3+R4CH3=toluene+C4H7Y 1.2E12 0.0 15.9E3 !(NIST,Benzene) !Addition-Decomposition !ph#C4H7-3+B1O=>C6H5#+C2H3CHO+R4CH3 6.40E04 2.56 -1.13E3 ! Touchard! !Included in low T mechanism ph#C4H7-3+R2OH=>C6H5CHO+nC3H7 1.37E12 0.0 -1.04E3 ph#C4H7-3+R2OH=>benzyl+C2H5CHO 1.37E12 0.0 -1.04E3 ph#C4H7-3+R4CH3=>ph#C3H5Z+R11C2H5 9.6E10 0.0 8.0E3 !Biet 2008 !Original is 1.69E11 0.0 7.40E3 ! !H-abstractions ph#C4H7-3+B1O=ph#C4H6Y(2-4)+R2OH 8.8E10 0.7 3.30E3 !Buda! ph#C4H7-3+B1O=ph#C4H6-1+R2OH 5.1E13 0.0 7.85E3 ph#C4H7-3+R1H=ph#C4H6Y(2-4)+H2 5.4E4 2.5 -1.9E3 ph#C4H7-3+R1H=ph#C4H6-1+H2 2.85E7 2.0 7.7E3 ph#C4H7-3+R2OH=ph#C4H6Y(2-4)+H2O 3.0E6 2.0 -1.5E3 ph#C4H7-3+R2OH=ph#C4H6-1+H2O 2.67E6 2.0 0.45E3 ph#C4H7-3+R3OOH=ph#C4H6Y(2-4)+H2O2 6.4E03 2.6 12.4E3 ph#C4H7-3+R3OOH=ph#C4H6-1+H2O2 6.0E11 0.0 17.0E3 ph#C4H7-3+R4CH3=ph#C4H6Y(2-4)+CH4 1.0E11 0.0 7.3E3 ph#C4H7-3+R4CH3=ph#C4H6-1+CH4 3.0E-1 4.0 8.2E3 ph#C4H7-3+benzyl=ph#C4H6Y(2-4)+toluene 1.1E12 0.0 13.1E3 !(ethylbenzene)! ph#C4H6Y(2-4)=ph#C4H5+R1H 3.0E13 0.0 51.5E3 ! (Touchard)! ph#C4H6Y(2-4)+O2=ph#C4H5+R3OOH 6.9E11 0.0 15.2E3 !Touchard ! ph#C4H6Y(2-4)+R1H=ph#C4H7-3 1.0E14 0.0 0.0 ! (Touchard)! ph#C4H6-1=ph#C4H5+R1H 3.0E13 0.0 39.0E3 ! (Touchard)! ph#C4H6-1+O2=ph#C4H5+R3OOH 2.6E11 0.0 2.5E3 !Touchard! ph#C4H6-1+R1H=ph#C4H7-3 1.0E14 0.0 0.0 ! (Touchard)! ph#C4H6-1=C10H10#+R1H 1.5E13 0.0 50.5E3 !Original is 1.4E11 0.0 16.2E3 !dihydronaphtalen!Gierczak86 !*************************************************************************** !* REACTIONS OF ph#C3H7 (C6H5#CH2/CH2/CH3) !!! !*************************************************************************** C8H9#-1+R4CH3=ph#C3H7 1.5E13 0.0 0.0 !Estimated! benzyl+R11C2H5=ph#C3H7 1.5E13 0.0 0.0 !Estimated! C6H5#+nC3H7=ph#C3H7 5.0E+12 0.0 0.0 !Estimated! !bimolecular initiation (DH 1200K) ph#C3H7+O2=>styrene+R4CH3+R3OOH 1.4E12 0.0 35.11E3 !Touchard and Kingas! ph#C3H7+O2=ph#C3H6-1+R3OOH 2.1E13 0.0 52.29E3 !Ipso-addition ph#C3H7+R1H=C6H6#+nC3H7 5.8E13 0.0 8.1E3 ! (Toluene)! ph#C3H7+R4CH3=toluene+nC3H7 1.2E12 0.0 15.9E3 !(NIST,Benzene)! !H-abstractions ph#C3H7+B1O=>R4CH3+styrene+R2OH 8.8E10 0.7 3.25E3 !Buda and touchard! ph#C3H7+B1O=ph#C3H6-1+R2OH 5.1E13 0.0 7.85E3 !Buda and touchard! ph#C3H7+R1H=>R4CH3+styrene+H2 5.4E4 2.5 -1.90E3 ph#C3H7+R1H=ph#C3H6-1+H2 2.8E7 2.0 7.70E3 ph#C3H7+R2OH=>R4CH3+styrene+H2O 3.0E6 2.0 -1.52E3 ph#C3H7+R2OH=ph#C3H6-1+H2O 2.7E6 2.0 0.45E3 ph#C3H7+R3OOH=>R4CH3+styrene+H2O2 6.4E03 2.6 12.40E3 ph#C3H7+R3OOH=ph#C3H6-1+H2O2 6.0E11 0.0 17.00E3 ph#C3H7+R4CH3=>R4CH3+styrene+CH4 1.0E11 0.0 7.30E3 ph#C3H7+R4CH3=ph#C3H6-1+CH4 3.0E-1 4.0 8.2E3 ph#C3H7+benzyl=>R4CH3+styrene+toluene 1.1E12 0.0 13.10E3 !(ethylbenzene)! !****************************************************************** !* REACTIONS OF ph#C5H11 C6H5#CH(CH3)CH2CH2CH3 Tres globalisE!!! !Original is included !******************************************************************** !ph#C5H11+R1H=>H2+styrene+nC3H7 3.9E7 2.0 7.7E3 ! pour 6Hp !ph#C5H11+R1H=>H2+C8H9#+C3H6Y 1.8E7 2.0 5.0E3 ! pour 4Hs !ph#C5H11+R2OH=>H2O+styrene+nC3H7 5.3E6 2.0 0.45E3 ! pour 6Hp !ph#C5H11+R2OH=>H2O+C8H9#+C3H6Y 5.2E6 2.0 -0.77E3 ! pour 4Hs !*****************************! !* REACTIONS OF Indene !! !*****************************! !indene+R2OH=>C2H4Z+C6H5CO 1.37E12 0.0 -1.04E3 !Touchard! indene+O2=R3OOH+indenyl 1.4E12 0.0 35.11E3 !estimated for Ea (kingas)! indene+B1O=indenyl+R2OH 8.8E+10 0.7 3.25E3 !buda! indene+R1H=indenyl+H2 5.4E+04 2.5 -1.9E3 indene+R2OH=indenyl+H2O 3.0E6 2.0 -1.52E3 indene+R4CH3=indenyl+CH4 3.1E+11 0.0 5.5E3 indene+R3OOH=H2O2+indenyl 6.4E3 2.6 12.4E3 indenyl+R1H=indene 1.0E+14 0.0 0.0 ! touchard! indenyl+R4CH3=C10H10# 1.5E+13 0.0 0.0 !RODA (mecanism methylnaphtal) indenyl+B1O=>C6H5#C2H+R5CHO 3.2E13 -0.17 0.44 !(decomposition indenoxy)! indenyl+B1O=>C6H5CO+C2H2 3.2E13 -0.17 0.44 !like cyclopentadienyl! indenyl+R2OH=>styrene+B2CO 1.0E13 0.0 0.0 !*****************************! !* REACTIONS OF Indane !! !*****************************! indane+O2=>R3OOH+indene+R1H 2.8E12 0.0 35.11E3 !(kingas)! Duplicate indane+O2=>R3OOH+indene+R1H 8.0E12 0.0 49.9E3 Duplicate indane+B1O=>indene+R1H+R2OH 1.76E11 0.7 3.25E3 !buda! Duplicate indane+B1O=>indene+R1H+R2OH 2.6E13 0.0 5.2E3 !touchard! Duplicate indane+R1H=>indene+R1H+H2 1.08E05 2.5 -1.9E3 Duplicate indane+R1H=>indene+R1H+H2 9.0E06 2.0 5.0E3 Duplicate indane+R2OH=>indene+R1H+H2O 6.0E6 2.0 -1.52E3 Duplicate indane+R2OH=>indene+R1H+H2O 2.6E6 2.0 -0.77E3 Duplicate indane+R4CH3=>indene+R1H+CH4 6.2E11 0.0 5.5E3 Duplicate indane+R4CH3=>indene+R1H+CH4 2.0E11 0.0 9.6E3 Duplicate indane+R3OOH=>H2O2+indene+R1H 1.28E4 2.6 12.4E3 Duplicate indane+R3OOH=>H2O2+indene+R1H 4.0E11 0.0 15.5E3 Duplicate !************************************************************************! !*REACTIONS OF ph#C4H5 and C10H10#!! (dihydronaphthalene et methylindene)! !************************************************************************! !Amorçag bimol-Cyclisations-Decompositions ph#C4H5+O2=>R3OOH+naphthalene+R1H 2.0E13 0.0 57.60E3 !Touchard!(H second) Duplicate ph#C4H5+O2=>R3OOH+naphthalene+R1H 4.0E12 0.0 55.60E3 !(H tertiaire x 2) Duplicate !Methatheses-Cyclisations ph#C4H5+B1O=>naphthalene+R1H+R2OH 1.2E11 0.7 8.96E3 !Touchard! Duplicate ph#C4H5+B1O=>naphthalene+R1H+R2OH 1.2E11 0.7 7.63E3 Duplicate ph#C4H5+R1H=>naphthalene+R1H+H2 8.2E05 2.5 12.28E3 Duplicate ph#C4H5+R1H=>naphthalene+R1H+H2 8.2E05 2.5 9.79E3 Duplicate ph#C4H5+R2OH=>naphthalene+R1H+H2O 2.2E6 2.0 2.78E3 Duplicate ph#C4H5+R2OH=>naphthalene+R1H+H2O 2.2E6 2.0 1.45E3 Duplicate ph#C4H5+R4CH3=>naphthalene+R1H+CH4 1.36 3.5 12.9E3 Duplicate ph#C4H5+R4CH3=>naphthalene+R1H+CH4 1.96 3.5 11.7E3 Duplicate !Methatheses-Decompositions C10H10#+B1O=>naphthalene+R1H+R2OH 1.76E11 0.7 3.25E3 !buda! C10H10#+R1H=>naphthalene+R1H+H2 1.1E05 2.5 -1.9E3 C10H10#+R2OH=>naphthalene+R1H+H2O 6.0E6 2.0 -1.52E3 C10H10#+R4CH3=>naphthalene+R1H+CH4 6.2E11 0.0 5.5E3 ! C10H10#=naphthalene+H2 2.5E13 0.0 59.0E3 !Analog cyclohexen! !duplicate en haut !C10H10#=>C5H5#+C5H5# 3.2E15 0.0 57.5E3 !calculated! ! !*****************************! !* REACTIONS OF naphthalene !! !*****************************! ! 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 !estimated! naphthyl+O2=>indenyl+B2CO+B1O 2.6E13 0.0 6.1E3 !estimated like benzene! naphthyl+B1O=>indenyl+B2CO 1.0E14 0.0 0.0 naphthyl+R3OOH=>indenyl+B2CO+R2OH 5.0E12 0.0 0.0 naphthyl+R2OH=>indenyl+B2CO+R1H 1.0E13 0.0 0.0 ! !**********************************************************************************! !* *! !* MECHANISM FOR THE GAS PHASE LOW TEMPERATURE OXIDATION OF BUTYLBENZENE *! !* *! !**********************************************************************************! !**********************************************************************************! !* *! !* PRIMARY MECHANISM OF THE LOW TEMPERATURE OXIDATION OF BUTYLBENZENE *! !* *! !**********************************************************************************! !**UMIMOLECULAR INITIATIONS !CASSURE LIAISON C-C are included in high T mechanism !ph#C4H9=C6H5#+R20C4H9 1.00E16 0.0 97.00E3 !(Toluene)! !ph#C4H9=benzyl+nC3H7 2.45E16 0.0 74.71E3 !x10(Kingas at 1200 K)! !ph#C4H9=C8H9#-1+R11C2H5 3.23E15 0.0 84.10E3 !(Kingas at 1200 K)! !ph#C4H9=ph#C3H6-1+R4CH3 1.67E16 0.0 86.63E3 !(Kingas at 1200 K)! !**BIMOLECULAR INITIATION !ph#C4H9+O2=ph#C4H8X+R3OOH 1.4E12 0.0 35.11E3 !(Touchard,Thergas(=dHr(1200 K))! derived Posse mechanism !ph#C4H9+O2=ph#C4H8-3+R3OOH 1.4E13 0.0 49.91E3 !(Thergas (=dHr(1200 K))! !ph#C4H9+O2=ph#C4H8-2+R3OOH 1.4E13 0.0 49.21E3 !ph#C4H9+O2=ph#C4H8-1+R3OOH 2.1E13 0.0 52.29E3 !**ADDITIONS WITH OXYGEN MOLECULE ph#C4H8-1+O2=ph#C4H8-1OO 9.0E18 -2.5 0 !Buda ph#C4H8-2+O2=ph#C4H8-2OO 1.7E19 -2.5 0 !Buda ph#C4H8-3+O2=ph#C4H8-3OO 1.8E19 -2.5 0 !Buda ph#C4H8X+O2=ph#C4H8XOO 1.2E10 0.0 -2.3E3 !Touchers !**ISOMERIZATION ph#C4H8-1OO=ph#C4H7-1OOH-2 3.3E9 1.0 32.5E3 ph#C4H8-1OO=ph#C4H7-1OOH-3 5.7E8 1.0 25.5E3 ph#C4H8-1OO=ph#C4H7-1OOH-X 9.9E7 1.0 19.5E3 ph#C4H8-2OO=ph#C4H7-2OOH-1 5.0E9 1.0 35.5E3 ph#C4H8-2OO=ph#C4H7-2OOH-3 3.3E9 1.0 32.5E3 ph#C4H8-2OO=ph#C4H7-2OOH-X 5.7E8 1.0 23.0E3 ph#C4H8-3OO=ph#C4H7-3OOH-1 8.6E8 1.0 28.5E3 ph#C4H8-3OO=ph#C4H7-3OOH-2 3.3E9 1.0 32.5E3 ph#C4H8-3OO=ph#C4H7-3OOH-X 3.3E9 1.0 30.0E3 ph#C4H8XOO=ph#C4H7XOOH-1 1.5E8 1.0 25.0E3 ph#C4H8XOO=ph#C4H7XOOH-2 5.7E8 1.0 25.5E3 ph#C4H8XOO=ph#C4H7XOOH-3 3.3E9 1.0 32.5E3 ph#C4H7XOOH-1=ph#C4H7XOOH-X 5.0E7 1.0 15.0E3 ph#C4H7-3OOH-X=ph#C4H7-3OOH-1 1.5E8 1.0 19.8E3 ph#C4H7-2OOH-1=ph#C4H7-2OOH-X 9.9E7 1.0 12.8E3 ph#C4H7-1OOH-X=ph#C4H7-1OOH-1 9.9E7 1.0 10.8E3 !**SECOND OXYGEN MOLECULE ADDITION ph#C4H7XOOH-1+O2=ph#C4H7XOOH-1OO 9.0E18 -2.5 0 ph#C4H7XOOH-2+O2=ph#C4H7XOOH-2OO 1.7E19 -2.5 0 ph#C4H7XOOH-3+O2=ph#C4H7XOOH-3OO 1.05E19 -2.5 0 ph#C4H7XOOH-X+O2=ph#C4H7XOOH-XOO 1.0E10 0.0 -2.3E3 ph#C4H7-3OOH-1+O2=ph#C4H7-3OOH-1OO 9.0E18 -2.5 0 ph#C4H7-3OOH-2+O2=ph#C4H7-3OOH-2OO 9.5E18 -2.5 0 ph#C4H7-3OOH-X+O2=ph#C4H7-3OOH-XOO 1.0E10 -2.5 -2.3E3 ph#C4H7-2OOH-1+O2=ph#C4H7-2OOH-1OO 1.5E18 -2.5 0 ph#C4H7-2OOH-3+O2=ph#C4H7-2OOH-3OO 1.05E19 -2.5 0 ph#C4H7-2OOH-X+O2=ph#C4H7-2OOH-XOO 1.0E10 0.0 -2.3E3 ph#C4H7-1OOH-1+O2=ph#C4H7-1OOH-1OO 9.0E18 -2.5 0 ph#C4H7-1OOH-2+O2=ph#C4H7-1OOH-2OO 1.8E19 -2.5 0 ph#C4H7-1OOH-3+O2=ph#C4H7-1OOH-3OO 1.8E19 -2.5 0 ph#C4H7-1OOH-X+O2=ph#C4H7-1OOH-XOO 1.0E10 0.0 -2.3E3 !Decomposition of OOQOOH into branching agents ph#C4H7XOOH-1OO=>R2OH+ph#C3H6COOOH 5.0E7 1.0 15.0E3 DUPLICATE ph#C4H7XOOH-1OO=>R2OH+ph#C3H6COOOH 5.7E8 1.0 25.5E3 DUPLICATE ph#C4H7XOOH-1OO=>R2OH+ph#C3H6COOOH 3.3E9 1.0 32.5E3 DUPLICATE ph#C4H7XOOH-2OO=>R2OH+ph#C3H6COOOH 2.9E8 1.0 18.5E3 DUPLICATE ph#C4H7XOOH-2OO=>R2OH+ph#C3H6COOOH 3.3E9 1.0 32.5E3 DUPLICATE ph#C4H7XOOH-2OO=>R2OH+ph#C3H6COOOH 5.7E8 1.0 35.5E3 DUPLICATE ph#C4H7XOOH-3OO=>R2OH+ph#C3H6COOOH 1.7E9 1.0 27.5E3 DUPLICATE ph#C4H7XOOH-3OO=>R2OH+ph#C3H6COOOH 3.3E9 1.0 32.5E3 DUPLICATE ph#C4H7XOOH-3OO=>R2OH+ph#C3H6COOOH 8.6E8 1.0 28.5E3 DUPLICATE ph#C4H7XOOH-XOO=>R2OH+ph#C3H6COOOH 3.3E9 1.0 32.5E3 DUPLICATE ph#C4H7XOOH-XOO=>R2OH+ph#C3H6COOOH 5.7E8 1.0 25.5E3 DUPLICATE ph#C4H7XOOH-XOO=>R2OH+ph#C3H6COOOH 8.6E8 1.0 25.0E3 DUPLICATE ph#C4H7-3OOH-1OO=>R2OH+ph#C3H6COOOH 9.9E7 1.0 19.5E3 DUPLICATE ph#C4H7-3OOH-1OO=>R2OH+ph#C3H6COOOH 2.9E8 1.0 20.5E3 DUPLICATE ph#C4H7-3OOH-1OO=>R2OH+ph#C3H6COOOH 3.3E9 1.0 32.5E3 DUPLICATE ph#C4H7-3OOH-2OO=>R2OH+ph#C3H6COOOH 5.7E8 1.0 23.0E3 DUPLICATE ph#C4H7-3OOH-2OO=>R2OH+ph#C3H6COOOH 1.7E9 1.0 27.5E3 DUPLICATE ph#C4H7-3OOH-2OO=>R2OH+ph#C3H6COOOH 5.0E9 1.0 35.5E3 DUPLICATE ph#C4H7-3OOH-XOO=>R2OH+ph#C3H6COOOH 1.7E9 1.0 27.5E3 DUPLICATE ph#C4H7-3OOH-XOO=>R2OH+ph#C3H6COOOH 5.7E8 1.0 25.5E3 DUPLICATE ph#C4H7-3OOH-XOO=>R2OH+ph#C3H6COOOH 1.5E8 1.0 25.0E3 DUPLICATE ph#C4H7-2OOH-1OO=>R2OH+ph#C3H6COOOH 9.9E7 1.0 19.5E3 DUPLICATE ph#C4H7-2OOH-1OO=>R2OH+ph#C3H6COOOH 5.7E8 1.0 25.5E3 DUPLICATE ph#C4H7-2OOH-1OO=>R2OH+ph#C3H6COOOH 1.7E9 1.0 27.5E3 DUPLICATE ph#C4H7-2OOH-3OO=>R2OH+ph#C3H6COOOH 3.3E9 1.0 30.0E3 DUPLICATE ph#C4H7-2OOH-3OO=>R2OH+ph#C3H6COOOH 1.7E9 1.0 27.5E3 DUPLICATE ph#C4H7-2OOH-3OO=>R2OH+ph#C3H6COOOH 8.6E8 1.0 28.5E3 DUPLICATE ph#C4H7-2OOH-XOO=>R2OH+ph#C3H6COOOH 3.3E9 1.0 32.5E3 DUPLICATE ph#C4H7-2OOH-XOO=>R2OH+ph#C3H6COOOH 2.9E8 1.0 22.5E3 DUPLICATE ph#C4H7-2OOH-XOO=>R2OH+ph#C3H6COOOH 5.0E7 1.0 25.0E3 DUPLICATE ph#C4H7-1OOH-1OO=>R2OH+ph#C3H6COOOH 9.9E7 1.0 19.5E3 DUPLICATE ph#C4H7-1OOH-1OO=>R2OH+ph#C3H6COOOH 5.7E8 1.0 25.5E3 DUPLICATE ph#C4H7-1OOH-1OO=>R2OH+ph#C3H6COOOH 3.3E9 1.0 32.5E3 DUPLICATE ph#C4H7-1OOH-2OO=>R2OH+ph#C3H6COOOH 5.7E8 1.0 23.0E3 DUPLICATE ph#C4H7-1OOH-2OO=>R2OH+ph#C3H6COOOH 3.3E9 1.0 32.5E3 DUPLICATE ph#C4H7-1OOH-2OO=>R2OH+ph#C3H6COOOH 3.3E9 1.0 30.5E3 DUPLICATE ph#C4H7-1OOH-3OO=>R2OH+ph#C3H6COOOH 3.3E9 1.0 29.5E3 DUPLICATE ph#C4H7-1OOH-3OO=>R2OH+ph#C3H6COOOH 3.3E9 1.0 32.5E3 DUPLICATE ph#C4H7-1OOH-3OO=>R2OH+ph#C3H6COOOH 5.7E8 1.0 23.5E3 DUPLICATE ph#C4H7-1OOH-XOO=>R2OH+ph#C3H6COOOH 3.3E9 1.0 32.5E3 DUPLICATE ph#C4H7-1OOH-XOO=>R2OH+ph#C3H6COOOH 5.7E8 1.0 25.5E3 DUPLICATE ph#C4H7-1OOH-XOO=>R2OH+ph#C3H6COOOH 9.9E7 1.0 20.0E3 DUPLICATE ! Beta-scissions are included in high T mechanism !Beta-scission QOOH decomposition ph#C4H7XOOH-X=ph#C3H7CO+R2OH 1.0E9 0.0 7.5E3 !Glaude1999 ph#C4H7XOOH-3=ph#C4H7-3+R3OOH 8.5E12 0.0 26.0E3 !Glaude1999 ph#C4H7XOOH-3=ph#C3H4OOH+R4CH3 2.0E13 0.0 31.0E3 !Glaude1999 ph#C4H7XOOH-2=>C6H5CHO+C3H6Y+R2OH 2.0E13 0.0 27.7E3 !Glaude1999 ph#C4H7XOOH-1=ph#C2H3OOH+C2H4Z 2.0E13 0.0 28.7E3 !Glaude1999 ph#C4H7-3OOH-X=ph#C4H7-3+R3OOH 8.5E12 0.0 26.0E3 !Glaude1999 ph#C4H7-3OOH-2=ph#C4H7-2+R3OOH 8.5E12 0.0 26.0E3 !Glaude1999 ph#C4H7-3OOH-1=>ph#CH2CHO+C2H4Z+R2OH 2.0E13 0.0 27.7E3 !Glaude1999 ph#C4H7-2OOH-X=>styrene+CH3CHO+R2OH 2.0E13 0.0 27.7E3 !Glaude1999 ph#C4H7-2OOH-3=ph#C4H7-2+R3OOH 8.5E12 0.0 26.0E3 !Glaude1999 ph#C4H7-2OOH-3=>ph#C2H3CHO+R2OH+R4CH3 2.0E13 0.0 31.0E3 !Glaude1999 ph#C4H7-2OOH-1=ph#C4H7-1+R3OOH 8.5E12 0.0 26.0E3 !Glaude1999 ph#C4H7-2OOH-1=>C8H9#-1+R13CH2CHO+R2OH 2.0E13 0.0 28.7E3 !Glaude1999 ph#C4H7-1OOH-X=styrene+R16C2H4OOH 2.0E13 0.0 28.7E3 !Glaude1999 ph#C4H7-1OOH-3=>ph#C3H5Z+HCHO+R2OH 2.0E13 0.0 27.7E3 !Glaude1999 ph#C4H7-1OOH-2=ph#C4H7-1+R3OOH 8.5E12 0.0 26.0E3 !Glaude1999 ph#C4H7-1OOH-2=benzyl+C2H5COOH 3.3E13 0.0 22.5E3 !Glaude1999 ph#C4H7-1OOH-1=ph#C3H7CO+R2OH 1.0E9 0.0 7.5E3 !Glaude1999 ph#C4H7-1OOH-1=>C8H9#+R13CH2CHO+R2OH 2.0E13 0.0 28.7E3 !Glaude1999 !Decomposition of QOOH to form cyclic ether ph#C4H7XOOH-3=ph#C4H7O#3+R2OH 6.0E11 0.0 17.95E3 !Buda et al., 2005 ph#C4H7XOOH-2=ph#C4H7O#4+R2OH 9.1E10 0.0 16.60E3 !Buda et al., 2005 ph#C4H7XOOH-1=ph#C4H7O#5+R2OH 3.6E9 0.0 7.0E3 !Buda et al., 2005 ph#C4H7-3OOH-X=ph#C4H7O#3+R2OH 6.0E11 0.0 19.95E3 !Modified 2 kcal/mol increase ph#C4H7-3OOH-2=ph#C4H7O#3+R2OH 6.0E11 0.0 17.95E3 !Buda et al., 2005 ph#C4H7-3OOH-1=ph#C4H7O#4+R2OH 9.1E10 0.0 16.6E3 !Buda et al., 2005 ph#C4H7-2OOH-X=ph#C4H7O#4+R2OH 9.1E10 0.0 18.6E3 !Modified 2 kcal/mol increase ph#C4H7-2OOH-3=ph#C4H7O#3+R2OH 6.0E11 0.0 17.95E3 !Buda et al., 2005 ph#C4H7-2OOH-1=ph#C4H7O#3+R2OH 6.0E11 0.0 17.95E3 !Buda et al., 2005 ph#C4H7-1OOH-X=ph#C4H7O#5+R2OH 3.6E9 0.0 9.0E3 !Modified 2 kcal/mol increase ph#C4H7-1OOH-3=ph#C4H7O#4+R2OH 9.1E10 0.0 16.6E3 !Buda et al., 2005 ph#C4H7-1OOH-2=ph#C4H7O#3+R2OH 6.0E11 0.0 17.95E3 !Buda et al., 2005 !Oxidation are included in high T mechanism !Oxidation reaction from RO2 !ph#C4H8XOO=ph#C4H7-3+R3OOH 6.81E10 0.772 25.66E3 !Rene calculation 1butene, 1pentene !Methathesis O, H, OH, OOH, CH3 are included in high T mechanism ph#C4H9+R5CHO=ph#C4H8X+HCHO 1.14E9 1.3 15.5E3 ! ph#C4H9+R5CHO=ph#C4H8-3+HCHO 1.08E7 1.9 17.0E3 ! ph#C4H9+R5CHO=ph#C4H8-2+HCHO 1.08E7 1.9 17.0E3 ph#C4H9+R5CHO=ph#C4H8-1+HCHO 1.02E5 2.5 18.5E3 ph#C4H9+R6CH2OH=ph#C4H8X+CH3OH 3.6E1 2.95 10.0E3 ! ph#C4H9+R6CH2OH=ph#C4H8-3+CH3OH 6.0E1 2.95 12.0E3 ! ph#C4H9+R6CH2OH=ph#C4H8-2+CH3OH 6.0E1 2.95 12.0E3 ph#C4H9+R6CH2OH=ph#C4H8-1+CH3OH 9.9E1 2.95 14.0E3 ph#C4H9+R7CH3O=ph#C4H8X+CH3OH 1.78E12 0.0 1.2E3 ! ph#C4H9+R7CH3O=ph#C4H8-3+CH3OH 1.44E11 0.0 4.5E3 ! ph#C4H9+R7CH3O=ph#C4H8-2+CH3OH 1.44E11 0.0 4.5E3 ph#C4H9+R7CH3O=ph#C4H8-1+CH3OH 1.62E11 0.0 7.3E3 ph#C4H9+R8CH3OO=ph#C4H8X+CH3OOH 1.0E12 0.0 14.55E3 ! ph#C4H9+R8CH3OO=ph#C4H8-3+CH3OOH 3.0E12 0.0 17.5E3 ! ph#C4H9+R8CH3OO=ph#C4H8-2+CH3OOH 3.0E12 0.0 17.5E3 ph#C4H9+R8CH3OO=ph#C4H8-1+CH3OOH 6.0E12 0.0 20.0E3 ph#C4H9+R11C2H5=ph#C4H8X+C2H6 4.4E0 3.5 4.14E3 ! ph#C4H9+R11C2H5=ph#C4H8-3+C2H6 2.0E11 0.0 11.0E3 ! ph#C4H9+R11C2H5=ph#C4H8-2+C2H6 2.0E11 0.0 11.0E3 ph#C4H9+R11C2H5=ph#C4H8-1+C2H6 3.0E11 0.0 13.5E3 ph#C4H9+ph#C4H8-1OO=ph#C4H8X+ph#C4H8-1OOH 1.0E12 0.0 12.55E3 !Modified 2 kcal/mol decrease ph#C4H9+ph#C4H8-1OO=ph#C4H8-3+ph#C4H8-1OOH 3.0E12 0.0 15.5E3 !Modified 2 kcal/mol decrease ph#C4H9+ph#C4H8-1OO=ph#C4H8-2+ph#C4H8-1OOH 3.0E12 0.0 15.5E3 !Modified 2 kcal/mol decrease ph#C4H9+ph#C4H8-1OO=ph#C4H8-1+ph#C4H8-1OOH 6.0E12 0.0 18.0E3 !Modified 2 kcal/mol decrease ph#C4H9+ph#C4H8-2OO=ph#C4H8X+ph#C4H8-2OOH 1.0E12 0.0 12.55E3 !Modified 2 kcal/mol decrease ph#C4H9+ph#C4H8-2OO=ph#C4H8-3+ph#C4H8-2OOH 3.0E12 0.0 15.5E3 !Modified 2 kcal/mol decrease ph#C4H9+ph#C4H8-2OO=ph#C4H8-2+ph#C4H8-2OOH 3.0E12 0.0 15.5E3 !Modified 2 kcal/mol decrease ph#C4H9+ph#C4H8-2OO=ph#C4H8-1+ph#C4H8-2OOH 6.0E12 0.0 18.0E3 !Modified 2 kcal/mol decrease ph#C4H9+ph#C4H8-3OO=ph#C4H8X+ph#C4H8-3OOH 1.0E12 0.0 12.55E3 !Modified 2 kcal/mol decrease ph#C4H9+ph#C4H8-3OO=ph#C4H8-3+ph#C4H8-3OOH 3.0E12 0.0 15.5E3 !Modified 2 kcal/mol decrease ph#C4H9+ph#C4H8-3OO=ph#C4H8-2+ph#C4H8-3OOH 3.0E12 0.0 15.5E3 !Modified 2 kcal/mol decrease ph#C4H9+ph#C4H8-3OO=ph#C4H8-1+ph#C4H8-3OOH 6.0E12 0.0 18.0E3 !Modified 2 kcal/mol decrease ph#C4H9+ph#C4H8XOO=ph#C4H8X+ph#C4H8XOOH 1.0E12 0.0 12.55E3 !Modified 2 kcal/mol decrease ph#C4H9+ph#C4H8XOO=ph#C4H8-3+ph#C4H8XOOH 3.0E12 0.0 15.5E3 !Modified 2 kcal/mol decrease ph#C4H9+ph#C4H8XOO=ph#C4H8-2+ph#C4H8XOOH 3.0E12 0.0 15.5E3 !Modified 2 kcal/mol decrease ph#C4H9+ph#C4H8XOO=ph#C4H8-1+ph#C4H8XOOH 6.0E12 0.0 18.0E3 !Modified 2 kcal/mol decrease !Combination of two radicals !ph#C4H8X+R1H=>ph#C4H9 1.5E13 0.0 0.0 ! included in high T mechanism ph#C4H8X+R2OH=ph#C4H8XOH 1.5E13 0.0 0.0 ! butane mechanism ph#C4H8X+R3OOH=>ph#C4H8XOOH 1.0E12 0.0 0.0 !Original is 5.0E12 0.0 0.0 ! !ph#C4H8X+R4CH3=ph#C5H11 1.5E13 0.0 0.0 ! included in high T mechanism !ph#C4H8X+benzyl=toluene+ph#C4H7-3 1.5E13 0.0 0.0 ! included in high T mechanism !ph#C4H8X+C3H5Y=C3H6Y+ph#C4H7-3 1.5E13 0.0 0.0 ! included in high T mechanism !Disproportionations ph#C4H8-1OO+R3OOH=ph#C4H8-1OOH+O2 2.0E11 0.0 -1.3E3 !Glaude1999 ph#C4H8-2OO+R3OOH=ph#C4H8-2OOH+O2 2.0E11 0.0 -1.3E3 !Glaude1999 ph#C4H8-3OO+R3OOH=ph#C4H8-3OOH+O2 2.0E11 0.0 -1.3E3 !Glaude1999 ph#C4H8XOO+R3OOH=ph#C4H8XOOH+O2 2.0E11 0.0 -1.3E3 !Glaude1999 !Ipso Addition ph#C4H9+R3OOH=>C6H5O#+R2OH+R20C4H9 4.0E11 0.0 1.41E4 !Baulch 1994 toluene+HO2 !Allilic type QOOH oxidation ph#C4H7-3OOH-X+O2=ph#C4H6X(1-3)OOH+R3OOH 15.8E11 0.0 15.2E3 !Touchard! ph#C4H7-2OOH-X+O2=ph#C4H6Y(2-4)OOH+R3OOH 15.8E11 0.0 15.2E3 !Touchard! ph#C4H7-1OOH-X+O2=ph#C4H6-1OOH+R3OOH 15.8E11 0.0 15.2E3 !Touchard! !Allilic type QOOH termination ph#C4H7-3OOH-X+R3OOH=ph#C4H7(OOH)2 5.0E12 0.0 0.0 ! ph#C4H7-2OOH-X+R3OOH=ph#C4H7(OOH)2 5.0E12 0.0 0.0 ! ph#C4H7-1OOH-X+R3OOH=ph#C4H7(OOH)2 5.0E12 0.0 0.0 ! !**********************************************************************************! !* *! !* SECONDARY MECHANISM OF THE LOW TEMPERATURE OXIDATION OF BUTYLBENZENE *! !* *! !**********************************************************************************! !Hydroperoxide decomposition !ketohydroperoxide ph#C3H6COOOH=>R2OH+B2CO+R11C2H5+C6H5CHO 1.5E16 0.0 43.0E3 !Biet 2008 !Saturated hydroperoxide decomposition ph#C4H8-1OOH=>R2OH+C8H9#+CH3CHO 1.5E16 0.0 43.0E3 !Biet 2008 ph#C4H8-2OOH=>R2OH+C8H9#+CH3CHO 1.5E16 0.0 43.0E3 !Biet 2008 ph#C4H8-3OOH=>R2OH+benzyl+C2H5CHO 1.5E16 0.0 43.0E3 !Biet 2008 ph#C4H8XOOH=>R2OH+C6H5CHO+nC3H7 1.5E16 0.0 43.0E3 !Biet 2008 !Unsaturated hydroperoxide decomposition ph#C3H4OOH=>R2OH+R10C2H3V+C6H5CHO 1.5E16 0.0 43.0E3 !Biet 2008 C2H5COOH=>R1H+R2OH+C2H3CHO 1.5E16 0.0 43.0E3 !Biet 2008 ph#C2H3OOH=>styrene+R3OOH 1.5E16 0.0 43.0E3 !Biet 2008 ph#C4H6X(1-3)OOH=>R2OH+benzyl+C2H3CHO 1.5E16 0.0 43.0E3 !Biet2008 ph#C4H6Y(2-4)OOH=>R2OH+C6H5C2H2+CH3CHO 1.5E16 0.0 43.0E3 !Biet2008 ph#C4H6XOOH=>R2OH+C6H5CHO+C3H5Y 1.5E16 0.0 43.0E3 !Biet2008 ph#C4H6-1OOH=>R2OH+HCHO+ph#C3H4Y 1.5E16 0.0 43.0E3 !Biet2008 !Dihydrooeroxide ph#C4H7(OOH)2=>R2OH+C6H5CHO+R3OOH+C3H6Y 1.5E16 0.0 43.0E3 !Biet 2008 !Alkane reaction ph#C5H11+R1H=H2+C8H9#-1+C3H6Y 2.9E7 2.0 7.7E3 Duplicate ph#C5H11+R1H=H2+C8H9#-1+C3H6Y 2.7E7 2.0 5.0E3 Duplicate ph#C5H11+R1H=H2+C8H9#+C3H6Y 5.4E4 2.5 -1.9E3 !Duplicate ph#C5H11+R2OH=H2O+C8H9#-1+C3H6Y 2.7E6 2.0 0.45E3 Duplicate ph#C5H11+R2OH=H2O+C8H9#-1+C3H6Y 7.8E6 2.0 -0.77E3 Duplicate ph#C5H11+R2OH=H2O+C8H9#+C3H6Y 3.0E6 2.0 -1.52E3 !Duplicate ph#C5H11+R3OOH=H2O2+C8H9#-1+C3H6Y 6.0E11 0.0 17.0E3 Duplicate ph#C5H11+R3OOH=H2O2+C8H9#-1+C3H6Y 1.2E12 0.0 15.5E3 Duplicate ph#C5H11+R3OOH=H2O2+C8H9#+C3H6Y 6.4E3 2.6 12.4E3 !Duplicate ph#C5H11+R4CH3=CH4+C8H9#-1+C3H6Y 3.0E-1 4.0 8.2E3 Duplicate ph#C5H11+R4CH3=CH4+C8H9#-1+C3H6Y 6.0E11 0.0 9.6E3 Duplicate ph#C5H11+R4CH3=CH4+C8H9#+C3H6Y 1.0E11 0.0 7.3E3 !Duplicate ph#C5H11+R11C2H5=C2H6+C8H9#-1+C3H6Y 3.0E11 0.0 13.5E3 Duplicate ph#C5H11+R11C2H5=C2H6+C8H9#-1+C3H6Y 6.0E11 0.0 11.0E3 Duplicate ph#C5H11+R11C2H5=C2H6+C8H9#+C3H6Y 4.4 3.5 4.14E3 !Duplicate ph#C5H11+R8CH3OO=CH3OOH+C8H9#-1+C3H6Y 6.0E12 0.0 20.0E3 Duplicate ph#C5H11+R8CH3OO=CH3OOH+C8H9#-1+C3H6Y 9.0E12 0.0 17.5E3 Duplicate ph#C5H11+R8CH3OO=CH3OOH+C8H9#+C3H6Y 1.0E12 0.0 14.55E3 ! Duplicate ph#C5H11+B1O=R2OH+C8H9#-1+C3H6Y 5.1E13 0.0 7.85E3 Duplicate ph#C5H11+B1O=R2OH+C8H9#-1+C3H6Y 7.8E13 0.0 5.2E3 Duplicate ph#C5H11+B1O=R2OH+C8H9#+C3H6Y 8.8E10 0.7 3.25E3 !Duplicate !Oring decomposition ph#C4H7O#3+R1H=>H2+C8H9#-1+CH2COZ 2.9E7 2.0 7.7E3 Duplicate ph#C4H7O#3+R1H=>H2+C8H9#-1+CH2COZ 9.0E6 2.0 5.0E3 Duplicate ph#C4H7O#3+R1H=>H2+C8H9#+CH2COZ 5.4E4 2.5 -1.9E3 !Duplicate ph#C4H7O#3+R2OH=>H2O+C8H9#-1+CH2COZ 2.7E6 2.0 0.45E3 Duplicate ph#C4H7O#3+R2OH=>H2O+C8H9#-1+CH2COZ 2.6E6 2.0 -0.765E3 Duplicate ph#C4H7O#3+R2OH=>H2O+C8H9#+CH2COZ 3.0E6 2.0 -1.52E3 !Duplicate ph#C4H7O#3+R3OOH=>H2O2+C8H9#-1+CH2COZ 6.0E11 0.0 17.0E3 Duplicate ph#C4H7O#3+R3OOH=>H2O2+C8H9#-1+CH2COZ 4.0E11 0.0 15.5E3 Duplicate ph#C4H7O#3+R3OOH=>H2O2+C8H9#+CH2COZ 6.4E3 2.6 12.4E3 !Duplicate ph#C4H7O#3+R4CH3=>CH4+C8H9#-1+CH2COZ 3.0E-1 4.0 8.2E3 Duplicate ph#C4H7O#3+R4CH3=>CH4+C8H9#-1+CH2COZ 2.0E11 0.0 9.6E3 Duplicate ph#C4H7O#3+R4CH3=>CH4+C8H9#+CH2COZ 1.0E11 0.0 7.3E3 !Duplicate ph#C4H7O#3+R11C2H5=>C2H6+C8H9#-1+CH2COZ 3.0E11 0.0 13.5E3 Duplicate ph#C4H7O#3+R11C2H5=>C2H6+C8H9#-1+CH2COZ 2.0E11 0.0 11.0E3 Duplicate ph#C4H7O#3+R11C2H5=>C2H6+C8H9#+CH2COZ 4.4E0 3.5 4.14E3 !Duplicate ph#C4H7O#3+R8CH3OO=>CH3OOH+C8H9#-1+CH2COZ 6.0E12 0.0 20.0E3 Duplicate ph#C4H7O#3+R8CH3OO=>CH3OOH+C8H9#-1+CH2COZ 3.0E12 0.0 17.5E3 Duplicate ph#C4H7O#3+R8CH3OO=>CH3OOH+C8H9#+CH2COZ 1.0E12 0.0 14.55E3 !Duplicate ph#C4H7O#3+B1O=>R2OH+C8H9#-1+CH2COZ 5.1E13 0.0 7.85E3 Duplicate ph#C4H7O#3+B1O=>R2OH+C8H9#-1+CH2COZ 2.6E13 0.0 5.2E3 Duplicate ph#C4H7O#3+B1O=>R2OH+C8H9#+CH2COZ 8.8E10 0.7 3.25E3 !Duplicate ph#C2H3O#3+R1H=>H2+C6H5#+CH2COZ 9.0E6 2.0 5.0E3 Duplicate ph#C2H3O#3+R1H=>H2+C6H5#+CH2COZ 2.7E4 2.5 -1.9E3 Duplicate ph#C2H3O#3+R2OH=>H2O+C6H5#+CH2COZ 2.6E6 2.0 -0.77E3 Duplicate ph#C2H3O#3+R2OH=>H2O+C6H5#+CH2COZ 1.5E6 2.0 -1.52E3 Duplicate ph#C2H3O#3+R3OOH=>H2O2+C6H5#+CH2COZ 4.0E11 0.0 15.5E3 Duplicate ph#C2H3O#3+R3OOH=>H2O2+C6H5#+CH2COZ 3.2E3 2.6 12.4E3 Duplicate ph#C2H3O#3+R4CH3=>CH4+C6H5#+CH2COZ 2.0E11 0.0 9.6E3 Duplicate ph#C2H3O#3+R4CH3=>CH4+C6H5#+CH2COZ 1.0E11 0.0 7.3E3 Duplicate ph#C2H3O#3+R8CH3OO=>CH3OOH+C6H5#+CH2COZ 3.0E12 0.0 17.5E3 Duplicate ph#C2H3O#3+R8CH3OO=>CH3OOH+C6H5#+CH2COZ 5.0E11 0.0 14.55E3 Duplicate ph#C2H3O#3+R11C2H5=>C2H6+C6H5#+CH2COZ 2.0E11 0.0 11.0E3 Duplicate ph#C2H3O#3+R11C2H5=>C2H6+C6H5#+CH2COZ 2.2 3.5 4.14E3 Duplicate ph#C2H3O#3+B1O=>R2OH+C6H5#+CH2COZ 2.6E13 0.0 5.2E3 Duplicate ph#C2H3O#3+B1O=>R2OH+C6H5#+CH2COZ 4.4E10 0.7 3.25E3 Duplicate ph#C3H5O#3+R1H=>H2+benzyl+CH2COZ 2.9E7 2.0 7.7E3 Duplicate ph#C3H5O#3+R1H=>H2+benzyl+CH2COZ 4.5E6 2.0 5.0E3 Duplicate ph#C3H5O#3+R1H=>H2+benzyl+CH2COZ 2.7E4 2.5 -1.9E3 Duplicate ph#C3H5O#3+R2OH=>H2O+benzyl+CH2COZ 2.7E6 2.0 0.45E3 Duplicate ph#C3H5O#3+R2OH=>H2O+benzyl+CH2COZ 1.3E6 2.0 -0.77E3 Duplicate ph#C3H5O#3+R2OH=>H2O+benzyl+CH2COZ 1.5E6 2.0 -1.52E3 Duplicate ph#C3H5O#3+R3OOH=>H2O2+benzyl+CH2COZ 6.0E11 0.0 17.0E3 Duplicate ph#C3H5O#3+R3OOH=>H2O2+benzyl+CH2COZ 2.0E11 0.0 15.5E3 Duplicate ph#C3H5O#3+R3OOH=>H2O2+benzyl+CH2COZ 3.2E3 2.6 12.4E3 Duplicate ph#C3H5O#3+R4CH3=>CH4+benzyl+CH2COZ 3.0E-1 4.0 8.2E3 Duplicate ph#C3H5O#3+R4CH3=>CH4+benzyl+CH2COZ 1.0E11 0.0 9.6E3 Duplicate ph#C3H5O#3+R4CH3=>CH4+benzyl+CH2COZ 5.0E10 0.0 7.3E3 Duplicate ph#C3H5O#3+R11C2H5=>C2H6+benzyl+CH2COZ 3.0E11 0.0 13.5E3 Duplicate ph#C3H5O#3+R11C2H5=>C2H6+benzyl+CH2COZ 1.0E11 0.0 11.0E3 Duplicate ph#C3H5O#3+R11C2H5=>C2H6+benzyl+CH2COZ 2.2 3.5 4.14E3 Duplicate ph#C3H5O#3+R8CH3OO=>CH3OOH+benzyl+CH2COZ 6.0E12 0.0 20.0E3 Duplicate ph#C3H5O#3+R8CH3OO=>CH3OOH+benzyl+CH2COZ 1.5E12 0.0 17.5E3 Duplicate ph#C3H5O#3+R8CH3OO=>CH3OOH+benzyl+CH2COZ 5.0E11 0.0 14.55E3 Duplicate ph#C3H5O#3+B1O=>R2OH+benzyl+CH2COZ 5.1E13 0.0 7.85E3 Duplicate ph#C3H5O#3+B1O=>R2OH+benzyl+CH2COZ 1.3E13 0.0 5.2E3 Duplicate ph#C3H5O#3+B1O=>R2OH+benzyl+CH2COZ 4.4E10 0.7 3.25E3 Duplicate !ph#C5H9O#3+R1H=>H2+ph#C3H6-1+CH2COZ 2.9E7 2.0 7.7E3 ! Duplicate !ph#C5H9O#3+R1H=>H2+ph#C3H6-1+CH2COZ 1.8E7 2.0 5.0E3 ! Duplicate !ph#C5H9O#3+R1H=>H2+ph#C3H6-1+CH2COZ 5.4E4 2.5 -1.9E3 ! Duplicate !ph#C5H9O#3+R2OH=>H2O+ph#C3H6-1+CH2COZ 2.7E6 2.0 0.45E3 ! Duplicate !ph#C5H9O#3+R2OH=>H2O+ph#C3H6-1+CH2COZ 5.2E6 2.0 -0.77E3 ! Duplicate !ph#C5H9O#3+R2OH=>H2O+ph#C3H6-1+CH2COZ 3.0E6 2.0 -1.52E3 ! Duplicate !ph#C5H9O#3+R3OOH=>H2O2+ph#C3H6-1+CH2COZ 6.0E11 0.0 17.0E3 ! Duplicate !ph#C5H9O#3+R3OOH=>H2O2+ph#C3H6-1+CH2COZ 8.0E11 0.0 15.5E3 ! Duplicate !ph#C5H9O#3+R3OOH=>H2O2+ph#C3H6-1+CH2COZ 6.4E3 2.6 12.4E3 ! Duplicate !ph#C5H9O#3+R4CH3=>CH4+ph#C3H6-1+CH2COZ 3.0E-1 4.0 8.2E3 ! Duplicate !ph#C5H9O#3+R4CH3=>CH4+ph#C3H6-1+CH2COZ 4.0E11 0.0 9.6E3 ! Duplicate !ph#C5H9O#3+R4CH3=>CH4+ph#C3H6-1+CH2COZ 1.0E11 0.0 7.3E3 ! Duplicate !ph#C5H9O#3+R8CH3OO=>CH3OOH+ph#C3H6-1+CH2COZ 6.0E12 0.0 20.0E3 ! Duplicate !ph#C5H9O#3+R8CH3OO=>CH3OOH+ph#C3H6-1+CH2COZ 6.0E12 0.0 17.5E3 ! Duplicate !ph#C5H9O#3+R8CH3OO=>CH3OOH+ph#C3H6-1+CH2COZ 1.0E12 0.0 14.55E3 ! Duplicate !ph#C5H9O#3+R11C2H5=>C2H6+ph#C3H6-1+CH2COZ 3.0E11 0.0 13.5E3 ! Duplicate !ph#C5H9O#3+R11C2H5=>C2H6+ph#C3H6-1+CH2COZ 4.0E11 0.0 11.0E3 ! Duplicate !ph#C5H9O#3+R11C2H5=>C2H6+ph#C3H6-1+CH2COZ 4.4 3.5 4.14E3 ! Duplicate !ph#C5H9O#3+B1O=>R2OH+ph#C3H6-1+CH2COZ 5.1E13 0.0 7.85E3 ! Duplicate !ph#C5H9O#3+B1O=>R2OH+ph#C3H6-1+CH2COZ 5.2E13 0.0 5.2E3 ! Duplicate !ph#C5H9O#3+B1O=>R2OH+ph#C3H6-1+CH2COZ 8.8E10 0.7 3.25E3 ! Duplicate !ph#C6H11O#3+R1H=>H2+ph#C3H6-1+C2H3CHO 2.9E7 2.0 7.7E3 ! Duplicate !ph#C6H11O#3+R1H=>H2+ph#C3H6-1+C2H3CHO 2.7E7 2.0 5.0E3 ! Duplicate !ph#C6H11O#3+R1H=>H2+ph#C3H6-1+C2H3CHO 5.4E4 2.5 -1.9E3 ! Duplicate !ph#C6H11O#3+R2OH=>H2O+ph#C3H6-1+C2H3CHO 2.7E6 2.0 0.45E3 ! Duplicate !ph#C6H11O#3+R2OH=>H2O+ph#C3H6-1+C2H3CHO 7.8E6 2.0 -0.77E3 ! Duplicate !ph#C6H11O#3+R2OH=>H2O+ph#C3H6-1+C2H3CHO 3.0E6 2.0 -1.52E3 ! Duplicate !ph#C6H11O#3+R3OOH=>H2O2+ph#C3H6-1+C2H3CHO 6.0E11 0.0 17.0E3 ! Duplicate !ph#C6H11O#3+R3OOH=>H2O2+ph#C3H6-1+C2H3CHO 1.2E12 0.0 15.5E3 ! Duplicate !ph#C6H11O#3+R3OOH=>H2O2+ph#C3H6-1+C2H3CHO 6.4E3 2.6 12.4E3 ! Duplicate !ph#C6H11O#3+R4CH3=>CH4+ph#C3H6-1+C2H3CHO 3.0E-1 4.0 8.2E3 ! Duplicate !ph#C6H11O#3+R4CH3=>CH4+ph#C3H6-1+C2H3CHO 6.0E11 0.0 9.6E3 ! Duplicate !ph#C6H11O#3+R4CH3=>CH4+ph#C3H6-1+C2H3CHO 1.0E11 0.0 7.3E3 ! Duplicate !ph#C6H11O#3+R8CH3OO=>CH3OOH+ph#C3H6-1+C2H3CHO 6.0E12 0.0 20.0E3 ! Duplicate !ph#C6H11O#3+R8CH3OO=>CH3OOH+ph#C3H6-1+C2H3CHO 9.0E12 0.0 17.5E3 ! Duplicate !ph#C6H11O#3+R8CH3OO=>CH3OOH+ph#C3H6-1+C2H3CHO 1.0E12 0.0 14.55E3 ! Duplicate !ph#C6H11O#3+R11C2H5=>C2H6+ph#C3H6-1+C2H3CHO 3.0E11 0.0 13.5E3 ! Duplicate !ph#C6H11O#3+R11C2H5=>C2H6+ph#C3H6-1+C2H3CHO 6.0E11 0.0 11.0E3 ! Duplicate !ph#C6H11O#3+R11C2H5=>C2H6+ph#C3H6-1+C2H3CHO 4.4 3.5 4.14E3 ! Duplicate !ph#C6H11O#3+B1O=>R2OH+ph#C3H6-1+C2H3CHO 1.74E11 0.7 5.9E3 ! Duplicate !ph#C6H11O#3+B1O=>R2OH+ph#C3H6-1+C2H3CHO 2.64E11 0.7 3.25E3 ! Duplicate !ph#C6H11O#3+B1O=>R2OH+ph#C3H6-1+C2H3CHO 2.6E13 0.0 5.2E3 ! Duplicate !Methathesis of Oxeranes and Frans ph#C4H7O#4+R1H=>ph#.C4H7O#4+H2 2.9E7 2.0 7.7E3 Duplicate ph#C4H7O#4+R1H=>ph#.C4H7O#4+H2 9.0E6 2.0 5.0E3 Duplicate ph#C4H7O#4+R1H=>ph#.C4H7O#4+H2 5.4E4 2.5 -1.9E3 Duplicate ph#C4H7O#4+R2OH=>ph#.C4H7O#4+H2O 2.7E6 2.0 0.45E3 Duplicate ph#C4H7O#4+R2OH=>ph#.C4H7O#4+H2O 2.6E6 2.0 -0.765E3 Duplicate ph#C4H7O#4+R2OH=>ph#.C4H7O#4+H2O 3.0E6 2.0 -1.52E3 Duplicate ph#C4H7O#4+R3OOH=>ph#.C4H7O#4+H2O2 6.0E11 0.0 17.0E3 Duplicate ph#C4H7O#4+R3OOH=>ph#.C4H7O#4+H2O2 4.0E11 0.0 15.5E3 Duplicate ph#C4H7O#4+R3OOH=>ph#.C4H7O#4+H2O2 6.4E3 2.6 12.4E3 Duplicate ph#C4H7O#4+R4CH3=>ph#.C4H7O#4+CH4 3.0E-1 4.0 8.2E3 Duplicate ph#C4H7O#4+R4CH3=>ph#.C4H7O#4+CH4 2.0E11 0.0 9.6E3 Duplicate ph#C4H7O#4+R4CH3=>ph#.C4H7O#4+CH4 1.0E11 0.0 7.3E3 Duplicate ph#C4H7O#4+R11C2H5=>ph#.C4H7O#4+C2H6 3.0E11 0.0 13.5E3 Duplicate ph#C4H7O#4+R11C2H5=>ph#.C4H7O#4+C2H6 2.0E11 0.0 11.0E3 Duplicate ph#C4H7O#4+R11C2H5=>ph#.C4H7O#4+C2H6 4.4E0 3.5 4.14E3 Duplicate ph#C4H7O#4+R8CH3OO=>ph#.C4H7O#4+CH3OOH 6.0E12 0.0 20.0E3 Duplicate ph#C4H7O#4+R8CH3OO=>ph#.C4H7O#4+CH3OOH 3.0E12 0.0 17.5E3 Duplicate ph#C4H7O#4+R8CH3OO=>ph#.C4H7O#4+CH3OOH 1.0E12 0.0 14.55E3 Duplicate ph#C4H7O#5+R1H=>ph#.C4H7O#5+H2 3.2E7 2.0 5.0E3 ph#C4H7O#5+R2OH=>ph#.C4H7O#5+H2O 9.1E6 2.0 -0.765E3 ph#C4H7O#5+R3OOH=>ph#.C4H7O#5+H2O2 1.4E12 0.0 15.5E3 ph#C4H7O#5+R4CH3=>ph#.C4H7O#5+CH4 7.0E11 0.0 9.6E3 ph#C4H7O#5+R11C2H5=>ph#.C4H7O#5+C2H6 1.0E11 0.0 11.0E3 ph#C4H7O#5+R8CH3OO=>ph#.C4H7O#5+CH3OOH 1.1E13 0.0 17.5E3 !Decomposition of Cyclo-ether radicals ph#.C4H7O#4=>R13CH2CHO+styrene 5.0E13 0.0 28.8E3 !Biet 2008 ph#.C4H7O#5=>R13CH2CHO+styrene 5.0E13 0.0 28.8E3 !Biet 2008 !Addition of O2 reaction ph#.C4H7O#4+O2=>.OOph#C4H7O#4 3.0E19 -2.5 0.0 !Butane mechanism ph#.C4H7O#5+O2=>.OOph#C4H7O#5 3.0E19 -2.5 0.0 !Butane mechanism .OOph#C4H7O#4=>ph#.C4H7O#4+O2 5.0E22 -2.5 40.0E3 !Butane mechanism .OOph#C4H7O#5=>ph#.C4H7O#5+O2 5.0E22 -2.5 40.0E3 !Butane mechanism !Isomerization RO2=QOOH cyclic ether .OOph#C4H7O#4=>ph#.C4H6O#4OOH 8.0E13 0.0 25.5E3 !Butane mechanism .OOph#C4H7O#5=>ph#.C4H6O#5OOH 8.0E13 0.0 25.5E3 !Butane mechanism ph#.C4H6O#4OOH=>.OOph#C4H7O#4 4.8E12 0.0 19.0E3 !Butane mechanism ph#.C4H6O#5OOH=>.OOph#C4H7O#5 4.8E12 0.0 19.0E3 !Butane mechanism !Addition of O2 on cycle-peroxy radicals ph#.C4H6O#4OOH+O2=>ph#.OOC4H6O#4OOH 3.0E19 -2.5 0.0 !Butane mechanism ph#.C4H6O#5OOH+O2=>ph#.OOC4H6O#5OOH 3.0E19 -2.5 0.0 !Butane mechanism ph#.OOC4H6O#4OOH=>ph#.C4H6O#4OOH+O2 5.0E22 -2.5 40.0E3 !Butane mechanism ph#.OOC4H6O#5OOH=>ph#.C4H6O#5OOH+O2 5.0E22 -2.5 40.0E3 !Butane mechanism !Formation of cycle-ether ketohtdroperoxides ph#.OOC4H6O#4OOH=>R2OH+ph#C3H5O#4COOOH 1.0E9 0.0 7.5E3 !Butane mechanism ph#.OOC4H6O#5OOH=>R2OH+ph#C3H5O#5COOOH 1.0E9 0.0 7.5E3 !Butane mechanism !Decomposition of cycle-ether ketohydroperoxides ph#C3H5O#4COOOH=>R2OH+CO2+R5CHO+styrene 1.5E16 0.0 43.0E3 !Biet 2008 ph#C3H5O#5COOOH=>R2OH+CO2+R5CHO+styrene 1.5E16 0.0 43.0E3 !Biet 2008 !Olefine reaction - roro !Addition of H atom and CH3 on olefines ! deja en haut !styrene+R1H=>C8H9#-1 1.32E13 0.0 1.56E3 !Biet 2008 ! Duplicate !styrene+R1H=>C8H9#-1 1.32E13 0.0 3.26E3 !Biet 2008 ! Duplicate ph#C3H5Z+R1H=>ph#C3H6-1 1.32E13 0.0 1.56E3 !Biet 2008 DUPLICATE ph#C3H5Z+R1H=>ph#C3H6-1 1.32E13 0.0 3.26E3 !Biet 2008 DUPLICATE ph#C4H7-1+R1H=>ph#C4H8-1 1.32E13 0.0 1.56E3 !Biet 2008 DUPLICATE ph#C4H7-1+R1H=>ph#C4H8-1 1.32E13 0.0 3.26E3 !Biet 2008 DUPLICATE ph#C4H7-2+R1H=>ph#C4H8-2 1.32E13 0.0 1.56E3 !Biet 2008 DUPLICATE ph#C4H7-2+R1H=>ph#C4H8-2 1.32E13 0.0 3.26E3 !Biet 2008 DUPLICATE ph#C4H7-3+R1H=>ph#C4H8-3 1.32E13 0.0 1.56E3 !Biet 2008 DUPLICATE ph#C4H7-3+R1H=>ph#C4H8-3 1.32E13 0.0 3.26E3 !Biet 2008 DUPLICATE styrene+R4CH3=>C3H6Y+C6H5# 9.6E10 0.0 8.0E3 !Biet 2008 !ph#C4H7-1+R4CH3=>C3H6Y+C8H9#-1 9.6E10 0.0 8.0E3 !Biet 2008 !Included in high T mechanism !ph#C4H7-2+R4CH3=>C3H6Y+C8H9#-1 9.6E10 0.0 8.0E3 !Biet 2008 !Included in high T mechanism !ph#C4H7-3+R4CH3=>C3H6Y+C8H9#-1 9.6E10 0.0 8.0E3 !Biet 2008 !Included in high T mechanism !Addition of OH on olefine !styrene+R2OH=>HCHO+benzyl 1.4E12 0.0 -1.04E3 !Biet 2008 !Included in high T mechanism !styrene+R2OH=>R4CH3+ph#CHO 1.4E12 0.0 -1.04E3 !Biet 2008 !Included in high T mechanism !ph#C3H5Z+R2OH=>HCHO+C8H9#-1 1.4E12 0.0 -1.04E3 !Biet 2008 !Included in high T mechanism ph#C3H5Z+R2OH=>R4CH3+ph#CH2CHO 1.4E12 0.0 -1.04E3 !Biet 2008 !ph#C4H7-1+R2OH=>HCHO+ph#C3H6-1 1.4E12 0.0 -1.04E3 !Biet 2008 !Included in high T mechanism !ph#C4H7-1+R2OH=>R4CH3+ph#C2H4CHO 1.4E12 0.0 -1.04E3 !Biet 2008 !Included in high T mechanism !ph#C4H7-2+R2OH=>HCHO+ph#C3H6-1 1.4E12 0.0 -1.04E3 !Biet 2008 !Included in high T mechanism !ph#C4H7-2+R2OH=>R4CH3+ph#C2H4CHO 1.4E12 0.0 -1.04E3 !Biet 2008 !Included in high T mechanism !ph#C4H7-3+R2OH=>HCHO+ph#C3H6-1 1.4E12 0.0 -1.04E3 !Biet 2008 !Included in high T mechanism !ph#C4H7-3+R2OH=>R4CH3+ph#C2H4CHO 1.4E12 0.0 -1.04E3 !Biet 2008 !Included in high T mechanism !Addition of O atom styrene+B1O=>CH2COZ+R1H+C6H5# 6.0E4 2.56 -1.13E3 !Biet 2008 ph#C3H5Z+B1O=>CH2COZ+R1H+benzyl 6.0E4 2.56 -1.13E3 !Biet 2008 ph#C4H7-1+B1O=>CH2COZ+R1H+C8H9#-1 6.0E4 2.56 -1.13E3 !Biet 2008 ph#C4H7-2+B1O=>CH2COZ+R1H+C8H9#-1 6.0E4 2.56 -1.13E3 !Biet 2008 ph#C4H7-3+B1O=>CH2COZ+R1H+C8H9#-1 6.0E4 2.56 -1.13E3 !Biet 2008 !retro-ene reactions !C5, C6 species are neglected. !Addition of OOH on olefines styrene+R3OOH=>R2OH+ph#C2H3O#3 1.0E12 0.0 14.2E3 !Biet 2008 ph#C3H5Z+R3OOH=>R2OH+ph#C3H5O#3 1.0E12 0.0 14.2E3 !Biet 2008 ph#C4H7-1+R3OOH=>R2OH+ph#C4H7O#3 1.0E12 0.0 14.2E3 !Biet 2008 ph#C4H7-2+R3OOH=>R2OH+ph#C4H7O#3 1.0E12 0.0 14.2E3 !Biet 2008 ph#C4H7-3+R3OOH=>R2OH+ph#C4H7O#3 1.0E12 0.0 14.2E3 !Biet 2008 !Olefine to dien !C5 C6 species are neglected ph#C4H7-1+R1H=>H2+C4H6Z2+C6H5# 5.4E4 2.5 -1.9E3 ph#C4H7-2+R1H=>H2+C4H6Z2+C6H5# 5.4E4 2.5 -1.9E3 ph#C4H7-1+R2OH=>H2O+C4H6Z2+C6H5# 3.0E6 2.0 -1.52E3 ph#C4H7-2+R2OH=>H2O+C4H6Z2+C6H5# 3.0E6 2.0 -1.52E3 ph#C4H7-1+R3OOH=>H2O2+C4H6Z2+C6H5# 6.4E3 2.6 12.4E3 ph#C4H7-2+R3OOH=>H2O2+C4H6Z2+C6H5# 6.4E3 2.6 12.4E3 ph#C4H7-1+R4CH3=>CH4+C4H6Z2+C6H5# 1.0E11 0.0 7.3E3 ph#C4H7-2+R4CH3=>CH4+C4H6Z2+C6H5# 1.0E11 0.0 7.3E3 ph#C4H7-1+R8CH3OO=>CH3OOH+C4H6Z2+C6H5# 1.0E12 0.0 14.55E3 ph#C4H7-2+R8CH3OO=>CH3OOH+C4H6Z2+C6H5# 1.0E12 0.0 14.55E3 ph#C4H7-1+R11C2H5=>C2H6+C4H6Z2+C6H5# 4.4 3.5 4.14E3 ph#C4H7-2+R11C2H5=>C2H6+C4H6Z2+C6H5# 4.4 3.5 4.14E3 !Methathesis with YH !H, OH, OOH, CH3 have already been included in high temp mechanism ph#C4H7-1+R8CH3OO=>ph#C4H6X+CH3OOH 1.0E12 0.0 14.55E3 !Butane mechanism ph#C4H7-1+R8CH3OO=>ph#C4H6X(1-3)+CH3OOH 1.0E12 0.0 14.55E3 !Butane mechanism ph#C4H7-2+R8CH3OO=>CH3OOH+ph#C4H6X(1-3) 2.0E12 0.0 17.05E3 !Butane mechanism ph#C4H7-2+R8CH3OO=>CH3OOH+ph#C4H6Y(2-4) 1.0E12 0.0 14.55E3 !Butane mechanism ph#C4H7-3+R8CH3OO=>CH3OOH+ph#C4H6Y(2-4) 1.0E12 0.0 14.55E3 !Butane mechanism ph#C4H7-3+R8CH3OO=>CH3OOH+ph#C4H6-1 6.0E12 0.0 20.0E3 !Butane mechanism ph#C3H5Z+R8CH3OO=>ph#C3H4Y+CH3OOH 1.0E12 0.0 14.55E3 !Butane mechanism ph#C4H7-1+R11C2H5=>ph#C4H6X+C2H6 2.0E11 0.0 11.0E3 !Butane mechanism ph#C4H7-1+R11C2H5=>ph#C4H6X(1-3)+C2H6 2.0E11 0.0 11.0E3 !Butane mechanism ph#C4H7-2+R11C2H5=>C2H6+ph#C4H6X(1-3) 3.0E11 0.0 13.5E3 !Butane mechanism ph#C4H7-2+R11C2H5=>C2H6+ph#C4H6Y(2-4) 2.0E11 0.0 11.0E3 !Butane mechanism ph#C4H7-3+R11C2H5=>C2H6+ph#C4H6Y(2-4) 2.0E11 0.0 11.0E3 !Butane mechanism ph#C4H7-3+R11C2H5=>C2H6+ph#C4H6-1 2.32 3.5 6.64E3 !Butane mechanism ph#C3H5Z+R11C2H5=>ph#C3H4Y+C2H6 2.0E11 0.0 11.0E3 !Butane mechanism !Addition of .Y on YH neglected !ph#C4H6X+ph#C4H7-1=>ph#C6H11Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C4H6X+ph#C4H7-2=>ph#C6H11Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C4H6X+ph#C4H7-3=>ph#C6H11Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C4H6X+ph#C3H5Z=>ph#C5H9Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C4H6X(1-3)+ph#C4H7-1=>ph#C6H11Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C4H6X(1-3)+ph#C4H7-2=>ph#C6H11Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C4H6X(1-3)+ph#C4H7-3=>ph#C6H11Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C4H6X(1-3)+ph#C3H5Z=>ph#C5H9Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C4H6Y(2-4)+ph#C4H7-1=>ph#C6H11Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C4H6Y(2-4)+ph#C4H7-2=>ph#C6H11Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C4H6Y(2-4)+ph#C4H7-3=>ph#C6H11Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C4H6Y(2-4)+ph#C3H5Z=>ph#C5H9Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C4H6-1+ph#C4H7-1=>ph#C6H11Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C4H6-1+ph#C4H7-2=>ph#C6H11Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C4H6-1+ph#C4H7-3=>ph#C6H11Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C4H6-1+ph#C3H5Z=>ph#C5H9Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C3H4Y+ph#C4H7-1=>ph#C5H9Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C3H4Y+ph#C4H7-2=>ph#C5H9Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C3H4Y+ph#C4H7-3=>ph#C5H9Z+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !ph#C3H4Y+ph#C3H5Z=>ph#C4H7-1+C6H5C2H2 6.0E9 0.0 11.4E3 !Butane mechanism !Alkohol reactions ph#C4H8XOH+R1H=>H2+R2OH+ph#C4H7-1 2.9E7 2.0 7.7E3 ph#C4H8XOH+R1H=>H2+R2OH+ph#C4H7-2 1.8E7 2.0 5.0E3 ph#C4H8XOH+R1H=>H2+R2OH+ph#C4H7-3 2.7E4 2.5 -1.9E3 ph#C4H8XOH+R1H=>H2+HCHO+ph#C3H6-1 9.5E6 2.0 7.7E3 ph#C4H8XOH+R2OH=>H2O+R2OH+ph#C4H7-1 2.7E6 2.0 0.45E3 ph#C4H8XOH+R2OH=>H2O+R2OH+ph#C4H7-2 5.2E6 2.0 -0.77E3 ph#C4H8XOH+R2OH=>H2O+R2OH+ph#C4H7-3 1.5E6 2.0 -1.52E3 ph#C4H8XOH+R2OH=>H2O+HCHO+ph#C3H6-1 8.9E5 2.0 0.45E3 ph#C4H8XOH+R3OOH=>H2O2+R2OH+ph#C4H7-1 6.0E11 0.0 17.0E3 ph#C4H8XOH+R3OOH=>H2O2+R2OH+ph#C4H7-2 8.0E11 0.0 15.5E3 ph#C4H8XOH+R3OOH=>H2O2+R2OH+ph#C4H7-3 3.2E3 2.6 12.4E3 ph#C4H8XOH+R3OOH=>H2O2+HCHO+ph#C3H6-1 2.0E11 0.0 17.0E3 ph#C4H8XOH+R4CH3=>CH4+R2OH+ph#C4H7-1 3.0E-1 4.0 8.2E3 ph#C4H8XOH+R4CH3=>CH4+R2OH+ph#C4H7-2 4.0E11 0.0 9.6E3 ph#C4H8XOH+R4CH3=>CH4+R2OH+ph#C4H7-3 5.0E10 0.0 7.3E3 ph#C4H8XOH+R4CH3=>CH4+HCHO+ph#C3H6-1 1.0E-1 4.0 8.2E3 ph#C4H8XOH+R8CH3OO=>CH3OOH+R2OH+ph#C4H7-1 6.0E12 0.0 20.0E3 ph#C4H8XOH+R8CH3OO=>CH3OOH+R2OH+ph#C4H7-2 6.0E12 0.0 17.5E3 ph#C4H8XOH+R8CH3OO=>CH3OOH+R2OH+ph#C4H7-3 5.0E11 0.0 14.55E3 ph#C4H8XOH+R8CH3OO=>CH3OOH+HCHO+ph#C3H6-1 2.0E12 0.0 20.0E3 ph#C4H8XOH+R11C2H5=>C2H6+R2OH+ph#C4H7-1 3.0E11 0.0 13.5E3 ph#C4H8XOH+R11C2H5=>C2H6+R2OH+ph#C4H7-2 4.0E11 0.0 11.0E3 ph#C4H8XOH+R11C2H5=>C2H6+R2OH+ph#C4H7-3 2.2 3.5 4.14E3 ph#C4H8XOH+R11C2H5=>C2H6+HCHO+ph#C3H6-1 1.0E11 0.0 13.5E3 ph#C4H8XOH+B1O=>R2OH+R2OH+ph#C4H7-1 5.1E13 0.0 7.85E3 ph#C4H8XOH+B1O=>R2OH+R2OH+ph#C4H7-2 5.2E13 0.0 5.2E3 ph#C4H8XOH+B1O=>R2OH+R2OH+ph#C4H7-3 4.4E10 0.0 3.25E3 !Aldehyde Methathesis !C6H5CHO+R1H=>H2+C6H5CO 4.0E13 0.0 4.2E3 !Butane mechanism !Already included in high T mechanism !C6H5CHO+R2OH=>H2+C6H5CO 4.2E12 0.0 0.5E3 !Butane mechanism !Already included in high T mechanism !C6H5CHO+R3OOH=>H2+C6H5CO 1.0E12 0.0 10.0E3 !Butane mechanism !Already included in high T mechanism !C6H5CHO+R4CH3=>CH4+C6H5CO 2.0E-6 0.0 2.5E3 !Butane mechanism !Already included in high T mechanism !C6H5CHO+R11C2H5=>C2H6+C6H5CO 1.3E12 0.0 8.5E3 !Butane mechanism !Already included in high T mechanism ph#C2H4CHO+R1H=>H2+ph#C2H4CO 4.0E13 0.0 4.2E3 !Butane mechanism ph#C2H4CHO+R2OH=>H2O+ph#C2H4CO 4.2E12 0.0 0.5E3 !Butane mechanism ph#C2H4CHO+R3OOH=>H2O2+ph#C2H4CO 1.0E12 0.0 10.0E3 !Butane mechanism ph#C2H4CHO+R4CH3=>CH4+ph#C2H4CO 2.0E-6 0.0 2.5E3 !Butane mechanism ph#C2H4CHO+R11C2H5=>C2H6+ph#C2H4CO 1.3E12 0.0 8.5E3 !Butane mechanism ph#CH2CHO+R1H=>H2+ph#CH2CO 4.0E13 0.0 4.2E3 !Butane mechanism ph#CH2CHO+R2OH=>H2O+ph#CH2CO 4.2E12 0.0 0.5E3 !Butane mechanism ph#CH2CHO+R3OOH=>H2O2+ph#CH2CO 1.0E12 0.0 10.0E3 !Butane mechanism ph#CH2CHO+R4CH3=>CH4+ph#CH2CO 2.0E-6 0.0 2.5E3 !Butane mechanism ph#CH2CHO+R11C2H5=>C2H6+ph#CH2CO 1.3E12 0.0 8.5E3 !Butane mechanism ph#C3H6CHO+R1H=>H2+ph#C3H6CO 4.0E13 0.0 4.2E3 !Butane mechanism ph#C3H6CHO+R2OH=>H2O+ph#C3H6CO 4.2E12 0.0 0.5E3 !Butane mechanism ph#C3H6CHO+R3OOH=>H2O2+ph#C3H6CO 1.0E12 0.0 10.0E3 !Butane mechanism ph#C3H6CHO+R4CH3=>CH4+ph#C3H6CO 2.0E-6 5.6 2.5E3 !Butane mechanism ph#C3H6CHO+R11C2H5=>C2H6+ph#C3H6CO 1.3E12 0.0 8.5E3 !Butame mechanism ph#C4H8CHO+R1H=>H2+ph#C4H8CO 4.0E13 0.0 4.2E3 !Butane mechanism ph#C4H8CHO+R2OH=>H2O+ph#C4H8CO 4.2E12 0.0 0.5E3 !Butane mechanism ph#C4H8CHO+R3OOH=>H2O2+ph#C4H8CO 1.0E12 0.0 10.0E3 !Butane mechanism ph#C4H8CHO+R4CH3=>CH4+ph#C4H8CO 2.0E-6 0.0 2.5E3 !Butane mechanism ph#C4H8CHO+R11C2H5=>C2H6+ph#C4H8CO 1.3E12 0.0 8.5E3 !Butane mechanism ph#C4H6CHO+R1H=>H2+CH2COZ+ph#C3H4Y 4.0E13 0.0 4.2E3 !Butane mechanism ph#C4H6CHO+R2OH=>H2O+CH2COZ+ph#C3H4Y 4.0E12 0.0 0.5E3 !Butane mechanism ph#C4H6CHO+R3OOH=>H2O2+CH2COZ+ph#C3H4Y 1.0E12 0.0 10.0E3 !Butane mechanism ph#C4H6CHO+R4CH3=>CH4+CH2COZ+ph#C3H4Y 2.0E-6 0.0 2.5E3 !Butane mechanism ph#C4H6CHO+R11C2H5=>C2H6+CH2COZ+ph#C3H4Y 1.3E12 0.0 8.5E3 !Butane mechanism ph#C3H4CHO+R1H=>H2+CH2COZ+C6H5C2H2 4.0E13 0.0 4.2E3 !Butane mechanism ph#C3H4CHO+R2OH=>H2O+CH2COZ+C6H5C2H2 4.0E12 0.0 0.5E3 !Butane mechanism ph#C3H4CHO+R3OOH=>H2O2+CH2COZ+C6H5C2H2 1.0E12 0.0 10.0E3 !Butane mechanism ph#C3H4CHO+R4CH3=>CH4+CH2COZ+C6H5C2H2 2.0E-6 0.0 2.5E3 !Butane mechanism ph#C3H4CHO+R11C2H5=>C2H6+CH2COZ+C6H5C2H2 1.3E12 0.0 8.5E3 !Butane mechanism !Keto radical decomposition !C6H5CO=>B2CO+C6H5# 1.8E4 0.0 15.6E3 !Biet 2008 ph#C2H4CO=>B2CO+C8H9#-1 1.8E4 0.0 15.6E3 !Biet 2008 ph#CH2CO=>B2CO+benzyl 1.8E4 0.0 15.6E3 !Biet 2008 ph#C3H6CO=>ph#C3H6-1+B2CO 1.8E4 0.0 15.6E3 !Biet 2008 ph#C4H8CO=>B2CO+ph#C4H8-1 1.8E4 0.0 15.6E3 !Biet 2008 !Keto radicals addition to O2 !C6H5CO+O2=>C6H5CO3 3.0E19 -2.5 0.0 !Butane mechanism ph#C2H4CO+O2=>ph#C2H4CO3 3.0E19 -2.5 0.0 !Butane mechanism !ph#CH2CO+O2=>ph#CH2CO3 3.0E19 -2.5 0.0 !Butane mechanism ph#C3H6CO+O2=>ph#C3H6CO3 3.0E19 -2.5 0.0 !Butane mechanism ph#C4H8CO+O2=>ph#C4H8CO3 3.0E19 -2.5 0.0 !Butane mechanism !Peroxide radical decomposition !C6H5CO3=>???????? 4.5E11 0.0 25.0 !Butane mechanism, Products ??? ph#C2H4CO3=>R2OH+CO2+styrene 4.5E11 0.0 25.0 !Butane mechanism !ph#CH2CO3=>???????? 4.5E11 0.0 25.0 !Butane mechanism, Products ??? ph#C3H6CO3=>R2OH+CO2+ph#C3H5Z 4.5E11 0.0 25.0 !Butane mechanism ph#C4H8CO3=>R2OH+CO2+ph#C4H7-1 4.5E11 0.0 25.0 !Butane mechanism !Ketones reaction ph#C3H7CO+R1H=>H2+CH2COZ+C8H9#-1 2.9E7 2.0 7.7E3 Duplicate ph#C3H7CO+R1H=>H2+CH2COZ+C8H9#-1 1.8E7 2.0 5.0E3 Duplicate ph#C3H7CO+R2OH=>H2O+CH2COZ+C8H9#-1 2.7E6 2.0 0.45E3 Duplicate ph#C3H7CO+R2OH=>H2O+CH2COZ+C8H9#-1 5.2E6 2.0 -0.77E3 Duplicate ph#C3H7CO+R3OOH=>H2O2+CH2COZ+C8H9#-1 6.0E11 0.0 17.0E3 Duplicate ph#C3H7CO+R3OOH=>H2O2+CH2COZ+C8H9#-1 8.0E11 0.0 15.5E3 Duplicate ph#C3H7CO+R4CH3=>CH4+CH2COZ+C8H9#-1 3.0E-1 4.0 8.2E3 Duplicate ph#C3H7CO+R4CH3=>CH4+CH2COZ+C8H9#-1 4.0E11 0.0 9.6E3 Duplicate ph#C3H7CO+R8CH3OO=>CH3OOH+CH2COZ+C8H9#-1 6.0E12 0.0 20.0E3 Duplicate ph#C3H7CO+R8CH3OO=>CH3OOH+CH2COZ+C8H9#-1 6.0E12 0.0 17.5E3 Duplicate ph#C3H7CO+R11C2H5=>C2H6+CH2COZ+C8H9#-1 3.0E11 0.0 13.5E3 Duplicate ph#C3H7CO+R11C2H5=>C2H6+CH2COZ+C8H9#-1 4.0E11 0.0 11.0E3 Duplicate !Alkohol ene to diens ! rate constant ??? ph#C4H6XOH+R1H=>H2+HCHO+ph#C3H4Y 5.4E4 2.5 -1.9E3 !Butane mechanism ph#C4H6XOH+R2OH=>H2O+HCHO+ph#C3H4Y 3.0E6 2.0 -1.52E3 !Butane mechanism ph#C4H6XOH+R3OOH=>H2O2+HCHO+ph#C3H4Y 6.4E3 2.6 12.4E3 !Butane mechanism ph#C4H6XOH+R4CH3=>CH4+HCHO+ph#C3H4Y 1.0E11 0.0 7.3E3 !Butane mechanism ph#C4H6XOH+R8CH3OO=>CH3OOH+HCHO+ph#C3H4Y 1.0E12 0.0 14.55E3 !Butane mechanism ph#C4H6XOH+R11C2H5=>C2H6+HCHO+ph#C3H4Y 1.5 3.5 4.14E3 !Butane mechanism ph#C3H4YOH+R1H=>H2+HCHO+C6H5C2H2 5.4E4 2.5 -1.9E3 !Butane mechanism ph#C3H4YOH+R2OH=>H2O+HCHO+C6H5C2H2 3.0E6 2.0 -1.52E3 !Butane mechanism ph#C3H4YOH+R3OOH=>H2O2+HCHO+C6H5C2H2 6.4E3 2.6 12.4E3 !Butane mechanism ph#C3H4YOH+R4CH3=>CH4+HCHO+C6H5C2H2 1.0E11 0.0 7.3E3 !Butane mechanism ph#C3H4YOH+R8CH3OO=>CH3OOH+HCHO+C6H5C2H2 1.0E12 0.0 14.55E3 !Butane mechanism ph#C3H4YOH+R11C2H5=>C2H6+HCHO+C6H5C2H2 1.5 3.5 4.14E3 !Butane mechanism !Addition on dienes !.Y termination !ph#C4H6X+R1H=>ph#C4H7-1 1.0E13 0.0 0.0 !Butane mechanism included in high T mechanism ph#C4H6X+R2OH=>ph#C4H6XOH 1.0E13 0.0 0.0 !Butane mechanism ph#C4H6X+R3OOH=>ph#C4H6XOOH 5.0E12 0.0 0.0 !Butane mechanism !ph#C4H6X(1-3)+R1H=>ph#C4H7-1 1.0E13 0.0 0.0 !Butane mechanism included in high T mechanism ph#C4H6X(1-3)+R2OH=>ph#C4H6XOH 1.0E13 0.0 0.0 !Butane mechanism ph#C4H6X(1-3)+R3OOH=>ph#C4H6X(1-3)OOH 5.0E12 0.0 0.0 !Butane mechanism !ph#C4H6Y(2-4)+R1H=>ph#C4H7-1 1.0E13 0.0 0.0 !Butane mechanism included in high T mechanism ph#C4H6Y(2-4)+R2OH=>ph#C4H6XOH 1.0E13 0.0 0.0 !Butane mechanism ph#C4H6Y(2-4)+R3OOH=>ph#C4H6Y(2-4)OOH 5.0E12 0.0 0.0 !Butane mechanism !ph#C4H6-1+R1H=>ph#C4H7-1 1.0E13 0.0 0.0 !Butane mechanism included in high T mechanism ph#C4H6-1+R2OH=>ph#C4H6XOH 1.0E13 0.0 0.0 !Butane mechanism ph#C4H6-1+R3OOH=>ph#C4H6-1OOH 5.0E12 0.0 0.0 !Butane mechanism !ph#C3H4Y+R1H=>ph#C3H5Z 1.0E13 0.0 0.0 !Butane mechanism included in high T mechanism ph#C3H4Y+R2OH=>ph#C3H4YOH 1.0E13 0.0 0.0 !Butane mechanism included in high T mechanism ph#C3H4Y+R3OOH=>ph#C3H4OOH 5.0E12 0.0 0.0 !Butane mechanism included in high T mechanism !*****************************! !Olefine Low Temperature Oxidation !*****************************! !O2 Addition ph#C4H6X+O2=ph#C4H6XOO 1.2E10 0.0 -2.3E3 !Touchers ph#C4H6X(1-3)+O2=ph#C4H6X(1-3)OO 1.1E19 -2.5 0.0 !Buda ph#C4H6Y(2-4)+O2=ph#C4H6Y(2-4)OO 9.5E18 -2.5 0.0 !Buda ph#C4H6-1+O2=ph#C4H6-1OO 9.0E18 -2.5 0.0 !Buda !Isomerization ph#C4H6XOO=ph#C4H5XOOH-3 3.3E9 1.0 32.5E3 !KINGAS ph#C4H6X(1-3)OO=ph#C4H5XOOHX 3.3E9 1.0 30.0E3 !KINGAS ph#C4H6Y(2-4)OO=ph#C4H5YOOH1 3.3E9 1.0 35.5E3 !KINGAS ph#C4H6-1OO=ph#C4H5-1OOH-2 3.3E9 1.0 32.5E3 !KINGAS !Second O2 addition ph#C4H5XOOH-3+O2=ph#C4H5XOOH-3OO 3.0E18 -2.5 0.0 !Buda ph#C4H5XOOHX+O2=ph#C4H5XOOHXOO 1.2E10 0.0 -2.3E3 !Touchers ph#C4H5YOOH1+O2=ph#C4H5YOOH-1OO 1.5E18 -2.5 0.0 !Buda ph#C4H5-1OOH-2+O2=ph#C4H5-1OOH-2OO 1.1E19 -2.5 0.0 !Buda !O2QOOH decomposition ph#C4H5XOOH-3OO=>R2OH+ph#C3H4COOOH 1.7E9 1.0 27.5E3 !KINGAS ph#C4H5XOOHXOO=>R2OH+ph#C3H4COOOH 1.7E9 1.0 29.5E3 !KINGAS ph#C4H5YOOH-1OO=>R2OH+ph#C3H4COOOH 1.7E9 1.0 29.5E3 !KINGAS ph#C4H5-1OOH-2OO=>R2OH+ph#C3H4COOOH 1.7E9 1.0 32.5E3 !KINGAS !QOOH decomposition ph#C4H5XOOH-3=ph#C4H5+R3OOH 8.5E12 0.0 26.0E3 !Glaude 1999 ph#C4H5XOOHX=ph#C4H5+R3OOH 8.5E12 0.0 26.0E3 !Glaude 1999 ph#C4H5YOOH1=ph#C4H5+R3OOH 8.5E12 0.0 26.0E3 !Glaude 1999 ph#C4H5-1OOH-2=ph#C4H5+R3OOH 8.5E12 0.0 26.0E3 !Glaude 1999 !Combination reaction !ph#C3H4Y+R3OOH=ph#C3H4YOOH 5.0E12 0.0 0.0 !Included !ph#C4H6X(1-3)+R3OOH=ph#C4H6X(1-3)OOH 5.0E12 0.0 0.0 !ph#C4H6Y(2-4)+R3OOH=ph#C4H6Y(2-4)OOH 5.0E12 0.0 0.0 !Disproportionation ph#C4H6XOO+R3OOH=ph#C4H6XOOH+O2 2.0E11 0.0 -1.3E3 ph#C4H6X(1-3)OO+R3OOH=ph#C4H6X(1-3)OOH+O2 2.0E11 0.0 -1.3E3 ph#C4H6Y(2-4)OO+R3OOH=ph#C4H6Y(2-4)OOH+O2 2.0E11 0.0 -1.3E3 ph#C4H6-1OO+R3OOH=ph#C4H6-1OOH+O2 2.0E11 0.0 -1.3E3 !Ketohydroperoxide decomposition ph#C3H4COOOH=>R2OH+B2CO+HCHO+C6H5C2H2 1.5E16 0.0 43.0E3 !Biet2008 !*************************! !C8H9# termination reaction !*************************! C8H9#+R3OOH=C8H9#OOH 5.0E12 0.0 0.0 C8H9#OOH=>R2OH+R4CH3+C6H5CHO 1.5E16 0.0 43.0E3 !Biet2008 !*****************************************************************************************! !C3H6Y Low Temperature Oxidation !B.Heyberger et al, Comb and Flame, 126, 1780-1802, (2001) and EXGAS !*****************************************************************************************! !O2 addition C3H5Y+O2=C3H5YOO 1.2E10 0.0 -2.3E3 !Touchers !Isomerization C3H5YOO=C3H4YOOH-2 1.7E9 1.0 40.1E3 !Exgas09 is originally not included. C3H5YOO=C3H4YOOH-1 3.3E9 1.0 37.4E3 !Exgas09 is originally not included. !Second O2 addition C3H4YOOH-2+O2=>C3H4YOOH-2OO 2.2E19 -2.5 0.0 !Exgas09 is originally not included. C3H4YOOH-2OO=>C3H4YOOH-2+O2 5.4E21 -2.5 0.0 !Exgas09 is originally not included. C3H4YOOH-1+O2=>C3H4YOOH-1OO 2.2E19 -2.5 0.0 !Exgas09 is originally not included. C3H4YOOH-1OO=>C3H4YOOH-1+O2 5.4E21 -2.5 0.0 !Exgas09 is originally not included. !Decomposition of O2QOOH C3H4YOOH-2OO=>R2OH+C2H3COOOH 5.8E8 1.0 42.6E3 !Exgas09 is originally not included. Duplicate C3H4YOOH-2OO=>R2OH+C2H3COOOH 3.3E9 1.0 29.6E3 !Exgas09 is originally not included. Duplicate C3H4YOOH-1OO=>R2OH+C2H3COOOH 2.9E8 1.0 40.1E3 !Exgas09 is originally not included. Duplicate C3H4YOOH-1OO=>R2OH+C2H3COOOH 3.3E9 1.0 24.4E3 !Exgas09 is originally not included. Duplicate !Beta scission decomposition of QOOH C3H4YOOH-2=>R3OOH+aC3H4 7.9E12 0.0 26.0E3 !Exgas09 is originally not included. C3H4YOOH-1=>R2OH+C2H2+HCHO 2.0E13 0.0 38.0E3 !Exgas09 is originally not included. !Methathesis C3H6Y+C3H5YOO=C3H5OOH+C3H5Y 2.0E12 0.0 17.0E3 !Disproportionation C3H5YOO+R3OOH=C2H5COOH+O2 2.0E11 0.0 -1.3E3 !Glaude1999 !Ketohydroperoxide decomposition C2H3COOOH=>R2OH+B2CO+R13CH2CHO 1.5E16 0.0 43.0E3 !Exgas09 is originally not included. !Direct isomerization - decomposition of RO2 C3H5YOO=>HCHO+R13CH2CHO 1.7E9 1.0 26.0E3 !Addition of OH to C3H6Y C3H6Y+R2OH=C3H6OH-2 1.4E12 0.0 -1.04E3 C3H6Y+R2OH=C3H6OH-1 1.4E12 0.0 -1.04E3 !O2 addition C3H6OH-2+O2=C3H6OH-2OO 1.7E19 -2.5 0.0 !Exgas09 !2.2E19 -2.5 0.0 !Combustion and Flame 2001, Heyberger C3H6OH-1+O2=C3H6OH-1OO 1.5E18 -2.5 0.0 !Exgas09 ! 2.2E19 -2.5 0.0 !Combustion and Flame 2001, Heyberger !Isomerization C3H6OH-2OO=C3H5OH-2OOH3 5.1E9 1.0 35.5E3 C3H6OH-2OO=C3H5OH-2OOH1 3.3E9 1.0 30.5E3 !Exgas09 !3.3E9 1.0 32.5E3 !Combustion and Flame 2001, Heyberger C3H6OH-2OO=>CH3CHO+HCHO+R2OH 2.9E8 1.0 27.1E3 C3H6OH-1OO=C3H5OH-1OOH2 1.7E9 1.0 29.5E3 !Exgas09 !1.7E9 1.0 29.5E3 !Combustion and Flame 2001, Heyberger C3H6OH-1OO=C3H5OH-1OOH3 8.6E8 1.0 28.5E3 !Exgas09 !8.5E8 1.0 28.5E3 !Combustion and Flame 2001, Heyberger C3H6OH-1OO=>CH3CHO+HCHO+R2OH 2.9E8 1.0 27.1E3 !Second O2 addition C3H5OH-2OOH3+O2=C3H5OH-2OOH3OO 1.5E18 -2.5 0.0 !Exgas09 !2.2E19 -2.5 0.0 !Combustion and Flame 2001, Heyberger C3H5OH-2OOH1+O2=C3H5OH-2OOH1OO 3.0E18 -2.5 0.0 !Exgas09 !2.2E19 -2.5 0.0 !Combustion and Flame 2001, Heyberger C3H5OH-1OOH2+O2=C3H5OH-1OOH2OO 1.9E19 -2.5 0.0 !Exgas09`!2.2E19 -2.5 0.0 !Combustion and Flame 2001, Heyberger C3H5OH-1OOH3+O2=C3H5OH-1OOH3OO 1.5E18 -2.5 0.0 !Exgas09 !2.2E19 -2.5 0.0 !Combustion and Flame 2001, Heyberger !Decomposition of O2QOOH C3H5OH-2OOH3OO=>R2OH+C2H4OHCOOOH 1.7E9 1.0 27.5E3 !Exgas09 !1.7E9 1.0 29.5E3 !Combustion and Flame 2001, Heyberger Duplicate C3H5OH-2OOH3OO=>R2OH+C2H4OHCOOOH 5.7E8 1.0 23.5E3 !Exgas09 !5.8E8 1.0 25.5E3 !Combustion and Flame 2001, Heyberger Duplicate C3H5OH-2OOH3OO=>R2OH+C2H4OHCOOOH 4.9E7 1.0 23.6E3 !Exgas09 - roda !4.9E7 1.0 23.6E3 !Combustion and Flame 2001, Heyberger Duplicate C3H5OH-2OOH1OO=>R2OH+C2H4OHCOOOH 1.7E9 1.0 34.1E3 !Exgas09 - roda !1.7E9 1.0 34.1E3 !Combustion and Flame 2001, Heyberger Duplicate C3H5OH-2OOH1OO=>R2OH+C2H4OHCOOOH 1.7E9 1.0 27.5E3 !Exgas09 !1.7E9 1.0 29.5E3 !Combustion and Flame 2001, Heyberger Duplicate C3H5OH-2OOH1OO=>R2OH+C2H4OHCOOOH 8.6E8 1.0 28.5E3 !Exgas09 !8.5E8 1.0 28.5E3 !Combustion and Flame 2001, Heyberger Duplicate C3H5OH-1OOH2OO=>R2OH+C2H4OHCOOOH 1.7E9 1.0 34.1E3 !Exgas09 - roda !1.7E9 1.0 34.1E3 !Combustion and Flame 2001, Heyberger Duplicate C3H5OH-1OOH2OO=>R2OH+C2H4OHCOOOH 5.0E9 1.0 35.5E3 Duplicate C3H5OH-1OOH2OO=>R2OH+C2H4OHCOOOH 3.3E9 1.0 30.5E3 !Exgas09 !3.3E9 1.0 32.5E3 !Combustion and Flame 2001, Heyberger Duplicate C3H5OH-1OOH3OO=>R2OH+C2H4OHCOOOH 1.7E9 1.0 27.5E3 !Exgas09 !1.7E9 1.0 29.5E3 !Combustion and Flame 2001, Heyberger Duplicate C3H5OH-1OOH3OO=>R2OH+C2H4OHCOOOH 2.9E8 1.0 27.1E3 !Exgas09 - roda !2.9E8 1.0 27.1E3 !Combustion and Flame 2001, Heyberger Duplicate C3H5OH-1OOH3OO=>R2OH+C2H4OHCOOOH 5.7E8 1.0 23.5E3 !Exgas09 !5.8E8 1.0 25.5E3 !Combustion and Flame 2001, Heyberger Duplicate !Decomposition of QOOH beta scission C3H5OH-2OOH3=>R3OOH+C3H5OH 8.5E12 0.0 26.0E3 C3H5OH-2OOH3=>R2OH+R13CH2CHO+R6CH2OH 2.0E13 0.0 28.7E3 C3H5OH-2OOH1=>R3OOH+C3H5OH 8.5E12 0.0 26.0E3 C3H5OH-2OOH1=>R4CH3+R2OH+HCHO+R5CHO 2.0E13 0.0 31.0E3 C3H5OH-1OOH2=>R3OOH+C2H6CO 8.5E12 0.0 26.0E3 C3H5OH-1OOH3=>R2OH+C3H5OOH 2.0E13 0.0 26.0E3 !Exgas09 !6.2E11 0.0 23.7E3 !Combustion and Flame 2001, Heyberger C3H5OH-1OOH3=>R2OH+HCHO+CH3CHO 2.0E13 0.0 28.7E3 !Decomposition to form cyclic ether C3H5OH-2OOH3=>R2OH+C3H5OHO#3 6.1E11 0.0 17.95E3 !Exgas09 !1.0E12 0.0 17.5E3 !Combustion and Flame 2001, Heyberger C3H5OH-2OOH1=>R2OH+C3H5OHO#3 6.1E11 0.0 17.95E3 !Exgas09 !1.9E12 0.0 17.5E3 !Combustion and Flame 2001, Heyberger C3H5OH-1OOH2=>R2OH+C3H5OHO#3 6.1E11 0.0 17.95E3 !Exgas09 !1.0E12 0.0 17.5E3 !Combustion and Flame 2001, Heyberger C3H5OH-1OOH3=>R2OH+C3H5OHO#4 9.2E10 0.0 16.6E3 !Exgas09 !2.0E11 0.0 16.5E3 !Combustion and Flame 2001, Heyberger !Oxidation C3H6OH-2+O2=C3H5OH+R3OOH 2.8E12 0.0 5.0E3 !Exgas09 !7.1E11 0.0 6.0E3 !Combustion and Flame 2001, Heyberger C3H6OH-2+O2=C2H5CHO+R3OOH 1.2E12 0.0 5.0E3 !Exgas09 !1.6E12 0.0 6.0E3 !Combustion and Flame 2001, Heyberger C3H6OH-1+O2=C2H6CO+R3OOH 9.7E12 0.0 5.0E3 !Exgas09 !4.5E11 0.0 6.0E3 !Combustion and Flame 2001, Heyberger !Combination reactions !H, CH3 is included in high temperature mechanism ! C3H5Y+R2OH=C3H5OH 6.0E12 0.0 0.0 !Exgas09 C3H5Y+R3OOH=C3H5OOH 4.0E15 -0.8 0.0 !Exgas09 !Disproportionation C3H6OH-2OO+R3OOH=C3H6OHOOH+O2 2.0E11 0.0 -1.3E3 C3H6OH-1OO+R3OOH=C3H6OHOOH+O2 2.0E11 0.0 -1.3E3 !Hydroperoxide decomposition C2H4OHCOOOH=>R2OH+B2CO+HCHO+R6CH2OH 1.5E16 0.0 43.0E3 C3H6OHOOH=>R2OH+R6CH2OH+CH3CHO 1.5E16 0.0 43.0E3 C3H5OOH=>R2OH+R5CHO+C2H4Z 1.5E16 0.0 43.0E3 !Alkohol reactions C3H5OH+R1H=>H2+HCHO+R10C2H3V 5.4E4 2.5 -1.9E3 C3H5OH+R2OH=>H2O+HCHO+R10C2H3V 3.0E6 2.0 -1.52E3 C3H5OH+R3OOH=>H2O2+HCHO+R10C2H3V 6.4E3 2.6 12.4E3 C3H5OH+R4CH3=>CH4+HCHO+R10C2H3V 1.0E11 0.0 7.3E3 C3H5OH+R8CH3OO=>CH3OOH+HCHO+R10C2H3V 1.0E12 0.0 14.55E3 !Butane mechanism - roda C3H5OH+R11C2H5=>C2H6+HCHO+R10C2H3V 1.5E0 3.5 4.14E3 !Ketone reactions C2H6CO+R1H=>H2+CH2COZ+R4CH3 5.7E7 2.0 7.7E3 C2H6CO+R2OH=>H2O+CH2COZ+R4CH3 5.4E6 2.0 0.45E3 C2H6CO+R3OOH=>H2O2+CH2COZ+R4CH3 1.2E12 0.0 17.0E3 C2H6CO+R4CH3=>CH4+CH2COZ+R4CH3 6.0E-1 4.0 8.2E3 C2H6CO+R8CH3OO=>CH3OOH+CH2COZ+R4CH3 1.2E13 0.0 20.0E3 C2H6CO+R11C2H5=>C2H6+CH2COZ+R4CH3 6.0E11 0.0 13.5E3 !Addition reaction C3H6Y+R2OH=R4CH3+CH3CHO 1.4E12 0.0 -1.04E3 !Biet 2008 !duplicate en haut !C3H6Y+B1O=R1H+R4CH3+CH2COZ 6.0E4 2.56 1.54E3 !Biet 2008 C3H6Y+R3OOH=C3H6O#3+R2OH 1.0E12 0.0 14.3E3 !Biet 2008 !Decomposition of C3H6O#3 C3H6O#3+R1H=H2+R4CH3+CH2COZ 2.9E6 2.0 7.7E3 Duplicate C3H6O#3+R1H=H2+R4CH3+CH2COZ 1.3E7 2.0 5.0E3 !Exgas09 !9.0E6 2.0 5.0E3 !Combustion and Flame 2001, Heyberger Duplicate !C3H6O#3+R1H=H2+R4CH3+CH2COZ 4.2E6 2.0 2.4E3 ! Duplicate C3H6O#3+R2OH=H2O+R4CH3+CH2COZ 2.7E6 2.0 0.45E3 Duplicate C3H6O#3+R2OH=H2O+R4CH3+CH2COZ 3.9E6 2.0 -0.765E3 !Exgas09 !2.6E6 2.0 -0.77E3 !Combustion and Flame 2001, Heyberger Duplicate !C3H6O#3+R2OH=H2O+R4CH3+CH2COZ 1.1E6 2.0 -1.87E3 ! Duplicate !C3H6O#3+B1O=R2OH+R4CH3+CH2COZ 5.1E13 0.0 7.85E3 ! Duplicate !C3H6O#3+B1O=R2OH+R4CH3+CH2COZ 2.6E13 0.0 5.2E3 ! Duplicate !C3H6O#3+B1O=R2OH+R4CH3+CH2COZ 1.0E13 0.0 3.28E3 ! Duplicate C3H6O#3+R3OOH=H2O2+R4CH3+CH2COZ 6.0E11 0.0 17.0E3 Duplicate C3H6O#3+R3OOH=H2O2+R4CH3+CH2COZ 6.0E11 0.0 15.5E3 !Exgas09 !4.0E11 0.0 15.5E3 !Combustion and Flame 2001, Heyberger Duplicate !C3H6O#3+R3OOH=H2O2+R4CH3+CH2COZ 1.0E12 0.0 14.0E3 ! Duplicate C3H6O#3+R4CH3=CH4+R4CH3+CH2COZ 3.0E-1 4.0 8.2E3 Duplicate C3H6O#3+R4CH3=CH4+R4CH3+CH2COZ 3.0E11 0.0 9.6E3 !Exgas09 !2.0E11 0.0 9.6E3 !Combustion and Flame 2001, Heyberger Duplicate !C3H6O#3+R4CH3=CH4+R4CH3+CH2COZ 1.0E11 0.0 7.9E3 ! Duplicate C3H6O#3+R11C2H5=C2H6+R4CH3+CH2COZ 3.0E11 0.0 13.5E3 Duplicate C3H6O#3+R11C2H5=C2H6+R4CH3+CH2COZ 3.0E11 0.0 11.0E3 !Exgas09 !2.0E11 0.0 11.0E3 !Combustion and Flame 2001, Heyberger Duplicate !C3H6O#3+R11C2H5=C2H6+R4CH3+CH2COZ 1.0E11 0.0 9.2E3 ! Duplicate C3H6O#3+R8CH3OO=CH3OOH+R4CH3+CH2COZ 6.0E12 0.0 20.0E3 Duplicate C3H6O#3+R8CH3OO=CH3OOH+R4CH3+CH2COZ 4.5E12 0.0 17.5E3 !Exgas09 !3.0E12 0.0 17.5E3 !Combustion and Flame 2001, Heyberger Duplicate !C3H6O#3+R8CH3OO=CH3OOH+R4CH3+CH2COZ 1.5E12 0.0 15.0E3 ! Duplicate !*****************************! !nC3H7, iC3H7 Low Temperature Oxidation !*****************************! !O2 addition nC3H7+O2=C3H7OO 9.0E18 -2.5 0.0 !Buda iC3H7+O2=iC3H7OO 1.6E19 -2.5 0.0 !Buda !Isomerization C3H7OO=C3H6OOH-2 3.3E9 1.0 32.5E3 !KINGAS C3H7OO=C3H6OOH-1 8.6E8 1.0 28.5E3 !KINGAS iC3H7OO=iC3H6OOH 1.0E10 1.0 35.5E3 !KINGAS !Second O2 addition C3H6OOH-2+O2=C3H6OOH-2OO 1.7E19 -2.5 0.0 !KINGAS C3H6OOH-1+O2=C3H6OOH-1OO 9.0E18 -2.5 0.0 !KINGAS iC3H6OOH+O2=iC3H6OOHOO 1.5E18 -2.5 0.0 !KINGAS !Decomposition of OOQOOH C3H6OOH-2OO=R2OH+C3H6O3 5.0E9 1.0 35.5E3 Duplicate C3H6OOH-2OO=R2OH+C3H6O3 3.3E9 1.0 30.5E3 Duplicate C3H6OOH-1OO=R2OH+C3H6O3 3.3E9 1.0 32.5E3 Duplicate C3H6OOH-1OO=R2OH+C3H6O3 5.7E8 1.0 23.5E3 Duplicate iC3H6OOHOO=R2OH+C3H6O3 1.7E9 1.0 27.5E3 Duplicate iC3H6OOHOO=R2OH+C3H6O3 8.6E8 1.0 28.5E3 Duplicate !Be-ta scission !nC3H7=>R4CH3+C2H4Z 2.0E13 0.0 31.0E3 !nC3H7=>R1H+C3H6Y 3.0E13 0.0 38.0E3 C3H6OOH-2=>R3OOH+C3H6Y 8.5E12 0.0 26.0E3 C3H6OOH-1=>R2OH+HCHO+C2H4Z 2.0E13 0.0 28.7E3 iC3H6OOH=>R3OOH+C3H6Y 8.5E12 0.0 26.0E3 iC3H6OOH=>R2OH+R13CH2CHO+R4CH3 2.0E13 0.0 31.0E3 !Decomposition to O-ring C3H6OOH-2=>R2OH+C3H6O#3 6.1E11 0.0 17.95E3 C3H6OOH-1=>R2OH+C3H6O#4 9.2E10 0.0 16.6E3 iC3H6OOH=>R2OH+C3H6O#3 6.1E11 0.0 17.95E3 !Combination reaction !R1H+iC3H7=C3H8 8.3E12 0.0 0.0 !Exgas09 Included in high Temperature mechanism R2OH+iC3H7=C3H7OH 5.9E12 0.0 0.0 !Exgas09 R3OOH+iC3H7=C3H7OOH 4.8E12 0.0 0.0 !Exgas09 R4CH3+iC3H7=C4H10 1.5E13 0.0 0.0 !Exgas09 !Dismutations C3H7OO+R3OOH=C3H7OOH+O2 2.0E11 0.0 -1.3E3 iC3H7OO+R3OOH=C3H7OOH+O2 2.0E11 0.0 -1.3E3 !Peroxide decomposition C3H7OOH=>R2OH+R11C2H5+HCHO 1.5E16 0.0 43.0E3 !Biet 2008 C3H6O3=>B2CO+R2OH+R4CH3+HCHO 1.5E16 0.0 43.0E3 !Biet 2008 !Oring decomposition #3 is included in C3H6Y LTO !Oring meththasis C3H6O#4+R1H=H2+RC3H5O#4 2.7E7 2.0 5.0E3 C3H6O#4+R2OH=H2O+RC3H5O#4 7.8E6 2.0 -0.765E3 C3H6O#4+R3OOH=H2O2+RC3H5O#4 1.2E12 0.0 15.5E3 C3H6O#4+R4CH3=CH4+RC3H5O#4 6.0E11 0.0 9.6E3 C3H6O#4+R8CH3OO=CH3OOH+RC3H5O#4 9.0E12 0.0 17.5E3 C3H6O#4+R11C2H5=C2H6+RC3H5O#4 6.0E11 0.0 11.0E3 !Decomposition of Cyclo-ether RC3H5O#4=>R13CH2CHO+B5CH2 5.0E13 0.0 24.8E3 !O2 addition RC3H5O#4+O2=>RC3H5O3#4 3.0E19 -2.5 0.0 RC3H5O3#4=>RC3H5O#4+O2 5.0E22 -2.5 40.0E3 !Isomerization RC3H5O3#4=>RC3H4O3H#4 8.0E13 0.0 25.5E3 RC3H4O3H#4=>RC3H5O3#4 4.8E12 0.0 19.0E3 !Second O2 addition RC3H4O3H#4+O2=>RC3H4O5H#4 3.0E19 -2.5 0.0 RC3H4O5H#4=>RC3H4O3H#4+O2 5.0E22 -2.5 40.0E3 !Formation of cyclo-ether ketohydroperoxide RC3H4O5H#4=>R2OH+C3H4O4#4 1.0E9 0.0 7.5E3 !Decomposition of cyclo-ether ketohydroperoxide C3H4O4#4=>R2OH+CO2+R5CHO+B5CH2 1.5E16 0.0 43.0E3 !Alkohol reactions C3H7OH+R1H=>H2+R2OH+C3H6Y 2.9E+0007 2.000 7.7E3 ! MOL 330 DUPLICATE C3H7OH+R1H=>H2+R2OH+C3H6Y 1.8E+0007 2.000 5.0E3 ! MOL 331 DUPLICATE C3H7OH+R1H=>H2+R11C2H5+HCHO 9.5E+0006 2.000 7.7E3 C3H7OH+R2OH=>H2O+R2OH+C3H6Y 2.7E+0006 2.000 0.45E3 ! MOL 333 DUPLICATE C3H7OH+R2OH=>H2O+R2OH+C3H6Y 5.2E+0006 2.000 -0.765E3 ! MOL 334 DUPLICATE C3H7OH+R2OH=>H2O+R11C2H5+HCHO 9.0E+0005 2.000 450.0 ! MOL 335 C3H7OH+R3OOH=>H2O2+R2OH+C3H6Y 6.0E+0011 0.000 17.0E3 ! MOL 336 DUPLICATE C3H7OH+R3OOH=>H2O2+R2OH+C3H6Y 8.0E+0011 0.000 15.5E3 ! MOL 337 DUPLICATE C3H7OH+R3OOH=>H2O2+R11C2H5+HCHO 2.0E+0011 0.000 17.0E3 ! MOL 338 C3H7OH+R4CH3=>CH4+R2OH+C3H6Y 3.0E-0001 4.000 8.2E3 ! MOL 339 DUPLICATE C3H7OH+R4CH3=>CH4+R2OH+C3H6Y 4.0E+0011 0.000 9.6E3 ! MOL 340 DUPLICATE C3H7OH+R4CH3=>CH4+R11C2H5+HCHO 1.0E-0001 4.000 8.2E3 ! MOL 341 C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Y 1.6E+0011 0.000 7.3E3 ! MOL 342 DUPLICATE C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Y 2.9E+0011 0.000 4.5E ! MOL 343 DUPLICATE C3H7OH+R8CH3OO=>CH3OOH+R11C2H5+HCHO 2.0E+0012 0.000 20.0E3 ! MOL 344 C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Y 3.0E+0011 0.000 13.5E3 ! MOL 345 DUPLICATE C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Y 4.0E+0011 0.000 11.0E3 ! MOL 346 DUPLICATE C3H7OH+R11C2H5=>C2H6+R11C2H5+HCHO 1.0E+0011 0.000 13.5E3 ! MOL 347 !**********************************************! !C6H5C2H2 (Phenylacetylene) low temperature oxidation !**********************************************! !O2 Addition C6H5C2H2+O2=C6H5C2H2OO 9.0E18 -2.5 0.0 !Isomerization C6H5C2H2OO=C6H5C2HOOH 1.7E9 1.0 27.5E3 !Decomposition of QOOH C6H5C2HOOH=>C6H5#C2H+R3OOH 7.9E12 0.0 28.0E3 !Second O2 addition C6H5C2HOOH+O2=C6H5C2HOOHOO 2.5E18 -2.5 0.0 !Decomposition of O2QOOH C6H5C2HOOHOO=>R2OH+C6H5C2OOOH 2.9E8 1.0 29.5E3 !Disproportionation C6H5C2H2OO+R3OOH=C6H5C2H2OOH+O2 2.0E11 0.0 -1.3E3 !Decomposition of ketohydroperoxide C6H5C2OOOH=>R2OH+B2CO+C6H5CO 1.5E16 0.0 43.0E3 !Decomposition of hydroperoxide C6H5C2H2OOH=R2OH+B5CH2+C6H5CO 1.5E16 0.0 43.0E3 !************************! !R9C4H9 LTO MECHANISM! !************************! ! bimolecular initiations : C4H10+O2=>R3OOH+R20C4H9 4.2E+0013 0.000 53033.1 ! BI 3 CN C4H10+O2=>R3OOH+R26C4H9 2.8E+0013 0.000 50588.3 ! BI 4 CN ! additions with oxygen: R20C4H9+O2=R28C4H9O2U 9.0E+0018 -2.500 0.0 ! ADO 6 CN R26C4H9+O2=R29C4H9O2U 1.7E+0019 -2.500 0.0 ! ADO 7 CN ! isomerisations : R28C4H9O2U=R32C4H9O2P 3.3E+0009 1.000 32500.0 ! IS 19 KB R28C4H9O2U=R33C4H9O2P 5.7E+0008 1.000 25500.0 ! IS 20 KB R28C4H9O2U=R34C4H9O2P 1.5E+0008 1.000 25000.0 ! IS 21 KB R29C4H9O2U=R35C4H9O2P 5.0E+0009 1.000 35500.0 ! IS 22 KB R29C4H9O2U=R36C4H9O2P 3.3E+0009 1.000 32500.0 ! IS 23 KB R29C4H9O2U=R37C4H9O2P 8.6E+0008 1.000 28500.0 ! IS 24 KB R34C4H9O2P=R43C4H9O2P 5.7E+0008 1.000 15300.0 ! IS 25 KB R35C4H9O2P=R37C4H9O2P 8.6E+0008 1.000 19800.0 ! IS 26 KB ! Second O2 addition R32C4H9O2P+O2=R40C4H9O4UP 1.8E+0019 -2.500 0.0 ! ADO 10 CN R33C4H9O2P+O2=R41C4H9O4UP 1.7E+0019 -2.500 0.0 ! ADO 11 CN R34C4H9O2P+O2=R42C4H9O4UP 9.0E+0018 -2.500 0.0 ! ADO 12 CN R35C4H9O2P+O2=R44C4H9O4UP 1.5E+0018 -2.500 0.0 ! ADO 13 CN R36C4H9O2P+O2=R45C4H9O4UP 9.5E+0018 -2.500 0.0 ! ADO 14 CN R37C4H9O2P+O2=R46C4H9O4UP 9.0E+0018 -2.500 0.0 ! ADO 15 CN R43C4H9O2P+O2=R47C4H9O4UP 1.0E+0019 -2.500 0.0 ! ADO 16 CN ! Decomposition of OOQOOH into branching agents: R40C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 30500.0 ! 31 KB DUPLICATE R40C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 32 KB DUPLICATE R40C4H9O4UP=>R2OH+C4H8O3KP 8.6E+0008 1.000 28500.0 ! 33 KB DUPLICATE R41C4H9O4UP=>R2OH+C4H8O3KP 5.0E+0009 1.000 35500.0 ! 34 KB DUPLICATE R41C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 35 KB DUPLICATE R41C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 23500.0 ! 36 KB DUPLICATE R42C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 32500.0 ! 37 KB DUPLICATE R42C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 25500.0 ! 38 KB DUPLICATE R42C4H9O4UP=>R2OH+C4H8O3KP 9.9E+0007 1.000 20000.0 ! 39 KB DUPLICATE R44C4H9O4UP=>R2OH+C4H8O3KP 1.7E+0009 1.000 27500.0 ! 40 KB DUPLICATE R44C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 25500.0 ! 41 KB DUPLICATE R44C4H9O4UP=>R2OH+C4H8O3KP 1.5E+0008 1.000 25000.0 ! 42 KB DUPLICATE R45C4H9O4UP=>R2OH+C4H8O3KP 8.6E+0008 1.000 35500.0 ! 43 KB DUPLICATE R45C4H9O4UP=>R2OH+C4H8O3KP 1.7E+0009 1.000 27500.0 ! 44 KB DUPLICATE R45C4H9O4UP=>R2OH+C4H8O3KP 8.6E+0008 1.000 28500.0 ! 45 KB DUPLICATE R46C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 46 KB DUPLICATE R46C4H9O4UP=>R2OH+C4H8O3KP 2.9E+0008 1.000 20500.0 ! 47 KB DUPLICATE R46C4H9O4UP=>R2OH+C4H8O3KP 1.5E+0008 1.000 25000.0 ! 48 KB DUPLICATE R47C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 49 KB DUPLICATE R47C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 25500.0 ! 50 KB DUPLICATE R47C4H9O4UP=>R2OH+C4H8O3KP 1.5E+0008 1.000 25000.0 ! 51 KB DUPLICATE ! beta-scissions : !R20C4H9=>R11C2H5+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 54 CW !Included in high Temperature mechanism !R20C4H9=>R1H+C4H8Y 3.0E+0013 0.000 38000.0 ! DE 55 CN !Included in high Temperature mechanism R26C4H9=>R4CH3+C3H6Y 2.0E+0013 0.000 31000.0 ! DE 56 CN R26C4H9=>R1H+C4H8Y 3.0E+0013 0.000 38000.0 ! DE 57 CN DUPLICATE R26C4H9=>R1H+C4H8Y 3.0E+0013 0.000 39000.0 ! DE 58 CN DUPLICATE R32C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 60 CR R32C4H9O2P=>R4CH3+C3H6O2PZ 2.0E+0013 0.000 31000.0 ! DE 61 CN R34C4H9O2P=>R16C2H4OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 62 CW R35C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 63 CR R36C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 64 CR R36C4H9O2P=>R4CH3+C3H6O2PZ 2.0E+0013 0.000 31000.0 ! DE 65 CN R43C4H9O2P=>R2OH+C4H8OA 1.0E+0009 0.000 7500.0 ! DE 66 CW R33C4H9O2P=>R2OH+HCHO+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 68 CW R37C4H9O2P=>R2OH+CH3CHO+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 69 R35C4H9O2P=>R2OH+R13CH2CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 70 CW R43C4H9O2P=>R2OH+R13CH2CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 71 CW ! decomposition to o-rings : R32C4H9O2P=>R2OH+C4H8OE#3 6.1E+0011 0.000 17950.0 ! OR 74 CR R33C4H9O2P=>R2OH+C4H8OE#4 9.2E+0010 0.000 16600.0 ! OR 75 CR R34C4H9O2P=>R2OH+C4H8OE#5 3.6E+0009 0.000 7000.0 ! OR 76 CR R35C4H9O2P=>R2OH+C4H8OE#3 6.1E+0011 0.000 17950.0 ! OR 77 CR R36C4H9O2P=>R2OH+C4H8OE#3 6.1E+0011 0.000 17950.0 ! OR 78 CR R37C4H9O2P=>R2OH+C4H8OE#4 9.2E+0010 0.000 16600.0 ! OR 79 CR ! oxidations : R20C4H9+O2=>C4H8Y+R3OOH 1.3E+0012 0.000 5000.0 ! OX 81 CW R26C4H9+O2=>C4H8Y+R3OOH 1.3E+0012 0.000 5000.0 ! OX 82 CW DUPLICATE R26C4H9+O2=>C4H8Y+R3OOH 5.3E+0011 0.000 5000.0 ! OX 83 CW DUPLICATE ! metathesis : O, H, OH, HO2, CH3 are included in high temperature mechanism !B1O+C4H10=>R2OH+R20C4H9 1.0E+0014 0.000 7850.0 ! ME 84 CW !B1O+C4H10=>R2OH+R26C4H9 5.2E+0013 0.000 5200.0 ! ME 85 CW !C4H10+R1H=>H2+R20C4H9 5.7E+0007 2.000 7700.0 ! ME 86 CW !C4H10+R1H=>H2+R26C4H9 1.8E+0007 2.000 5000.0 ! ME 87 CW !C4H10+R2OH=>H2O+R20C4H9 5.4E+0006 2.000 450.0 ! ME 88 CW !C4H10+R2OH=>H2O+R26C4H9 5.2E+0006 2.000 -765.0 ! ME 89 CW !C4H10+R3OOH=>H2O2+R20C4H9 1.2E+0012 0.000 17000.0 ! ME 90 CN !C4H10+R3OOH=>H2O2+R26C4H9 8.0E+0011 0.000 15500.0 ! ME 91 CN !C4H10+R4CH3=>CH4+R20C4H9 6.0E-0001 4.000 8200.0 ! ME 92 CN !C4H10+R4CH3=>CH4+R26C4H9 4.0E+0011 0.000 9600.0 ! ME 93 CN C4H10+R5CHO=>HCHO+R20C4H9 2.0E+0005 2.500 18500.0 ! ME 94 CN C4H10+R5CHO=>HCHO+R26C4H9 2.2E+0007 1.900 17000.0 ! ME 95 CN C4H10+R6CH2OH=>CH3OH+R20C4H9 2.0E+0002 2.950 14000.0 ! ME 96 CN C4H10+R6CH2OH=>CH3OH+R26C4H9 1.2E+0002 2.950 12000.0 ! ME 97 CN C4H10+R7CH3O=>CH3OH+R20C4H9 3.2E+0011 0.000 7300.0 ! ME 98 CN C4H10+R7CH3O=>CH3OH+R26C4H9 2.9E+0011 0.000 4500.0 ! ME 99 CN C4H10+R8CH3OO=>CH3OOH+R20C4H9 1.2E+0013 0.000 20000.0 ! ME 100 CN C4H10+R8CH3OO=>CH3OOH+R26C4H9 6.0E+0012 0.000 17500.0 ! ME 101 CN C4H10+R11C2H5=>C2H6+R20C4H9 6.0E+0011 0.000 13500.0 ! ME 102 CR C4H10+R11C2H5=>C2H6+R26C4H9 4.0E+0011 0.000 11000.0 ! ME 103 CN C4H10+R28C4H9O2U=>C4H10O2P+R20C4H9 1.2E+0013 0.000 20000.0 ! ME 104 CN C4H10+R28C4H9O2U=>C4H10O2P+R26C4H9 6.0E+0012 0.000 17500.0 ! ME 105 CN C4H10+R29C4H9O2U=>C4H10O2P+R20C4H9 1.2E+0013 0.000 20000.0 ! ME 106 CN C4H10+R29C4H9O2U=>C4H10O2P+R26C4H9 6.0E+0012 0.000 17500.0 ! ME 107 CN ! dismutations : R28C4H9O2U+R3OOH=>C4H10O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 109 CN R29C4H9O2U+R3OOH=>C4H10O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 110 CN ! ------------------- ! SECONDARY MECHANISM ! ------------------- ! Peroxide decomposition C4H10O2P=>R2OH+R11C2H5+CH3CHO 1.5E+0016 0.000 43000.0 ! DHP 111 C3H6O2PZ=>R2OH+R1H+C2H3CHO 1.5E+0016 0.000 43000.0 ! DHP 112 C4H8O2PY=>R2OH+R4CH3+C2H3CHO 1.5E+0016 0.000 43000.0 ! DHP 115 ! Ketohydroperoxide decomposition C4H8O3KP=>B2CO+R2OH+R11C2H5+HCHO 1.5E+0016 0.000 43000.0 ! DKP 117 ! O-ring decomposition C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 148 DUPLICATE C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.3E+0007 2.000 5000.0 ! DE# 149 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 150 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 6.5E+0006 2.000 -765.0 ! DE# 151 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 152 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 1.0E+0012 0.000 15500.0 ! DE# 153 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 154 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 5.0E+0011 0.000 9600.0 ! DE# 155 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 156 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 7.5E+0012 0.000 17500.0 ! DE# 157 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 158 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 5.0E+0011 0.000 11000.0 ! DE# 159 DUPLICATE ! Metatheses of oxetanes, furanes and pyranes C4H8OE#4+R1H=>H2+RC4H7OE#4 2.9E+0007 2.000 7700.0 ! ME# 184 DUPLICATE C4H8OE#4+R1H=>H2+RC4H7OE#4 2.3E+0007 2.000 5000.0 ! ME# 185 DUPLICATE C4H8OE#4+R2OH=>H2O+RC4H7OE#4 2.7E+0006 2.000 450.0 ! ME# 186 DUPLICATE C4H8OE#4+R2OH=>H2O+RC4H7OE#4 6.5E+0006 2.000 -765.0 ! ME# 187 DUPLICATE C4H8OE#4+R3OOH=>H2O2+RC4H7OE#4 6.0E+0011 0.000 17000.0 ! ME# 188 DUPLICATE C4H8OE#4+R3OOH=>H2O2+RC4H7OE#4 1.0E+0012 0.000 15500.0 ! ME# 189 DUPLICATE C4H8OE#4+R4CH3=>CH4+RC4H7OE#4 3.0E-0001 4.000 8200.0 ! ME# 190 DUPLICATE C4H8OE#4+R4CH3=>CH4+RC4H7OE#4 5.0E+0011 0.000 9600.0 ! ME# 191 DUPLICATE C4H8OE#4+R8CH3OO=>CH3OOH+RC4H7OE#4 6.0E+0012 0.000 20000.0 ! ME# 192 DUPLICATE C4H8OE#4+R8CH3OO=>CH3OOH+RC4H7OE#4 7.5E+0012 0.000 17500.0 ! ME# 193 DUPLICATE C4H8OE#4+R11C2H5=>C2H6+RC4H7OE#4 3.0E+0011 0.000 13500.0 ! ME# 194 DUPLICATE C4H8OE#4+R11C2H5=>C2H6+RC4H7OE#4 5.0E+0011 0.000 11000.0 ! ME# 195 DUPLICATE C4H8OE#5+R1H=>H2+RC4H7OE#5 3.6E+0007 2.000 5000.0 ! ME# 196 C4H8OE#5+R2OH=>H2O+RC4H7OE#5 1.0E+0007 2.000 -765.0 ! ME# 197 C4H8OE#5+R3OOH=>H2O2+RC4H7OE#5 1.6E+0012 0.000 15500.0 ! ME# 198 C4H8OE#5+R4CH3=>CH4+RC4H7OE#5 8.0E+0011 0.000 9600.0 ! ME# 199 C4H8OE#5+R8CH3OO=>CH3OOH+RC4H7OE#5 1.2E+0013 0.000 17500.0 ! ME# 200 C4H8OE#5+R11C2H5=>C2H6+RC4H7OE#5 8.0E+0011 0.000 11000.0 ! ME# 201 ! decompositions of cyclo-ether radicals RC4H7OE#4=>R13CH2CHO+C2H4Z 5.0E+0013 0.000 24800.0 ! DE# 202 RC4H7OE#5=>R13CH2CHO+C2H4Z 5.0E+0013 0.000 24800.0 ! DE# 203 ! Addition of oxygen on cyclo-ether radicals RC4H7OE#4+O2=>RC4H7O3E#4U 3.0E+0019 -2.500 0.0 ! ??? 204 RC4H7OE#5+O2=>RC4H7O3E#5U 3.0E+0019 -2.500 0.0 ! ??? 205 RC4H7O3E#4U=>RC4H7OE#4+O2 5.0E+0022 -2.500 40000.0 ! ??? 206 RC4H7O3E#5U=>RC4H7OE#5+O2 5.0E+0022 -2.500 40000.0 ! ??? 207 ! Isomerization of peroxy-radicals RC4H7O3E#4U=>RC4H7O3E#4P 8.0E+0013 0.000 25500.0 ! ??? 208 RC4H7O3E#5U=>RC4H7O3E#5P 8.0E+0013 0.000 25500.0 ! ??? 209 RC4H7O3E#4P=>RC4H7O3E#4U 4.8E+0012 0.000 19000.0 ! ??? 210 RC4H7O3E#5P=>RC4H7O3E#5U 4.8E+0012 0.000 19000.0 ! ??? 211 !Addition of oxygen on cyclo-peroxy radicals RC4H7O3E#4P+O2=>RC4H7O5E#4UP 3.0E+0019 -2.500 0.0 ! ??? 212 RC4H7O3E#5P+O2=>RC4H7O5E#5UP 3.0E+0019 -2.500 0.0 ! ??? 213 RC4H7O5E#4UP=>RC4H7O3E#4P+O2 5.0E+0022 -2.500 40000.0 ! ??? 214 RC4H7O5E#5UP=>RC4H7O3E#5P+O2 5.0E+0022 -2.500 40000.0 ! ??? 215 ! Formation of cyclo-ether ketohydroperoxydes RC4H7O5E#4UP=>R2OH+C4H6O4E#4KP 1.0E+0009 0.000 7500.0 ! ??? 216 RC4H7O5E#5UP=>R2OH+C4H6O4E#5KP 1.0E+0009 0.000 7500.0 ! ??? 217 ! Decomposition of cyclo-ether ketohydroperoxydes C4H6O4E#4KP=>R2OH+CO2+R5CHO+C2H4Z 1.5E+0016 0.000 43000.0 ! #KP 218 C4H6O4E#5KP=>R2OH+CO2+R5CHO+C2H4Z 1.5E+0016 0.000 43000.0 ! #KP 219 ! Olefin reactions ! addition of H and CH3 on olefins !C3H6Y+R1H=>nC3H7 1.3E+0013 0.000 1560.0 ! ADZ 220 !included in high temperature, reverse reaction ! DUPLICATE !C3H6Y+R1H=>nC3H7 1.3E+0013 0.000 3260.0 ! ADZ 221 !included in high temperature, reverse reaction ! DUPLICATE !C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 1560.0 ! ADZ 222 !included in high temperature, reverse reaction ! DUPLICATE !C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 3260.0 ! ADZ 223 !included in high temperature, reverse reaction ! DUPLICATE C4H8Y+R4CH3=>C3H6Y+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 224 ! addition of OH on olefins Included in high temperature !C3H6Y+R2OH=>R4CH3+CH3CHO 1.4E+0012 0.000 -1040.0 ! ADZ 236 !C3H6Y+R2OH=>R11C2H5+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 237 !C4H8Y+R2OH=>R4CH3+C2H5CHO 1.4E+0012 0.000 -1040.0 ! ADZ 238 !C4H8Y+R2OH=>nC3H7+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 239 ! addition of O on olefins !C3H6Y+B1O=>CH2COZ+R1H+R4CH3 1.2E+0005 2.560 -1130.0 ! AOZ 248 included in high temperature C4H8Y+B1O=>CH2COZ+R1H+R11C2H5 1.2E+0005 2.560 -1130.0 ! AOZ 248 ! addition of OOH on olefins !C3H6Y+R3OOH=>R2OH+C3H6OE#3 1.0E+0012 0.000 14200.0 ! ADZ 250 included in propane LTO C4H8Y+R3OOH=>R2OH+C4H8OE#3 1.0E+0012 0.000 14200.0 ! ADZ 251 ! Metathesis with YH ! this mark reaction are included in high temperature !C3H6Y+R1H=>RC3H5Y+H2 1.7E+0005 2.500 2510.0 ! MES 298 !C3H6Y+R2OH=>RC3H5Y+H2O 3.0E+0006 2.000 -298.0 ! MES 299 !C3H6Y+R3OOH=>RC3H5Y+H2O2 9.6E+0003 2.600 13900.0 ! MES 300 !C3H6Y+R4CH3=>RC3H5Y+CH4 2.2E+0000 3.500 5670.0 ! MES 301 C3H6Y+R8CH3OO=>C3H5Y+CH3OOH 2.0E+0012 0.000 4000.0 ! MES 302 !C3H6Y+R11C2H5=>C3H5Y+C2H6 2.2E+0000 3.500 6640.0 ! MES 303 !C4H8Y+R1H=>RC4H7Y+H2 1.7E+0005 2.500 2510.0 ! MES 304 !C4H8Y+R2OH=>RC4H7Y+H2O 3.0E+0006 2.000 -298.0 ! MES 305 C4H8Y+R3OOH=>C4H7Y+H2O2 9.6E+0003 2.600 13900.0 ! MES 306 !C4H8Y+R4CH3=>C4H7Y+CH4 2.2E+0000 3.500 5670.0 ! MES 307 C4H8Y+R8CH3OO=>C4H7Y+CH3OOH 2.0E+0012 0.000 4000.0 ! MES 308 C4H8Y+R11C2H5=>C4H7Y+C2H6 2.2E+0000 3.500 6640.0 ! MES 309 !C3H6Y+B1O=>RC3H5Y+R2OH 1.7E+0011 0.700 5900.0 ! MES 310 !C4H8Y+B1O=>RC4H7Y+R2OH 1.7E+0011 0.700 5900.0 ! MES 311 ! Aldehydes metathesis C2H5CHO+R1H=>H2+RC3H5O 4.0E+0013 0.000 4200.0 ! ADZ 336 C2H5CHO+R2OH=>H2O+RC3H5O 4.2E+0012 0.000 500.0 ! ADZ 337 C2H5CHO+R3OOH=>H2O2+RC3H5O 1.0E+0012 0.000 10000.0 ! ADZ 338 C2H5CHO+R4CH3=>CH4+RC3H5O 2.0E-0006 5.600 2500.0 ! ADZ 339 C2H5CHO+R11C2H5=>C2H6+RC3H5O 1.3E+0012 0.000 8500.0 ! ADZ 340 C4H8OA+R1H=>H2+RC4H7O 4.0E+0013 0.000 4200.0 ! ADZ 341 C4H8OA+R2OH=>H2O+RC4H7O 4.2E+0012 0.000 500.0 ! ADZ 342 C4H8OA+R3OOH=>H2O2+RC4H7O 1.0E+0012 0.000 10000.0 ! ADZ 343 C4H8OA+R4CH3=>CH4+RC4H7O 2.0E-0006 5.600 2500.0 ! ADZ 344 C4H8OA+R11C2H5=>C2H6+RC4H7O 1.3E+0012 0.000 8500.0 ! ADZ 345 C4H6OAY+R1H=>H2+R10C2H3V+CH2COZ 4.0E+0013 0.000 4200.0 ! ADZ 351 C4H6OAY+R2OH=>H2O+R10C2H3V+CH2COZ 4.0E+0012 0.000 500.0 ! ADZ 352 C4H6OAY+R3OOH=>H2O2+R10C2H3V+CH2COZ 1.0E+0012 0.000 10000.0 ! ADZ 353 C4H6OAY+R4CH3=>CH4+R10C2H3V+CH2COZ 2.0E-0006 0.000 2500.0 ! ADZ 354 C4H6OAY+R11C2H5=>C2H6+R10C2H3V+CH2COZ 1.3E+0012 0.000 8500.0 ! ADZ 355 ! Keto radicals decomposition RC3H5O=>B2CO+R11C2H5 1.8E+0014 0.000 15600.0 ! COR 361 RC4H7O=>B2CO+nC3H7 1.8E+0014 0.000 15600.0 ! COR 362 ! keto radicals addition to O2 RC3H5O+O2=>RC3H5O3 3.0E+0019 -2.500 0.0 ! COR 364 RC4H7O+O2=>RC4H7O3 3.0E+0019 -2.500 0.0 ! COR 365 ! Peracide radical decomposition RC3H5O3=>C2H4Z+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 367 RC4H7O3=>C3H6Y+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 368 ! Alkohol ene to dienes C4H8OLY+R1H=>H2+HCHO+C3H5Y 5.4E+0004 2.500 -1900.0 ! ROH 400 C4H8OLY+R2OH=>H2O+HCHO+C3H5Y 3.0E+0006 2.000 -1520.0 ! ROH 401 C4H8OLY+R3OOH=>H2O2+HCHO+C3H5Y 6.4E+0003 2.600 12400.0 ! ROH 402 C4H8OLY+R4CH3=>CH4+HCHO+C3H5Y 1.0E+0011 0.000 7300.0 ! ROH 403 C4H8OLY+R8CH3OO=>CH3OOH+HCHO+C3H5Y 1.0E12 0.0 14.55E3 !Butane mechanism - roda C4H8OLY+R11C2H5=>C2H6+HCHO+C3H5Y 1.5E+0000 3.500 4140.0 ! ROH 405 ! .Y termination !C4H7Y+R1H=>C4H8Y 1.0E+0013 0.000 0.0 ! TER 439 C4H7Y+R2OH=>C4H8OLY 1.0E+0013 0.000 0.0 ! TER 440 C4H7Y+R3OOH=>C4H8O2PY 5.0E+0012 0.000 0.0 ! TER 441 !C4H7Y+R4CH3=>C5H10Z 1.0E+0013 0.000 0.0 ! TER 442 !C4H7Y+R5CHO=>C5H8OAY 1.0E+0013 0.000 0.0 ! TER 443 !C4H7Y+R6CH2OH=>C5H10OLY 1.0E+0013 0.000 0.0 ! TER 444 !duplicate en haut !C4H7Y+R8CH3OO=>HCHO+R7CH3O+C3H5Y 1.0E+0013 0.000 0.0 ! TER 445 !C4H7Y+R11C2H5=>C6H12Z 1.0E+0013 0.000 0.0 ! TER 446 !*************************************************************************************************** !REFEREnCES! !Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Frank, P.; Hayman, G.; Just, Th.; !Kerr, J. A.; Murrells, T.; Pilling, M. J.; Troe, J.; Walker, R. W. and !Warnatz, J. (1994), Comb. Flame, 98:59. !Boodaghians R.B., Hall I.W., Toby, F.S. and Wayne R.P. (1987). !J. Chem. Soc. Faraday Trans., 2, 83, 2073. !Braun-Unkhoff M., Franck P., Just Th. (1989), 22nd Symp. Int. Comb. 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