! ********************************************************************* ! ! ** Mechanism for the oxidation of toluene/ n-decane ** ! ! ** ** ! ! ** HERBINET, HUSSON, FERRARI, BAX ** ! ! ** GLAUDE, BATTIN-LECLERC ** ! ! ** ** ! ! ** decembre 2011 ** ! ! ** ** ! ! ********************************************************************* ! ELEMENTS H O C N AR HE END SPECIES !declaration pour simulation! O2 B2CO CO2 C10H22-1 CH4 C2H4Z C2H2 C2H6 C3H6Y CH3CHO C4H8Y C4H6Z2 C2H3CHO C2H5CHO C5H10 C4H8OA C3H8CO C6H12Z pC3H4 aC3H4 C4H10 C6H6# etC6H5 styrene C6H5CHO C6H5OH# toluene bibenzyl HOC6H4CH3 C6H5OCH2C6H5 TolOCH2C6H5 PhenolCH2bz stilbene PhenolC2H4bz Benzaldtol C6H5C4H7 naphthalene HOC6H4CHO benzofuran phenanthrene cumene CH3styre C6H5CH2CHO !*******************************! AR N2 HE B2CO H2 H2O O2 CH4 CO2 C2H2 !ch///ch acetylene C2H4Z !ch2//ch2 ethylene C2H6 !ch3/ch3 ethane aC3H4 !ch2//ch//ch2 propadiene = allene pC3H4 !ch///c/ch3 propyne C3H6Y !ch2//ch/ch3 propylene = propene C3H8 !ch3/ch2/ch3 propane C4H2 !ch///c/c///ch butadiyne = diacetylene C4H4 !ch2//ch/c///ch 1-buten-3-yne ou vinyl acetylene C4H6Z2 !ch2//ch/ch//ch2 butadiene C4H6-12 !ch2//c//ch/ch3 1,2-butadiène ou méthyl allène C4H6-1 !ch///c/ch2/ch3 1-butyne C4H6-2 !ch3/c///c/ch3 2-butyne C4H8Y !ch2//ch/ch2/ch3 butene iC4H8 !ch2//c(ch3)/ch3 2methyl-propene C4H10 !ch3/ch2/ch2/ch3 butane C5H8 !ex ch2//ch/ch2/ch//ch2 pentadiene iC5H8 !ex ch3/c(ch3)//c//ch2 iC5H10 !ex ch3/ch(ch3)/ch//ch2 C5H10 !ex ch2//ch/ch2/ch2/ch3 pentene C5H8# !c(#1)h2/ch2/ch//ch/ch2/1 cyclopentene C5H6# !c(#1)h//ch/ch//ch/ch2/1 cyclopentadiene C6H6# !c(#1)h&ch&ch&ch&ch&ch&1 benzene toluene !c(#1)h&ch&ch&ch&ch&ch&1(/ch3) MCP !c(#1)h2/ch2/ch//ch/ch(/ch3)/1 methylcyclopentene MCPD !c(#1)h//ch/ch//ch/ch(/ch3)/1 methylcyclopentadiene C5H4O# !o//c(#1)/ch//ch/ch//ch/1 ! Biradicals : B1O B3C B4CH B5CH2 B6CH2 C3H2 !.ch//c//c(.)h ! Primary molecules : H2O2 HCHO CH3OH CH3OOH C2H4O#3 !c(#1)h2/o/ch2/1 CH2COZ !ch2//c//o CH3CHO !ch(//o)/ch3 !CH3OCH3 !MF car n'intervient plus (une réaction) !CH3OOCH3 !MF car n'intervient plus (une réaction) C3H7OH C2H6CO C3H8CO !C4H8OK = butanone C2H5CHO !ch(//o)/ch2/ch3 propanal C2H3CHO !ch(//o)/ch//ch2 2-propenal cC3H4 !c(#1)h2/ch//ch/1 cyclopropene cC3H6 !c(#1)h2/ch2/ch2/1 cyclopropane tC4H4 !ch2//c//c//ch2 1,2,3 butatriene C6H2 !ch///c/c///c/c///ch hexatriyne cC4H6 !c(#1)h2/ch//ch/ch2/1 cyclobutene lC6H4 !ch///c/ch//ch/c///ch !lC6H6 !ch2//ch/c///c/ch//ch2 !MF car n'intervient plus (une réaction) lC6H8 !ch2//ch/ch//ch/ch//ch2 C6H8# !c(#1)h2/ch//ch/ch2/ch//ch/1 cyclohexadiene C6H10# !c(#1)h2/ch//ch/ch2/ch2/ch2/1 cyclohexene C8H10# !c(#1)h2/ch//ch/ch//ch/ch//ch/ch2/1 cyclooctatriene CH3COOOH !peracetic acid C2H5OOH !ethyl hydroperoxide C2H5OH !ethanol !Especes excitees OHE CHE ! Free radicals : R1H !.h R2OH !.oh R3OOH !.o/oh R4CH3 !.ch3 R5CHO !.ch//o R6CH2OH !.ch2/oh R7CH3O !.o/ch3 R8CH3OO !.o/o/ch3 R9C2H !.c///ch R10C2H3V !.ch//ch2 R11C2H5 !.ch2/ch3 R12CHCOZ !.ch//c//o R13CH2CHO !.ch2/ch//o R14CH3CO !.c(//o)/ch3 R15C2H5O !.o/ch2/ch3 R16C2H4OOH !.ch2/ch2/o/oh R17C2H5OO !.o/o/ch2/ch3 R18CH3COOO !.o/o/c(//o)/ch3 !acetylperoxy radical R19C3H7 !.ch2/ch2/ch3 R20C4H9 iC3H7 !.ch(/ch3)2 C3H3 !ch///c/ch2(.) C3H5Y !.ch2/ch//ch2 tC3H5 !ch2//c(.)/ch3 sC3H5 !.ch//ch/ch3 nC4H3 !.ch//ch/c///ch iC4H3 !ch2//c(.)/c///ch nC4H5 !.ch//ch/ch//ch2 iC4H5 !ch2//c(.)/ch//ch2 C4H5-1s !ch///c/ch(.)/ch3 C4H5-1p !.ch2/ch2/c///ch C4H5-2 !.ch2/c///c/ch3 lC6H5 !ch///c/ch//ch/ch//ch(.) lC6H7 !ex .ch//ch/ch//ch/ch//ch2 !lC6H9 !ex .ch//ch/ch//ch/ch2/ch3 !MF car n'intervient plus (une réaction) C6H4# !.c(#1)&ch&ch&ch&ch&c(.)&1 C6H5# !.c(#1)&ch&ch&ch&ch&ch&1 C6H7# !.c(#1)h/ch//ch/ch2/ch//ch/1 C6H9Z# !.c(#1)h/ch//ch/ch2/ch2/ch2/1 C4H7-1 !.ch2/ch2/ch//ch2 C4H7-2 !ch3/c(.)//ch/ch3 C4H7Y !ch3/c(.)h/ch//ch2 C4H7T !ch2//c(.)/ch2/ch3 iC4H7 !.ch//c(/ch3)2 C4H7V !.c(/ch3)//ch/ch3 C5H7Y !ch2//ch/ch//ch/c(.)h2 iC5H7Y !ch2//c(/c(.)h2)/ch//ch2 C5H9Y !ch2//ch/c(.)h/ch2/ch3 iC5H9 !.ch2/ch(/ch3)/ch//ch2 iC5H9Y !ch3/c(.)(/ch3)/ch//ch2 CH2CHCO !.ch2/ch//c//o cC3H3 !.c(#1)h/ch//ch/1 ! MECHANISM OF BENZENE ! Molecules C4H4O !ch2//ch/ch//c//o vinylketene !lC5H6 !ch///c/ch//ch/ch3 !MF car n'intervient plus (une réaction) C5H5OH# !c(#1)h//ch/ch//ch/ch(/oh)/1 cyclopentadienol C6H5OH# !c(#1)h&ch&ch&ch&ch&c(/oh)&1 phénol OC6H4O !o//c(#1)/ch//ch/ch//ch/c(//o)/1 orthobenzoquinone C6H5#C2H !ch///c/c(#1)&ch&ch&ch&ch&ch/&1 phenylacetylene etC6H5 !c(#1)h&ch&ch&ch&ch&c(/ch2/ch3)&1 ethylbenzene styrene !c(#1)h&ch&ch&ch&ch&c(/ch//ch2)&1 !C6H5C3H3 !c(#1)h&ch&ch&ch&ch&c(/ch//c//ch2)&1 !MF car n'intervient plus (une réaction) C10H10# !c(#1)h(c(#1)h/ch//ch/ch//ch/1)/ch//ch/ch//ch/1 !bicyclopentadienyl C6H5CHO !c(#1)h&ch&ch&ch&ch&c(/ch//o)&1 benzaldehyde biphenyl !c(#1)h&ch&ch&ch&ch&c(/c(#2)h&ch&ch&ch&ch&c&2)&1 C6H5OOH ! Radicals C5H5# !c(#1)(.)h/ch//ch/ch//ch/1 lC5H5 !.c///c/ch//ch/ch3 C5H3O# !.c(#1)//ch/ch//ch/c(//o)&1 C5H5O# !c(#1)h//ch/ch//ch/ch(/o(.))&1 C5H4OH# !.c(#1)//ch/ch//ch/ch(/oh)&1 C6H5O# !c(#1)h&ch&ch&ch&ch&c(/o(.))&1 C6H5O2 !.c(#1)&ch&ch&ch&ch&c(/o/o(.))&1 C6H4OH# !.c(#1)&ch&ch&ch&ch&c(/oh)&1 OC6H4OH !c(#1)h&ch&ch&ch&ch(/o(.))&c(/oh)&1 !MECHANISM OF TOLUENE HOC6H4CH3 !oh/c(#1)&ch&ch&ch&ch&c(/ch3)&1 cresol C6H4OHCHO !oh/c(#1)&ch&ch&ch&ch&c(/ch//o)&1 C6H5CH2OH !c(#1)h&ch&ch&ch&ch&c(/ch2/oh)&1 C6H5CH2OOH !c(#1)h&ch&ch&ch&ch&c(/ch2/o/oh)&1 bibenzyl !ok stilbene !ok benzyl !c(#1)h&ch&ch&ch&ch&c(/c(.)h2)&1 C6H4CH3 !c(#1)h&ch&ch&ch&ch&c(/ch3)&1 C6H4OHCO !oh/c(#1)&ch&ch&ch&ch&c(/c(.)//o)&1 HOC6H4CH2OO !oh/c(#1)&ch&ch&ch&ch&c(/ch2/o/o(.))&1 OC6H4CH3 !o(.)/c(#1)&ch&ch&ch&ch&c(/ch3)&1 HOC6H4CH2 !oh/c(#1)&ch&ch&ch&ch&c(/c(.)h2)&1 C6H5CO !c(#1)h&ch&ch&ch&ch&c(/o(.))&1 C6H5CHOH !c(#1)h&ch&ch&ch&ch&c(/c(.)h/oh)&1 C6H5CH2O !c(#1)h&ch&ch&ch&ch&c(/ch2/o(.))&1 HOC6H4CH2O !oh/c(#1)&ch&ch&ch&ch&c(/ch2/o(.))&1 C6H5CH2OO !c(#1)h&ch&ch&ch&ch&c(/ch2/o/o(.))&1 C8H9# !c(#1)h&ch&ch&ch&ch&c(/c(.)h2/ch2)&1 C8H9#-1 !c(#1)h&ch&ch&ch&ch&c(/ch2/c(.)h2)&1 C6H5C2H2 !c(#1)h&ch&ch&ch&ch&c(/ch//c(.)h)&1 C14H13# !bibenzyl -H !MECHANISM OF CYCLOPENTENE! C5H8-12 !ch2//c//ch/ch2/ch3 C5H7# !.c(#1)h/ch2/ch//ch/ch2/1 C5H7#Y !c(#1)h2/c(.)h/ch//ch/ch2/1 C5H7#V !c(#1)h2/ch2/c(.)//ch/ch2/1 C5H7-1s !ch(.)//ch/ch2/ch//ch2 C5H7-2t !ch2//ch/ch2/c(.)//ch2 C5H7-4t !ch3/c(.)//ch/ch//ch2 C5H7-3t !ch3/ch//c(.)/ch//ch2 C5H7-5p !ch2(.)/ch2/ch2/c///ch C5H7-12-5p !ch2(.)/ch2/ch//c//ch2 C5H9# !.c(#1)h/ch2/ch2/ch2/ch2/1 C5H9 !(.)ch2/ch2/ch2/ch//ch2 RMCP1 !c(#1)h(.)/ch2/ch//ch/ch(/ch3)/1 RMCP2 !c(#1)h2/ch2/ch//ch/ch(/ch2(.))/1 RMCPY1 !c(#1)h2/ch(.)/ch//ch/ch(/ch3)/1 RMCPY2 !c(#1)h2/ch2/ch//ch/c(.)(/ch3)/1 RMCPD !c(#1)h//ch/ch//ch/ch(/ch2(.))/1 RMCPDY !c(#1)h//ch/ch//ch/c(.)(/ch3)/1 !*Especes ajoutées*! !mfC5H5C2H2 !c(#1)h//ch/ch//ch/c(/ch//c(.)h)&1 !C5H4CCH2 !c(#1)h//ch/ch//ch/c(//c//ch2)/1 !C5H5CCH !c(#1)h//ch/ch//ch/ch(/c///ch)/1 C6H5COCH3 !C6H5x/CO/CH3 C8H9#OOH !C6H5#ch(/ooh)/ch3 ! c(#1)h&ch&ch&ch&ch&c(/ch(/o/o/h)/ch3)&1 C8H9#O !C6H5#ch(/o(.))/ch3 !c(#1)h&ch&ch&ch&ch&c(/ch(/o(.))/ch3)&1 OOC6H4CH3 !o(.)/o/c(#1)&ch&ch&ch&ch&c(/ch3)&1 C6H5OCH2C6H5 !c(#1)h&ch&ch&ch&ch&c(/o/ch2/c(#2)&ch&ch&ch&ch&ch&2)&1 TolOCH2C6H5 !ch3/c(#1)&ch&ch&ch&ch&c(/o/ch2/c(#2)&ch&ch&ch&ch&ch&2)&1 PhenolCH2bz !h/o/c(#1)&ch&ch&ch&ch&c(/ch2/c(#2)&ch&ch&ch&ch&ch&2)&1 PhenolC2H4bz !h/o/c(#1)&ch&ch&ch&ch&c(/ch2/ch2/c(#2)&ch&ch&ch&ch&ch&2)&1 CH3bzOHCH2bz !h/o/c(#1)&ch&ch&c(/ch3)&ch&c(/ch2/c(#2)&ch&ch&ch&ch&ch&2)&1 Benzaldtol !c(#1)h&ch&ch&ch&ch&c(/c(//o)/o/c(#2)&ch&ch&c(/ch3)&ch&ch&2)&1 HOC6H4CHO !h/o/c(#1)&ch&ch&ch&c(/ch//o)&ch&1 C6H5C4H7 !c(#1)h&ch&ch&ch&ch&c(/ch2/ch2/ch//ch2)&1 naphthalene benzofuran C8H8O# ! c(#1)&c(#2)&ch&ch&ch&ch&1,1/o/ch2/ch2/2 C8H7O# ! c(#1)&c(#2)&ch&ch&ch&ch&1,1/o/ch(.)/ch2/2 C8H7O#-1 ! c(#1)&c(#2)&ch&ch&ch&ch&1,1/o/ch2/ch(.)/2 naphthyl indenyl indene cumene CH3styre C9H11#-1 C2H3C6H4CH2 phenanthrene C6H5CH2CHO !MECHANISM OF n DECANE! ! Primary molecules : ! Reactants: C10H22-1 ! n-decane C3H6O3KP ! ch3/c(//o)/ch2/o/oh Ketohydroperoxide C4H8O3KP C5H10O3KP C6H12O3KP C7H14O3KP C8H16O3KP C10H20O3KP C6H12Z C7H14Z C8H16Z C9H18Z C10H20Z C10H22O2P ! Hydroperoxide C3H6O2PZ C4H8O2PZ C5H10O2PZ C6H12O2PZ C9H18O2PZ C7H14O2PZ C8H16O2PZ C5H10Y C4H8OA ! butanal C10H20OA C3H6O2PY C10H20OK C8H16OA C4H8O2PY C7H14OA C6H12OA C5H10OA C8H16OK C5H10OK C6H12OK C7H14OK C3H8O2P C4H10OL C5H12 C6H14 C4H10O2P C8H18O2P C7H16O2P C6H14O2P C5H12O2P ! Secondary molecules : C9H18OA C3H6OLY C4H6OAY C4H8OLY C6H10Y2 C7H12Y2 C8H14Y2 C5H8OAY C5H10OLY C9H16Y2 C5H10O2PY C6H10OAY C6H12OLY C10H18Y2 C5H8OKZ C4H6OKZ ! Cyclic primary molecules : C3H6OE#3 C3H6OE#4 C4H8OE#3 C4H8OE#4 C4H8OE#5 C10H20OE#3 C10H20OE#4 C10H20OE#5 C10H20OE#6 C8H16OE#3 C8H16OE#4 C8H16OE#5 C8H16OE#6 C7H14OE#3 C7H14OE#4 C7H14OE#5 C7H14OE#6 C5H10OE#4 C6H12OE#3 C6H12OE#4 C6H12OE#5 C6H12OE#6 C5H10OE#3 C5H10OE#5 C5H10OE#6 ! Cyclic secondary molecules : C9H18OE#3 C10H18O4E#4KP C10H18O4E#5KP C10H18O4E#6KP ! Free radicals : !R21CH3OCO ! .c(//o)/o/ch3 non ut ds cette base !R22CO2H ! .c(//o)/oh non ut ds cette base !R23C2H3O2B ! .ch2/c(//o)/oh non ut ds cette base !R24C2H4OH ! .ch2/ch2/oh non ut ds cette base !R25C2H4OH ! .ch(/oh)/ch3 non ut ds cette base R26C10H21 ! .ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R27C10H21 ! .ch(/ch3)/ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R28C10H21 ! .ch(/ch2/ch3)/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R29C10H21 ! .ch(/ch2/ch2/ch3)/ch2/ch2/ch2/ch2/ch2/ch3 R30C10H21 ! .ch(/ch2/ch2/ch2/ch3)/ch2/ch2/ch2/ch2/ch3 R31C3H7O2U ! .o/o/ch2/ch2/ch3 R32C4H9O2U ! .o/o/ch2/ch2/ch2/ch3 R33C10H21O2U ! .o/o/ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R34C8H17 ! .ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R35C10H21O2U ! .o/o/ch(/ch3)/ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R36C7H15 ! .ch2/ch2/ch2/ch2/ch2/ch2/ch3 R37C10H21O2U ! .o/o/ch(/ch2/ch3)/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R38C6H13 ! .ch2/ch2/ch2/ch2/ch2/ch3 R39C10H21O2U ! .o/o/ch(/ch2/ch2/ch3)/ch2/ch2/ch2/ch2/ch2/ch3 R40C5H11 ! .ch2/ch2/ch2/ch2/ch3 R41C10H21O2U ! .o/o/ch(/ch2/ch2/ch2/ch3)/ch2/ch2/ch2/ch2/ch3 R42C3H7O2P ! .ch(/ch3)/ch2/o/oh R43C3H7O2P ! .ch2/ch2/ch2/o/oh R44C4H9O2P ! .ch(/ch2/o/oh)/ch2/ch3 R45C4H9O2P ! .ch(/ch3)/ch2/ch2/o/oh R46C4H9O2P ! .ch2/ch2/ch2/ch2/o/oh R47C10H21O2P ! .ch(/ch2/o/oh)/ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R48C10H21O2P ! .ch(/ch2/ch2/o/oh)/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R49C10H21O2P ! .ch(/ch2/ch2/ch2/o/oh)/ch2/ch2/ch2/ch2/ch2/ch3 R50C10H21O2P ! .ch(/ch2/ch2/ch2/ch2/o/oh)/ch2/ch2/ch2/ch2/ch3 R51C8H17O2U ! .o/o/ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R52C8H17 ! .ch(/ch2/ch2/ch3)/ch2/ch2/ch2/ch3 R53C8H17 ! .ch(/ch2/ch3)/ch2/ch2/ch2/ch2/ch3 R54C8H17 ! .ch(/ch3)/ch2/ch2/ch2/ch2/ch2/ch3 R55C10H21O2P ! .ch2/ch(/o/oh)/ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R56C10H21O2P ! .ch(/ch(/o/oh)/ch3)/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R57C10H21O2P ! .ch(/ch2/ch(/o/oh)/ch3)/ch2/ch2/ch2/ch2/ch2/ch3 R58C10H21O2P ! .ch(/ch2/ch2/ch(/o/oh)/ch3)/ch2/ch2/ch2/ch2/ch3 R59C10H21O2P ! .ch(/ch2/ch2/ch2/ch3)/ch2/ch2/ch2/ch(/o/oh)/ch3 R60C7H15O2U ! .o/o/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R61C7H15 ! .ch(/ch2/ch2/ch3)2 R62C7H15 ! .ch(/ch2/ch3)/ch2/ch2/ch2/ch3 R63C7H15 ! .ch(/ch3)/ch2/ch2/ch2/ch2/ch3 R64C10H21O2P ! .ch(/ch3)/ch(/o/oh)/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R65C10H21O2P ! .ch2/ch2/ch(/o/oh)/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R66C10H21O2P ! .ch(/ch(/o/oh)/ch2/ch3)/ch2/ch2/ch2/ch2/ch2/ch3 R67C10H21O2P ! .ch(/ch2/ch(/o/oh)/ch2/ch3)/ch2/ch2/ch2/ch2/ch3 R68C10H21O2P ! .ch(/ch2/ch2/ch2/ch3)/ch2/ch2/ch(/o/oh)/ch2/ch3 R69C10H21O2P ! .ch(/ch2/ch2/ch3)/ch2/ch2/ch2/ch(/o/oh)/ch2/ch3 R70C6H13O2U ! .o/o/ch2/ch2/ch2/ch2/ch2/ch3 R71C6H13 ! .ch(/ch2/ch3)/ch2/ch2/ch3 R72C6H13 ! .ch(/ch3)/ch2/ch2/ch2/ch3 R73C10H21O2P ! .ch(/ch2/ch3)/ch(/o/oh)/ch2/ch2/ch2/ch2/ch2/ch3 R74C10H21O2P ! .ch(/ch3)/ch2/ch(/o/oh)/ch2/ch2/ch2/ch2/ch2/ch3 R75C10H21O2P ! .ch2/ch2/ch2/ch(/o/oh)/ch2/ch2/ch2/ch2/ch2/ch3 R76C10H21O2P ! .ch(/ch(/o/oh)/ch2/ch2/ch3)/ch2/ch2/ch2/ch2/ch3 R77C10H21O2P ! .ch(/ch2/ch2/ch2/ch3)/ch2/ch(/o/oh)/ch2/ch2/ch3 R78C10H21O2P ! .ch(/ch2/ch2/ch3)/ch2/ch2/ch(/o/oh)/ch2/ch2/ch3 R79C10H21O2P ! .ch(/ch2/ch3)/ch2/ch2/ch2/ch(/o/oh)/ch2/ch2/ch3 R80C5H11O2U ! .o/o/ch2/ch2/ch2/ch2/ch3 R81C5H11 ! .ch(/ch3)/ch2/ch2/ch3 R82C10H21O2P ! .ch(/ch2/ch2/ch3)/ch(/o/oh)/ch2/ch2/ch2/ch2/ch3 R83C10H21O2P ! .ch(/ch2/ch3)/ch2/ch(/o/oh)/ch2/ch2/ch2/ch2/ch3 R84C10H21O2P ! .ch(/ch3)/ch2/ch2/ch(/o/oh)/ch2/ch2/ch2/ch2/ch3 R85C10H21O2P ! .ch2/ch2/ch2/ch2/ch(/o/oh)/ch2/ch2/ch2/ch2/ch3 R86C10H21O2P ! .ch(/ch2/ch2/ch2/ch3)/ch(/o/oh)/ch2/ch2/ch2/ch3 R87C10H21O2P ! .ch(/ch2/ch2/ch3)/ch2/ch(/o/oh)/ch2/ch2/ch2/ch3 R88C10H21O2P ! .ch(/ch2/ch3)/ch2/ch2/ch(/o/oh)/ch2/ch2/ch2/ch3 R89C10H21O2P ! .ch(/ch3)/ch2/ch2/ch2/ch(/o/oh)/ch2/ch2/ch2/ch3 R90C3H7O4UP ! .o/o/ch(/ch3)/ch2/o/oh R91C3H7O4UP ! .o/o/ch2/ch2/ch2/o/oh R92C4H9O4UP ! .o/o/ch(/ch2/o/oh)/ch2/ch3 R93C4H9O4UP ! .o/o/ch(/ch3)/ch2/ch2/o/oh R94C4H9O4UP ! .o/o/ch2/ch2/ch2/ch2/o/oh R95C4H9O2P ! .ch(/o/oh)/ch2/ch2/ch3 R96C10H21O4UP ! .o/o/ch(/ch2/o/oh)/ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R97C10H21O2P ! .ch(/ch2/ch2/ch2/ch3)/ch2/ch2/ch2/ch2/ch2/o/oh R98C10H21O2P ! .ch(/ch2/ch2/ch3)/ch2/ch2/ch2/ch2/ch2/ch2/o/oh R99C10H21O2P ! .ch(/ch2/ch3)/ch2/ch2/ch2/ch2/ch2/ch2/ch2/o/oh R100C10H21O4UP ! 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.o/o/ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch(/o/oh)/ch3 R226C8H17O2P ! .ch2/ch2/ch2/ch2/ch2/ch2/ch(/o/oh)/ch3 R227C10H21O4UP ! .o/o/c(/o/oh)(/ch3)/ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R228C3H7O4UP ! .o/o/ch2/ch(/o/oh)/ch3 R229C3H7O2U ! .o/o/ch(/ch3)2 R230C4H9O4UP ! .o/o/ch2/ch2/ch(/o/oh)/ch3 R231C4H9O2U ! .o/o/ch(/ch3)/ch2/ch3 R232C7H15O4UP ! .o/o/ch(/ch2/o/oh)/ch2/ch2/ch2/ch2/ch3 R233C7H15O2P ! .ch(/ch3)/ch2/ch2/ch2/ch2/ch2/o/oh R234C7H15O4UP ! .o/o/ch(/ch2/ch2/o/oh)/ch2/ch2/ch2/ch3 R235C7H15O4UP ! .o/o/ch(/ch2/ch2/ch3)/ch2/ch2/ch2/o/oh R236C7H15O4UP ! .o/o/ch(/ch2/ch3)/ch2/ch2/ch2/ch2/o/oh R237C7H15O2P ! .ch(/ch2/ch3)/ch(/o/oh)/ch2/ch2/ch3 R238C7H15O2P ! .ch(/ch3)/ch2/ch(/o/oh)/ch2/ch2/ch3 R239C7H15O2P ! .ch2/ch2/ch2/ch(/o/oh)/ch2/ch2/ch3 R240C7H15O2P ! .ch(/ch3)/ch(/o/oh)/ch2/ch2/ch2/ch3 R241C7H15O2P ! .ch(/ch2/ch2/ch3)/ch(/o/oh)/ch2/ch3 R242C7H15O2P ! .ch(/ch2/ch3)/ch2/ch(/o/oh)/ch2/ch3 R243C7H15O2P ! .ch(/ch3)/ch2/ch2/ch(/o/oh)/ch2/ch3 R244C7H15O2P ! .ch2/ch2/ch2/ch2/ch(/o/oh)/ch2/ch3 R245C7H15O2P ! .ch(/ch(/o/oh)/ch3)/ch2/ch2/ch2/ch3 R246C7H15O2P ! .ch(/ch2/ch2/ch3)/ch2/ch(/o/oh)/ch3 R247C7H15O2P ! .ch(/ch2/ch3)/ch2/ch2/ch(/o/oh)/ch3 R248C7H15O2P ! .ch(/ch3)/ch2/ch2/ch2/ch(/o/oh)/ch3 R249C10H21O4UP ! .o/o/ch(/ch2/ch3)/ch2/ch2/ch2/ch2/ch(/o/oh)/ch2/ch3 R250C6H13O2P ! .ch2/ch2/ch2/ch(/o/oh)/ch2/ch3 R251C8H17O4UP ! .o/o/ch(/o/oh)/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R252C10H21O4UP ! .o/o/ch(/ch3)/ch2/ch2/ch2/ch2/ch2/ch(/o/oh)/ch2/ch3 R253C10H21O4UP ! .o/o/ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch(/o/oh)/ch2/ch3 R254C8H17O2P ! .ch2/ch2/ch2/ch2/ch2/ch(/o/oh)/ch2/ch3 R255C3H7O4UP ! .o/o/ch(/o/oh)/ch2/ch3 R256C10H21O4UP ! .o/o/c(/o/oh)(/ch2/ch3)/ch2/ch2/ch2/ch2/ch2/ch2/ch3 R257C4H9O4UP ! .o/o/ch2/ch(/o/oh)/ch2/ch3 R258C5H11O4UP ! .o/o/ch2/ch2/ch(/o/oh)/ch2/ch3 R259C5H11O2U ! .o/o/ch(/ch2/ch3)2 R260C5H11O2P ! .ch(/ch3)/ch(/o/oh)/ch2/ch3 R261C6H13O4UP ! .o/o/ch(/ch2/o/oh)/ch2/ch2/ch2/ch3 R262C6H13O4UP ! .o/o/ch(/ch2/ch2/o/oh)/ch2/ch2/ch3 R263C6H13O4UP ! .o/o/ch(/ch2/ch3)/ch2/ch2/ch2/o/oh R264C6H13O4UP ! .o/o/ch(/ch3)/ch2/ch2/ch2/ch2/o/oh R265C6H13O2P ! .ch(/ch3)/ch(/o/oh)/ch2/ch2/ch3 R266C6H13O2P ! .ch(/ch2/ch3)/ch(/o/oh)/ch2/ch3 R267C6H13O2P ! .ch(/ch3)/ch2/ch(/o/oh)/ch2/ch3 R268C6H13O2P ! .ch(/ch(/o/oh)/ch3)/ch2/ch2/ch3 R269C6H13O2P ! .ch(/ch2/ch3)/ch2/ch(/o/oh)/ch3 R270C6H13O2P ! .ch(/ch3)/ch2/ch2/ch(/o/oh)/ch3 R271C10H21O4UP ! .o/o/ch(/ch3)/ch2/ch2/ch2/ch2/ch(/o/oh)/ch2/ch2/ch3 R272C7H15O4UP ! .o/o/ch(/o/oh)/ch2/ch2/ch2/ch2/ch2/ch3 R273C10H21O4UP ! .o/o/c(/o/oh)(/ch2/ch2/ch3)/ch2/ch2/ch2/ch2/ch2/ch3 R274C8H17O4UP ! .o/o/ch2/ch(/o/oh)/ch2/ch2/ch2/ch2/ch2/ch3 R275C8H17O2P ! .ch(/ch3)/ch2/ch2/ch2/ch2/ch(/o/oh)/ch3 R276C10H21O4UP ! .o/o/ch2/ch2/ch2/ch2/ch2/ch2/ch(/o/oh)/ch2/ch2/ch3 R277C5H11O4UP ! .o/o/ch2/ch(/o/oh)/ch2/ch2/ch3 R278C5H11O2P ! .ch(/ch3)/ch2/ch(/o/oh)/ch3 R279C6H13O4UP ! .o/o/ch2/ch2/ch(/o/oh)/ch2/ch2/ch3 R280C5H11O4UP ! .o/o/ch(/ch2/o/oh)/ch2/ch2/ch3 R281C5H11O4UP ! .o/o/ch(/ch2/ch3)/ch2/ch2/o/oh R282C5H11O4UP ! .o/o/ch(/ch3)/ch2/ch2/ch2/o/oh R283C5H11O4UP ! .o/o/ch2/ch2/ch2/ch2/ch2/o/oh R284C5H11O2P ! .ch(/ch2/ch3)/ch(/o/oh)/ch3 R285C10H21O4UP ! .o/o/ch2/ch2/ch2/ch2/ch2/ch(/o/oh)/ch2/ch2/ch2/ch3 R286C6H13O4UP ! .o/o/ch(/o/oh)/ch2/ch2/ch2/ch2/ch3 R287C10H21O4UP ! .o/o/c(/o/oh)(/ch2/ch2/ch2/ch3)/ch2/ch2/ch2/ch2/ch3 R288C7H15O4UP ! .o/o/ch2/ch(/o/oh)/ch2/ch2/ch2/ch2/ch3 R289C8H17O4UP ! .o/o/ch2/ch2/ch(/o/oh)/ch2/ch2/ch2/ch2/ch3 R290C5H11O4UP ! .o/o/ch(/o/oh)/ch2/ch2/ch2/ch3 R291C6H13O4UP ! .o/o/ch2/ch(/o/oh)/ch2/ch2/ch2/ch3 R292C7H15O4UP ! .o/o/ch2/ch2/ch(/o/oh)/ch2/ch2/ch2/ch3 R293C6H13O4UP ! .o/o/ch2/ch2/ch2/ch2/ch2/ch2/o/oh R294C7H15O4UP ! .o/o/ch2/ch2/ch2/ch2/ch2/ch2/ch2/o/oh R295C8H17O4UP ! .o/o/ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch2/o/oh R296C8H17O4UP ! .o/o/ch(/ch2/ch3)/ch2/ch2/ch2/ch2/ch2/o/oh R297C8H17O4UP ! .o/o/ch(/ch3)/ch2/ch2/ch2/ch2/ch2/ch2/o/oh R298C8H17O4UP ! .o/o/ch(/ch2/ch3)/ch(/o/oh)/ch2/ch2/ch2/ch3 R299C8H17O4UP ! .o/o/ch(/ch3)/ch2/ch(/o/oh)/ch2/ch2/ch2/ch3 R300C8H17O4UP ! .o/o/ch2/ch2/ch2/ch(/o/oh)/ch2/ch2/ch2/ch3 R301C8H17O2P ! .c(/o/oh)(/ch2/ch2/ch3)/ch2/ch2/ch2/ch3 R302C8H17O4UP ! .o/o/ch(/ch2/ch2/ch3)/ch(/o/oh)/ch2/ch2/ch3 R303C8H17O4UP ! .o/o/ch(/ch2/ch3)/ch2/ch(/o/oh)/ch2/ch2/ch3 R304C8H17O4UP ! .o/o/ch(/ch3)/ch2/ch2/ch(/o/oh)/ch2/ch2/ch3 R305C8H17O4UP ! .o/o/ch2/ch2/ch2/ch2/ch(/o/oh)/ch2/ch2/ch3 R306C8H17O4UP ! .o/o/ch(/ch3)/ch(/o/oh)/ch2/ch2/ch2/ch2/ch3 R307C8H17O4UP ! .o/o/ch(/ch(/o/oh)/ch2/ch3)/ch2/ch2/ch2/ch3 R308C8H17O4UP ! .o/o/ch(/ch2/ch2/ch3)/ch2/ch(/o/oh)/ch2/ch3 R309C8H17O4UP ! .o/o/ch(/ch2/ch3)/ch2/ch2/ch(/o/oh)/ch2/ch3 R310C8H17O2P ! .c(/o/oh)(/ch2/ch3)/ch2/ch2/ch2/ch2/ch3 R311C8H17O4UP ! .o/o/ch(/ch3)/ch2/ch2/ch2/ch(/o/oh)/ch2/ch3 R312C8H17O4UP ! .o/o/ch(/ch(/o/oh)/ch3)/ch2/ch2/ch2/ch2/ch3 R313C8H17O4UP ! .o/o/ch(/ch2/ch(/o/oh)/ch3)/ch2/ch2/ch2/ch3 R314C8H17O4UP ! .o/o/ch(/ch2/ch2/ch3)/ch2/ch2/ch(/o/oh)/ch3 R315C8H17O2P ! .c(/o/oh)(/ch3)/ch2/ch2/ch2/ch2/ch2/ch3 R316C8H17O4UP ! .o/o/ch(/ch2/ch3)/ch2/ch2/ch2/ch(/o/oh)/ch3 R317C5H11O4UP ! .o/o/ch2/ch2/ch2/ch(/o/oh)/ch3 R318C5H11O2P ! .c(/o/oh)(/ch3)/ch2/ch2/ch3 R319C6H13O4UP ! .o/o/ch2/ch2/ch2/ch2/ch(/o/oh)/ch3 R320C6H13O2P ! .c(/o/oh)(/ch3)/ch2/ch2/ch2/ch3 R321C7H15O4UP ! .o/o/ch2/ch2/ch2/ch2/ch2/ch(/o/oh)/ch3 R322C7H15O2P ! .c(/o/oh)(/ch3)/ch2/ch2/ch2/ch2/ch3 R323C8H17O4UP ! .o/o/ch2/ch2/ch2/ch2/ch2/ch2/ch(/o/oh)/ch3 R324C3H7 ! .ch(/ch3)2 R325C4H9O2P ! .ch(/ch3)/ch(/o/oh)/ch3 R326C4H9 ! .ch(/ch3)/ch2/ch3 R327C7H15O4UP ! .o/o/ch(/ch3)/ch2/ch2/ch2/ch2/ch2/o/oh R328C7H15O4UP ! .o/o/ch(/ch2/ch3)/ch(/o/oh)/ch2/ch2/ch3 R329C7H15O4UP ! .o/o/ch(/ch3)/ch2/ch(/o/oh)/ch2/ch2/ch3 R330C7H15O4UP ! .o/o/ch2/ch2/ch2/ch(/o/oh)/ch2/ch2/ch3 R331C7H15O2P ! .c(/o/oh)(/ch2/ch2/ch3)2 R332C7H15O4UP ! .o/o/ch(/ch3)/ch(/o/oh)/ch2/ch2/ch2/ch3 R333C7H15O4UP ! .o/o/ch(/ch2/ch2/ch3)/ch(/o/oh)/ch2/ch3 R334C7H15O4UP ! .o/o/ch(/ch2/ch3)/ch2/ch(/o/oh)/ch2/ch3 R335C7H15O4UP ! .o/o/ch(/ch3)/ch2/ch2/ch(/o/oh)/ch2/ch3 R336C7H15O2P ! .c(/o/oh)(/ch2/ch3)/ch2/ch2/ch2/ch3 R337C7H15O4UP ! .o/o/ch2/ch2/ch2/ch2/ch(/o/oh)/ch2/ch3 R338C7H15O4UP ! .o/o/ch(/ch(/o/oh)/ch3)/ch2/ch2/ch2/ch3 R339C7H15O4UP ! .o/o/ch(/ch2/ch2/ch3)/ch2/ch(/o/oh)/ch3 R340C7H15O4UP ! .o/o/ch(/ch2/ch3)/ch2/ch2/ch(/o/oh)/ch3 R341C7H15O4UP ! .o/o/ch(/ch3)/ch2/ch2/ch2/ch(/o/oh)/ch3 R342C6H13O4UP ! .o/o/ch2/ch2/ch2/ch(/o/oh)/ch2/ch3 R343C6H13O2P ! .c(/o/oh)(/ch2/ch3)/ch2/ch2/ch3 R344C8H17O4UP ! .o/o/ch2/ch2/ch2/ch2/ch2/ch(/o/oh)/ch2/ch3 R345C5H11 ! .ch(/ch2/ch3)2 R346C5H11O4UP ! .o/o/ch(/ch3)/ch(/o/oh)/ch2/ch3 R347C6H13O4UP ! .o/o/ch(/ch3)/ch(/o/oh)/ch2/ch2/ch3 R348C6H13O4UP ! .o/o/ch(/ch2/ch3)/ch(/o/oh)/ch2/ch3 R349C6H13O4UP ! .o/o/ch(/ch3)/ch2/ch(/o/oh)/ch2/ch3 R350C6H13O4UP ! .o/o/ch(/ch(/o/oh)/ch3)/ch2/ch2/ch3 R351C6H13O4UP ! .o/o/ch(/ch2/ch3)/ch2/ch(/o/oh)/ch3 R352C6H13O4UP ! .o/o/ch(/ch3)/ch2/ch2/ch(/o/oh)/ch3 R353C8H17O4UP ! .o/o/ch(/ch3)/ch2/ch2/ch2/ch2/ch(/o/oh)/ch3 R354C5H11O4UP ! .o/o/ch(/ch3)/ch2/ch(/o/oh)/ch3 R355C5H11O4UP ! .o/o/ch(/ch2/ch3)/ch(/o/oh)/ch3 R356C8H17O4UP ! .o/o/c(/o/oh)(/ch2/ch2/ch3)/ch2/ch2/ch2/ch3 R357C8H17O4UP ! .o/o/c(/o/oh)(/ch2/ch3)/ch2/ch2/ch2/ch2/ch3 R358C8H17O4UP ! .o/o/c(/o/oh)(/ch3)/ch2/ch2/ch2/ch2/ch2/ch3 R359C5H11O4UP ! .o/o/c(/o/oh)(/ch3)/ch2/ch2/ch3 R360C6H13O4UP ! .o/o/c(/o/oh)(/ch3)/ch2/ch2/ch2/ch3 R361C7H15O4UP ! .o/o/c(/o/oh)(/ch3)/ch2/ch2/ch2/ch2/ch3 R362C4H9O4UP ! .o/o/ch(/ch3)/ch(/o/oh)/ch3 R363C7H15O4UP ! .o/o/c(/o/oh)(/ch2/ch2/ch3)2 R364C7H15O4UP ! .o/o/c(/o/oh)(/ch2/ch3)/ch2/ch2/ch2/ch3 R365C6H13O4UP ! .o/o/c(/o/oh)(/ch2/ch3)/ch2/ch2/ch3 R366C9H19 ! .ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch2/ch3 !Cyclic free radicals: ! lumped Free radicals : RC3H5O RC4H7O RC10H19O RC8H15O RC7H13O RC6H11O RC5H9O RC3H5O3 RC9H17O RC4H7O3 RC10H19O3 RC8H15O3 RC7H13O3 RC6H11O3 RC5H9O3 RC9H17O3 ! lumped Cyclic free radicals : C10H19OE#4 C10H19OE#5 C10H19OE#6 C10H19O3E#4U C10H19O3E#5U C10H19O3E#6U C10H19O3E#4P C10H19O3E#5P C10H19O3E#6P C10H19O5E#4UP C10H19O5E#5UP C10H19O5E#6UP EnD THERMO ALL 300.000 1000.000 5000.000 !especes excitees! OHE C 0H 1O 1 G 0300.00 5000.00 1000.00 1 3.04144E+00 6.51385E-04 -1.91218E-08 -1.04196E-13 4.00330E-17 2 5.17400E+04 4.81762E+00 3.67780E+00 -2.14153E-04 5.70231E-08 3 1.71404E-10 -1.84629E-14 5.17400E+04 1.19670E+00 4 CHE C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.10500000E+06 0.09178373E+02 0.03200202E+02 0.02072876E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.10500000E+06 0.03331588E+02 4 !*Especes ajoutées*! C6H5OOH mf-burcat T03/06C 6.H 6.O 2. 0.G 200.000 6000.000 1000. 1 1.61396041E+01 2.08447848E-02-7.64070773E-06 1.24667046E-09-7.51132000E-14 2 -7.68952573E+03-5.95754960E+01 2.63159057E-01 4.23800271E-02 3.05412431E-05 3 -8.13196326E-08 3.86504418E-11-2.41155401E+03 2.73095957E+01-3.22058666E+02 4 C5H4CCH2 cbd-qb3 pag C 7H 6 0 0G 300.000 5000.000 1396.000 1 1.68121948E+01 1.68679712E-02-5.85620989E-06 9.18454953E-10-5.36680000E-14 2 3.60029314E+04-6.67439600E+01-3.88857913E+00 7.16285896E-02-6.27290636E-05 3 2.81593703E-08-5.06188863E-12 4.25632251E+04 4.21812285E+01 4 C5H5CCH cbd-qb3 pag C 7H 6 0 0G 300.000 5000.000 1397.000 1 1.68972508E+01 1.67331982E-02-5.79543147E-06 9.07443659E-10-5.29640367E-14 2 4.09232497E+04-6.70082451E+01-3.90528821E+00 7.27894554E-02-6.51288475E-05 3 2.98127578E-08-5.44054969E-12 4.74164546E+04 4.20935797E+01 4 C5H5C2H2 QB3-MF-11 C 7H 7O 0 G 0300.00 5000.00 1000.00 1 1.41364054E+01 2.38239499E-02-9.28122955E-06 1.65804186E-09-1.11439321E-13 2 5.14158755E+04-4.92894686E+01-5.87696103E+00 8.55461929E-02-7.96174009E-05 3 3.51343250E-08-5.01001292E-12 5.66076790E+04 5.24499022E+01 4 C6H5COCH3 MF THERGAS C 8H 8O 1 G 0300.00 5000.00 1000.00 1 0.17828882E+02 0.27116600E-01-0.95296928E-05 0.15572350E-08-0.97619056E-13 2 -0.21163535E+05-0.68653084E+02-0.18458074E+01 0.75013384E-01-0.46304511E-04 3 0.88066798E-08 0.11858624E-11-0.15248022E+05 0.35008129E+02 4 C8H9#OOH MF THERGAS C 8H 10O 2 G 0300.00 5000.00 1000.00 1 -0.31565318E+01 0.72488472E-01-0.31781656E-04 0.60659939E-08-0.42418182E-12 2 -0.75729609E+04 0.52722046E+02-0.80470219E+01 0.11141342E+00-0.84831234E-04 3 0.23181402E-07 0.13341983E-11-0.90922773E+04 0.67959465E+02 4 C8H9#O MF THERGAS C 8H 9O 1 G 0300.00 5000.00 1000.00 1 -0.26841152E+01 0.63683085E-01-0.26554239E-04 0.48910964E-08-0.33337355E-12 2 0.11209342E+05 0.45193958E+02-0.10515040E+02 0.10946906E+00-0.87473454E-04 3 0.28099876E-07-0.67344112E-12 0.10719505E+05 0.76310471E+02 4 C6H5OCH2C6H5 MF THERGAS C 13H 12O 1 G 0300.00 5000.00 1000.00 1 -0.63886577E+00 0.89705884E-01-0.38932521E-04 0.73697382E-08-0.51188193E-12 2 0.89398828E+03 0.37745117E+02-0.13924475E+02 0.14704998E+00-0.10288922E-03 3 0.23434016E-07 0.31243096E-11 0.20831367E+04 0.97889290E+02 4 TolOCH2C6H5 MF THERGAS C 14H 14O 1 G 0300.00 5000.00 1000.00 1 0.73168926E+01 0.84610440E-01-0.34892913E-04 0.63693735E-08-0.43093716E-12 2 -0.61409961E+04-0.40394058E+01-0.13099327E+02 0.15216646E+00-0.98755765E-04 3 0.17854818E-07 0.46560819E-11-0.21039302E+04 0.96266014E+02 4 PhenolCH2bz MF THERGAS C 13H 12O 1 G 0300.00 5000.00 1000.00 1 0.53753876E+02 0.18723633E-02-0.61383815E-07-0.23911903E-11 0.33685039E-15 2 -0.25817414E+05-0.26792435E+03-0.65297952E+01 0.11671037E+00-0.62773179E-04 3 0.69906072E-08 0.11599543E-11-0.40289893E+04 0.62397514E+02 4 PhenolC2H4bz MF THERGAS C 14H 14O 1 G 0300.00 5000.00 1000.00 1 0.59948162E+02 0.26446667E-02-0.13923673E-06 0.49298747E-11-0.12657805E-15 2 -0.31173285E+05-0.29929779E+03-0.44142666E+01 0.12597758E+00-0.69533759E-04 3 0.10197517E-07 0.23010318E-12-0.79399980E+04 0.53211372E+02 4 CH3bzOHCH2bz MF THERGAS C 14H 15O 1 G 0300.00 5000.00 1000.00 1 0.80085793E+01 0.81080563E-01-0.32634987E-04 0.58541256E-08-0.39108004E-12 2 -0.10935330E+05-0.76485977E+01-0.99764366E+01 0.14664446E+00-0.10324772E-03 3 0.27777155E-07 0.59959589E-12-0.78735742E+04 0.78774628E+02 4 Benzaldtol MF THERGAS C 14H 12O 2 G 0300.00 5000.00 1000.00 1 0.23387709E+02 0.53010050E-01-0.19097548E-04 0.31647776E-08-0.19974926E-12 2 -0.33023887E+05-0.90250610E+02-0.99071035E+01 0.13826986E+00-0.85146399E-04 3 0.12299934E-07 0.46802280E-11-0.23602482E+05 0.83241371E+02 4 HOC6H4CHO MF THERGAS C 7H 6O 2 G 0300.00 5000.00 1000.00 1 0.26187965E+02 0.12539596E-01-0.39235060E-05 0.59002020E-09-0.34898333E-13 2 -0.37664734E+05-0.11374477E+03-0.24476035E+01 0.74593887E-01-0.45657820E-04 3 0.78774445E-08 0.98480870E-12-0.28170668E+05 0.40191536E+02 4 C6H5C4H7 MF THERGAS C 10H 12O 0 G 0300.00 5000.00 1000.00 1 0.21914558E+02 0.33905298E-01-0.11222520E-04 0.17528664E-08-0.10622979E-12 2 0.29861094E+04-0.88769554E+02-0.40086384E+01 0.94950438E-01-0.55835400E-04 3 0.91944425E-08 0.19153808E-11 0.10992979E+05 0.48576912E+02 4 naphthalene MF BURCAT C 10H 8 0 0G 200.000 6000.000 1000. 1 1.86129884E+01 3.04494175E-02-1.11224825E-05 1.81615474E-09-1.09601281E-13 2 8.91578988E+03-8.00230396E+01-1.04919475E+00 4.62970781E-02 7.07591636E-05 3 -1.38408111E-07 6.20475407E-11 1.59848987E+04 3.02121626E+01 1.81107678E+04 4 A2C2H 0C 12H 8O 0 G 0200.00 6000.00 1 Slavinskaya09 2.34108373E+01 3.12979308E-02-1.13777419E-05 1.85217551E-09-1.11546889E-13 2 3.49196941E+04-1.00594596E+02-2.59169367E+00 8.63306190E-02-1.76590976E-05 3 -5.26006488E-08 3.15924760E-11 4.27720678E+04 3.73574503E+01 4.55914299E+04 4 A2CH3 0C 11H 10O 0 G 0200.00 6000.00 1 Slavinskaya09 2.17939213E+01 3.60214098E-02-1.33228698E-05 2.19304403E-09-1.33071380E-13 2 3.16261439E+03-9.48675403E+01-1.03043715E+00 6.03358177E-02 5.45655719E-05 3 -1.22769251E-07 5.54507327E-11 1.13241014E+04 3.22970611E+01 1.39642625E+04 4 A2CH2 0C 11H 9O 0 G 0200.00 6000.00 1 Slavinskaya09 2.18977539E+01 3.26102636E-02-1.18401218E-05 1.92574628E-09-1.15903442E-13 2 2.24571098E+04-9.41050741E+01-2.53234304E+00 7.32920338E-02 2.02974707E-05 3 -9.36547823E-08 4.70753594E-11 3.02906705E+04 3.79638513E+01 3.28097266E+04 4 phenanthrene 0C 14H 10O 0 G 0200.00 6000.00 1 Slavinskaya09 0.26602474E+02 0.39769744E-01-0.14572026E-04 0.23843296E-08-0.14409548E-12 2 0.12132838E+05-0.12266672E+03-0.33646717E+01 0.85073271E-01 0.37531110E-04 3 -0.12664499E-06 0.61445705E-10 0.22019878E+05 0.40596218E+02 0.24908263E+05 4 A2R5 0C 12H 8O 0 G 0300.00 5000.00 1!Slavinskaya09,Burcat 2007 1.93183637E+01 3.90205238E-02-1.63352587E-05 3.10041991E-09-2.19199281E-13 2 2.15445149E+04-8.32372261E+01-2.81264181E+00 7.04681002E-02 3.15341955E-05 3 -1.05176189E-07 5.08713845E-11 2.88462829E+04 3.75755975E+01 3.12345526E+04 4 indenyl 0C 9H 7O 0 G 300.000 5000.000 1000. 1 1.59706473E+01 2.86651352E-02-1.12949950E-05 2.03414690E-09-1.37519923E-13 2 2.48192174E+04-6.29027317E+01-8.19315997E+00 9.69513671E-02-7.78644905E-05 3 2.41142048E-08 1.64713468E-13 3.14272288E+04 6.15513565E+01 4 naphthyl 0C 10H 7O 0 G 200.000 6000.000 1000. 1 !Base burcat! 1.83535073E+01 2.77474314E-02-1.00885968E-05 1.64229575E-09-9.89002001E-14 2 3.89261241E+04-7.48978150E+01-1.89559772E+00 5.83077290E-02 2.79388931E-05 3 -9.14375172E-08 4.46422302E-11 4.55409775E+04 3.52453263E+01 4 C8H7O#-1 THERGAS 0C 8H 7O 1 G 0300.00 5000.00 1000.00 1 0.36577377E+01 0.48040181E-01-0.19457286E-04 0.35114045E-08-0.23589068E-12 2 0.52084609E+04-0.30909843E+01-0.60815744E+01 0.89198485E-01-0.67060450E-04 3 0.19099829E-07 0.30027036E-12 0.62320034E+04 0.41498894E+02 4 benzofuran BURCAT 0C 8H 6O 1 G 200.000 6000.00 1000.00 1 1.61267559E+01 2.42942790E-02-8.82919089E-06 1.43722155E-09-8.65592465E-14 2 -5.74867958E+03-6.40564836E+01-7.85221476E-01 3.96432449E-02 5.69751746E-05 3 -1.14831806E-07 5.19411145E-11 2.15748538E+02 3.02655928E+01 4 C8H8O# FOURNET 0C 8H 8O 1 G 0300.00 5000.00 1000.00 1 1.50839842E+01 3.25092066E-02-1.28403261E-05 2.31578474E-09-1.56702946E-13 2 -1.33912799E+04-5.85151857E+01-5.96220908E+00 8.15010579E-02-3.93920844E-05 3 -1.07682941E-08 1.14611472E-11-7.06811930E+03 5.25774976E+01 4 C8H7O# THERGAS 0C 8H 7O 1 G 0300.00 5000.00 1000.00 1 0.39498155E+01 0.47736809E-01-0.19333373E-04 0.34884815E-08-0.23430105E-12 2 0.10867305E+05-0.46506844E+01-0.64320035E+01 0.91989711E-01-0.72167728E-04 3 0.22816783E-07-0.66101562E-12 0.11987392E+05 0.42892570E+02 4 indene 0C 9H 8O 0 G 300.000 5000.000 1000.00 1 1.53776039E+01 3.21363915E-02-1.26700376E-05 2.28233298E-09-1.54312315E-13 2 1.08872191E+04-6.10238903E+01-7.49357917E+00 9.07281156E-02-5.76486055E-05 3 4.69816415E-09 6.61632944E-12 1.74727480E+04 5.83347582E+01 4 OOC6H4CH3 FAUX 0C 7H 7O 2 G 0300.00 5000.00 1000.00 1 !attention thermo fausse 1.53776039E+01 3.21363915E-02-1.26700376E-05 2.28233298E-09-1.54312315E-13 2 1.08872191E+04-6.10238903E+01-7.49357917E+00 9.07281156E-02-5.76486055E-05 3 4.69816415E-09 6.61632944E-12 1.74727480E+04 5.83347582E+01 4 cumene 0C 9H 12O 0 G 0300.00 5000.00 1000.00 1 0.16221073E+02 0.39657544E-01-0.14122924E-04 0.23296629E-08-0.14701162E-12 2 -0.77848418E+04-0.61098145E+02-0.52103133E+01 0.95287584E-01-0.59495935E-04 3 0.11685747E-07 0.16412634E-11-0.17408159E+04 0.50435326E+02 4 C9H11#-1 0C 9H 11O 0G 0300.00 5000.00 1000.00 1 0.18773472E+02 0.32017492E-01-0.10167760E-04 0.15489963E-08-0.92642365E-13 2 0.15833068E+05-0.71929497E+02-0.61953192E+01 0.10511646E+00-0.89499430E-04 3 0.40374015E-07-0.77179487E-11 0.22515070E+05 0.56080315E+02 4 CH3styre 0C 9H 10O 0G 0300.00 5000.00 1000.00 1 ! KINGAS -0.64905424E+01 0.74284628E-01-0.32960350E-04 0.63375678E-08-0.44518054E-12 2 0.15234238E+05 0.65877571E+02-0.45196443E+01 0.92458449E-01-0.64155669E-04 3 0.13829308E-07 0.29229772E-11 0.12028299E+05 0.46347641E+02 4 C2H3C6H4CH2 0C 9H 9O 0 G 0300.00 5000.00 1000.00 1 1.70648122E+01 3.28892095E-02-1.28323249E-05 2.29479720E-09-1.54348164E-13 2 2.48599234E+04-6.61223497E+01-5.67362805E+00 9.67482623E-02-7.49811328E-05 3 2.31114824E-08-1.30018265E-14 3.11297550E+04 5.11628285E+01 4 C6H5CH2CHO roda 0C 8H 8O 1 G 0300.00 5000.00 1000.00 1 0.36780437E+02-0.43310081E-02 0.48277348E-05-0.12297610E-08 0.10114482E-12 2 -0.21796547E+05-0.17331140E+03 0.40768035E-01 0.61660051E-01-0.23909257E-04 3 -0.23290552E-08 0.82279073E-12-0.83429141E+04 0.29040709E+02 4 C6H5CH2CO C 8H 7O 1G 0300.00 5000.00 1000.00 1 0.83566151E+01 0.37099533E-01-0.13471239E-04 0.22472100E-08-0.14262159E-12 2 0.74995391E+04-0.11978180E+02-0.41511149E+01 0.78861803E-01-0.59583464E-04 3 0.21248246E-07-0.23159872E-11 0.10181288E+05 0.49925659E+02 4 AR 120186AR 1 G 0300.00 5000.00 1000.00 1 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4 N2 Ranzi 0N 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 2.9266400E+00 1.4879770E-03 -5.6847603E-07 1.0097040E-10 -6.7533509E-15 2 -922.76760E+00 5.9805290E+00 3.2986770E+00 1.4082399E-03 -3.9632218E-06 3 5.6415148E-09 -2.4448540E-12 -1020.9000E00 3.9503720E+00 4 HE Ranzi 0HE 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 3.1250000E+00 -1.4062505E-03 9.3750049E-07 -1.5625008E-10 0.0000000E+00 2 -940.68700E+00 -2.4124130E+00 2.5000000E+00 0.0000000E+00 0.0000000E+00 3 0.0000000E+00 0.0000000E+00 -745.37510E+00 0.9153489E+00 4 B1O O 1 G 0300.00 5000.00 1000.00 1 0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2 0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3 -0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 B2CO C 1O 1 G 0300.00 5000.00 1000.00 1 0.03025078E+02 0.01442689E-01-0.05630828E-05 0.01018581E-08-0.06910952E-13 2 -0.01426835E+06 0.06108218E+02 0.03262452E+02 0.01511941E-01-0.03881755E-04 3 0.05581944E-07-0.02474951E-10-0.01431054E+06 0.04848897E+02 4 B3C C 1 G 0300.00 5000.00 1000.00 1 0.02602087E+02-0.01787081E-02 0.09087041E-06-0.01149933E-09 0.03310844E-14 2 0.08542154E+06 0.04195177E+02 0.02498585E+02 0.08085777E-03-0.02697697E-05 3 0.03040729E-08-0.01106652E-11 0.08545878E+06 0.04753459E+02 4 B4CH C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.07086723E+06 0.09178373E+02 0.03200202E+02 0.02072876E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331588E+02 4 B5CH2 CH2t C 1H 2 G 0300.00 5000.00 1000.00 1 0.03636408E+02 0.01933057E-01-0.01687016E-05-0.01009899E-08 0.01808256E-12 2 0.04534134E+06 0.02156561E+02 0.03762237E+02 0.01159819E-01 0.02489585E-05 3 0.08800836E-08-0.07332435E-11 0.04536791E+06 0.01712578E+02 4 B6CH2 CH2s C 1H 2 G 0300.00 5000.00 1000.00 1 0.03552889E+02 0.02066788E-01-0.01914116E-05-0.01104673E-08 0.02021350E-12 2 0.04984975E+06 0.01686570E+02 0.03971265E+02-0.01699089E-02 0.01025369E-04 3 0.02492551E-07-0.01981266E-10 0.04989368E+06 0.05753207E+00 4 H2 C 0H 2O 0 G 0300.00 5000.00 1000.00 1 2.50170E+00 1.78083E-03 -7.80013E-07 1.48437E-10 -1.03401E-14 2 -6.86891E+02 1.25553E+00 3.43853E+00 1.44314E-04 -1.08191E-07 3 2.16839E-10 -5.54307E-14 -1.03749E+03 -3.92682E+00 4 H2O C 0H 2O 1 G 0300.00 5000.00 1000.00 1 2.68039E+00 3.09623E-03 -9.31393E-07 1.34865E-10 -7.70007E-15 2 -2.99236E+04 6.77857E+00 3.97559E+00 -4.41834E-04 2.45596E-06 3 -1.24431E-09 2.26702E-13 -3.02810E+04 7.71523E-02 4 O2 C 0H 0O 2 G 0300.00 5000.00 1000.00 1 3.19345E+00 1.56657E-03 -6.90657E-07 1.32082E-10 -9.23577E-15 2 -1.05228E+03 5.96618E+00 3.08809E+00 1.60342E-03 -5.34550E-07 3 2.80793E-11 2.98899E-15 -9.93828E+02 6.61069E+00 4 H2O2 C 0H 2O 2 G 0300.00 5000.00 1000.00 1 5.20269E+00 3.07820E-03 -8.47786E-07 1.14867E-10 -6.24436E-15 2 -1.81737E+04 -2.81106E+00 2.79724E+00 9.30806E-03 -3.27081E-06 3 -3.91853E-09 2.63341E-12 -1.75951E+04 9.47142E+00 4 CH4 C 1H 4O 0 G 0300.00 5000.00 1000.00 1 1.61991E+00 1.03080E-02 -3.71228E-06 6.14185E-10 -3.86748E-14 2 -1.00748E+04 9.98982E+00 2.31954E+00 6.54738E-03 -7.48051E-07 3 2.60912E-09 -1.95537E-12 -9.99764E+03 7.24965E+00 4 HCHO MF-2011 C 1H 2O 1 G 0300.00 5000.00 1017.00 1 2.9042036E+00 6.64407E-03 -2.45282E-06 4.12836E-10 -2.63040E-14 2 -1.4432197E+04 7.5065143E+00 2.41049E+00 7.02041E-03 -4.22947E-06 3 4.40116E-09 -2.12647E-12 -1.41114E+04 1.06246E+01 4 CH3OH C 1H 4O 1 G 0300.00 5000.00 1000.00 1 3.27626E+00 1.05432E-02 -3.54918E-06 5.58743E-10 -3.39236E-14 2 -2.58917E+04 6.60656E+00 1.85957E+00 1.25312E-02 -4.47107E-06 3 1.73293E-09 -8.71066E-13 -2.52879E+04 1.46835E+01 4 CO2 C 1H 0O 2 G 0300.00 5000.00 1000.00 1 2.73827E+00 6.09914E-03 -2.81755E-06 5.57282E-10 -3.99470E-14 2 -4.82637E+04 8.67355E+00 2.67844E+00 6.31159E-03 1.20975E-06 3 -7.46647E-09 3.79399E-12 -4.84134E+04 8.57691E+00 4 CH3OOH C 1H 4O 2 G 0300.00 5000.00 1000.00 1 6.37596E+00 1.07372E-02 -3.68666E-06 5.88827E-10 -3.61266E-14 2 -1.84341E+04 -6.12840E+00 3.09218E+00 1.80223E-02 -7.11862E-06 3 -1.47978E-09 1.45517E-12 -1.74300E+04 1.13028E+01 4 C2H2 C 2H 2O 0 G 0300.00 5000.00 1000.00 1 -0.11480273E+00 0.13168588E-01-0.61598394E-05 0.12302701E-08-0.88870914E-13 2 0.27434125E+05 0.22531734E+02 0.23649659E+01 0.12770317E-01-0.10709240E-04 3 0.34458529E-08 0.11729334E-12 0.26074828E+05 0.72850056E+01 4 C2H4Z C 2H 4O 0 G 0300.00 5000.00 1000.00 1 3.99720E-01 1.67299E-02 -6.80909E-06 1.22922E-09 -8.23928E-14 2 5.63749E+03 1.97729E+01 1.31810E+00 1.44460E-02 -2.74335E-06 3 -3.10835E-09 1.52772E-12 5.26817E+03 1.47233E+01 4 C2H6 C 2H 6O 0 G 0300.00 5000.00 1000.00 1 3.94109E-01 2.11928E-02 -8.08560E-06 1.39339E-09 -9.03005E-14 2 -1.10714E+04 1.96366E+01 9.75454E-01 1.88110E-02 -1.46453E-06 3 -6.38247E-09 2.84067E-12 -1.13111E+04 1.65514E+01 4 CH2COZ C 2H 2O 1 G 0300.00 5000.00 1000.00 1 5.35267E+00 6.94209E-03 -2.50061E-06 4.13231E-10 -2.59692E-14 2 -7.81007E+03 -3.80283E+00 2.99539E+00 1.23540E-02 -4.06499E-06 3 -3.34608E-09 2.24152E-12 -7.15097E+03 8.53716E+00 4 CH3CHO C 2H 4O 1 G 0300.00 5000.00 1000.00 1 0.43235660E+01 0.13365114E-01-0.48470406E-05 0.80821411E-09-0.51297210E-13 2 -0.22194609E+05 0.25847168E+01 0.27601621E+01 0.11889572E-01 0.67575984E-05 3 -0.11965285E-07 0.41564356E-11-0.21409818E+05 0.12263453E+02 4 C2H5OH C 2H 6O 1 G 0300.00 5000.00 1000.00 1 5.62516E+00 1.59916E-02 -5.36799E-06 8.43422E-10 -5.11406E-14 2 -3.10498E+04 -3.61961E+00 9.39858E-01 2.61811E-02 -9.25134E-06 3 -3.45825E-09 2.62098E-12 -2.96238E+04 2.12634E+01 4 C2H5OOH C 2H 6O 2 G 0300.00 5000.00 1000.00 1 8.86549E+00 1.46991E-02 -4.66630E-06 7.03129E-10 -4.13262E-14 2 -2.34663E+04 -1.74646E+01 2.03266E+00 3.20310E-02 -1.79773E-05 3 2.38766E-09 1.07206E-12 -2.15063E+04 1.82187E+01 4 CH3COOOH C 2H 4O 3 G 0300.00 5000.00 1000.00 1 7.87651E+00 1.42400E-02 -4.81648E-06 7.62396E-10 -4.65514E-14 2 -4.39851E+04 -9.71105E+00 2.19569E-01 3.53131E-02 -2.24276E-05 3 3.22888E-09 1.67243E-12 -4.19548E+04 2.96617E+01 4 ! DONNEES THERMODYNAMIQUES SUPPLEMENTAIRES ! ! Ajout produits en C2+ C2H3CHO MF-BURCAT 0C 3H 4O 1 G 0300.00 5000.00 1000.00 1 8.20654919E+00 1.28492916E-02-4.64285331E-06 7.51738738E-10-4.51298116E-14 2 -1.18838341E+04-1.49881933E+01 4.69868861E+00 4.99965957E-03 4.38587397E-05 3 -6.12883900E-08 2.48508985E-11-1.00875286E+04 7.29812046E+00-8.18629119E+03 4 CH2CHCO MF-BURCAT 0C 3H 3O 1 G 0200.00 6000.00 1000.00 1 7.69322269E+00 9.37928910E-03-3.31475709E-06 5.29225760E-10-3.14360567E-14 2 8.15590313E+03-1.21011994E+01 3.13639619E+00 1.99890906E-02-7.99294937E-06 3 -4.77227085E-09 3.89527783E-12 9.50725768E+03 1.18910245E+01 1.12526174E+04 4 C3H2 0H 2C 3 0 0G 0150.00 4000.00 1000.00 1 7.67098100E+00 2.74874900E-03-4.37094300E-07-6.45559900E-11 1.66388700E-14 2 6.25972200E+04-1.23689000E+01 3.16671400E+00 2.48257200E-02-4.59163700E-05 3 4.26801900E-08-1.48215200E-11 6.35042100E+04 8.86944600E+00 4 pC3H4 0C 3H 4 G 0300.00 5000.00 1000.00 1 0.59767880E+01 0.11326920E-01-0.39663933E-05 0.64439298E-09-0.40119577E-13 2 0.19653348E+05-0.83392105E+01 0.20619018E+01 0.20599686E-01-0.10556581E-04 3 0.13453347E-08 0.47999533E-12 0.20849322E+05 0.12362522E+02 4 aC3H4 0C 3H 4 G 0300.00 5000.00 1000.00 1 0.61134343E+01 0.11383390E-01-0.40368400E-05 0.66247352E-09-0.41576704E-13 2 0.20362814E+05-0.97686501E+01 0.11219990E+01 0.24131576E-01-0.14620023E-04 3 0.33471641E-08 0.90883478E-13 0.21810221E+05 0.16326361E+02 4 C3H6Y 0C 3H 6 G 0300.00 5000.00 1000.00 1 .50026493E+01 .17638993E-01 -.62266308E-05 .10151433E-08 -.63235977E-13 2 -.27056152E+03 -.24723434E+01 .55598283E+00 .27091531E-01 -.10752104E-04 3 -.97539210E-09 .14314721E-11 .11570190E+04 .21344173E+02 4 C3H8 0C 3H 8 G 0300.00 5000.00 1000.00 1 .54638848E+01 .22160569E-01 -.77296281E-05 .12495476E-08 -.77377605E-13 2 -.15629374E+05 -.62309151E+01 -.31831896E+00 .34746405E-01 -.12885018E-04 3 -.35057037E-08 .30165358E-11 -.13851594E+05 .24514595E+02 4 C4H2 0C 4H 2 G 0300.00 5000.00 1000.00 1 0.58399329E+01 0.11620689E-01-0.49604905E-05 0.92780533E-09-0.63876428E-13 2 0.54842219E+05-0.61394157E+01 0.41007705E+01 0.20304346E-01-0.14845920E-04 3 0.30114733E-08 0.76815767E-12 0.54847371E+05 0.12307835E+01 4 C4H4 0C 4H 4 G 0300.00 5000.00 1000.00 1 0.63549404E+01 0.15122039E-01-0.57226539E-05 0.98267505E-09-0.63638168E-13 2 0.33896547E+05-0.74671631E+01 0.15192467E+01 0.29964752E-01-0.19455949E-04 3 0.39837320E-08 0.64256348E-12 0.34997141E+05 0.16783657E+02 4 C4H6Z2 0C 4H 6 G 0300.00 5000.00 1000.00 1 .80518456E+01 .17540889E-01 -.61760657E-05 .10047656E-08 -.62479542E-13 2 .95697949E+04 -.18611710E+02 -.29224473E+00 .38725201E-01 -.16706719E-04 3 -.81080902E-08 .67421541E-11 .11749236E+05 .24444702E+02 4 cC4H6 0C 4H 6 G 0300.00 5000.00 1000.00 1 0.89762735E+01 0.17455665E-01-0.63610382E-05 0.10635568E-08-0.67594429E-13 2 0.24993229E+05-0.24260162E+02-0.23888779E+00 0.39345808E-01-0.22048607E-04 3 0.29083034E-08 0.10802864E-11 0.27801746E+05 0.24447674E+02 4 C4H6-12 0C 4H 6 G 0300.00 5000.00 1000.00 1 .88417616E+01 .15843917E-01 -.53288832E-05 .83887475E-09 -.50956042E-13 2 .15358018E+05 -.21569241E+02 .13161099E+01 .32781690E-01 -.17367984E-04 3 .31549054E-08 .24441525E-12 .17789736E+05 .18652039E+02 4 C4H6-1 0C 4H 6 G 0300.00 5000.00 1000.00 1 0.83276472E+01 0.16502315E-01-0.56312797E-05 0.89907620E-09-0.55341236E-13 2 0.16017064E+05-0.18720215E+02 0.14775175E+01 0.33041432E-01-0.18198547E-04 3 0.32913221E-08 0.41783853E-12 0.18094027E+05 0.17427605E+02 4 C4H6-2 0C 4H 6 G 0300.00 5000.00 1000.00 1 0.86370583E+01 0.15536721E-01-0.51298857E-05 0.80030371E-09-0.48487784E-13 2 0.13426500E+05-0.21647087E+02 0.19484946E+01 0.28219169E-01-0.11815486E-04 3 0.11804417E-08 0.25265242E-12 0.15847110E+05 0.15014225E+02 4 C4H8Y 0C 4H 8 G 0300.00 5000.00 1000.00 1 0.93001947E+01 0.19871462E-01-0.65713975E-05 0.10258888E-08-0.62160394E-13 2 -0.46649707E+04-0.24260300E+02-0.25869742E+00 0.41475497E-01-0.21317686E-04 3 0.27918821E-08 0.85749311E-12-0.16180958E+04 0.26720718E+02 4 iC4H8 0C 4H 8 G 0300.00 5000.00 1000.00 1 0.10233544E+02 0.18412311E-01-0.59174949E-05 0.90512303E-09-0.54064721E-13 2 -0.69965908E+04-0.30797035E+02 0.87209290E+00 0.38349532E-01-0.18825667E-04 3 0.27373721E-08 0.43398726E-12-0.38566992E+04 0.19653683E+02 4 C4H7-2 0C 4H 7 G 0300.00 5000.00 1000.00 1 0.10921891E+02 0.13126064E-01-0.32941443E-05 0.41870504E-09-0.21872210E-13 2 0.22077002E+05-0.31360878E+02 0.19835423E+01 0.31981818E-01-0.18771878E-04 3 0.81298941E-08-0.21600354E-11 0.25246555E+05 0.17230307E+02 4 C4H7-1 0C 4H 7 G 0300.00 5000.00 1000.00 1 0.11142779E+02 0.13740587E-01-0.36293707E-05 0.48287518E-09-0.26251730E-13 2 0.19550055E+05-0.32037148E+02-0.12025269E+01 0.51008992E-01-0.50588929E-04 3 0.30729041E-07-0.82297173E-11 0.22993494E+05 0.31421394E+02 4 iC4H7 0C 4H 7 G 0300.00 5000.00 1000.00 1 0.11691871E+02 0.13670198E-01-0.36564963E-05 0.48932586E-09-0.26619352E-13 2 0.99949473E+04-0.37487293E+02 0.24674132E+00 0.40923573E-01-0.28221659E-04 3 0.11852519E-07-0.26292226E-11 0.13681498E+05 0.23464985E+02 4 C4H7Y MF-RODA C 4H 7O 0 G 0300.00 5000.00 1000.00 1 1.12103578e+01 1.60483196e-02-5.46502292e-06 8.45941053e-10-4.89772739e-14 2 1.09041937e+04-3.55593015e+01-3.50508352e-01 4.26511243e-02-2.90979373e-05 3 1.05403914e-08-1.60059854e-12 1.49933591e+04 2.67295696e+01 4 C4H7T 0C 4H 7 G 0300.00 5000.00 1000.00 1 0.10011821E+02 0.14649572E-01-0.39018109E-05 0.51957955E-09-0.28117023E-13 2 0.23657344E+05-0.25818012E+02 0.46288908E+00 0.38231064E-01-0.26121455E-04 3 0.10982578E-07-0.22918540E-11 0.26659072E+05 0.24750271E+02 4 C4H10 0C 4H 10 G 0300.00 5000.00 1000.00 1 .77133317E+01 .27767614E-01 -.96156327E-05 .15456056E-08 -.95281279E-13 2 -.19425240E+05 -.16262451E+02 .59979584E-01 .44005580E-01 -.15532127E-04 3 -.52806315E-08 .40442116E-11 -.17040045E+05 .24565849E+02 4 C2H5CHO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 .70107722E+01 .18013448E-01 -.62295217E-05 .10005839E-08 -.61661722E-13 2 -.25691457E+05 -.95488281E+01 .28277023E+01 .25430365E-01 -.61913220E-05 3 -.50245177E-08 .26785609E-11 -.24271348E+05 .13234089E+02 4 CH3OCH3 0C 2H 6O 1 G 0300.00 5000.00 1000.00 1 .48582563E+01 .17240373E-01 -.59518788E-05 .95503494E-09 -.58825550E-13 2 -.24755031E+05 -.13852615E+01 .20368140E+01 .21299208E-01 -.51627690E-05 3 -.20305686E-08 .88250571E-12 -.23667908E+05 .14411049E+02 4 CH3OOCH3 0C 2H 6O 2 G 0300.00 5000.00 1000.00 1 .83690472E+01 .14833436E-01 -.46565133E-05 .69703088E-09 -.40832690E-13 2 -.18533230E+05 -.15578167E+02 .30638237E+01 .28614834E-01 -.24377980E-04 3 .19129631E-07 -.72663607E-11 -.16707926E+05 .12810528E+02 4 C3H7OH 0C 3H 8O 1 G 0300.00 5000.00 1000.00 1 .71674681E+01 .22466624E-01 -.76292372E-05 .12097231E-08 -.73884075E-13 2 -.34686773E+05 -.95393562E+01 .12350693E+01 .34453284E-01 -.10589133E-04 3 -.54856804E-08 .35146994E-11 -.32804938E+05 .22268148E+02 4 C2H6CO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 .59975996E+01 .19679097E-01 -.70154574E-05 .11513579E-08 -.72035416E-13 2 -.29362656E+05 -.55254784E+01 .14577827E+01 .28063715E-01 -.90218518E-05 3 -.24536706E-08 .16730232E-11 -.27794104E+05 .19218454E+02 4 C3H8CO 0C 4H 8O 1 G 0300.00 5000.00 1000.00 1 .87888947E+01 .24174010E-01 -.83446403E-05 .13376648E-08 -.82271822E-13 2 -.33018367E+05 -.17819489E+02 .27316518E+01 .35815358E-01 -.11085016E-04 3 -.44516226E-08 .28435873E-11 -.31006189E+05 .14949604E+02 4 iC4H3 C 4H 3O 0 G 0300.00 5000.00 1000.00 1 1.13140900E+01 5.01441400E-03-5.35044500E-07-2.82530900E-10 5.40327900E-14 2 5.18121100E+04-3.06243400E+01 6.54579900E+00 1.24247700E-02 5.60322600E-07 3 -5.63114100E-09 1.66521800E-12 5.35250300E+04-4.26408200E+00 4 nC4H3 C 4H 3O 0 G 0300.00 5000.00 1000.00 1 0.81544113E+01 0.84533300E-02-0.22554141E-05 0.30141167E-09-0.16387794E-13 2 0.62419848E+05-0.15504528E+02 0.13556120E+01 0.32820366E-01-0.35109366E-04 3 0.20636321E-07-0.50605436E-11 0.63911547E+05 0.18002588E+02 4 tC4H4 QB3-MF-11 0C 4H 4 G 0300.00 5000.00 1000.00 1 7.49703372E+00 1.34020744E-02-5.15621106E-06 9.12500005E-10-6.08955885E-14 2 3.63792351E+04-1.40628356E+01 1.02555769E+00 3.38766031E-02-3.08808670E-05 3 1.60366734E-08-3.49048890E-12 3.80855464E+04 1.88351771E+01 4 iC4H5 QB3-MF11 C 4H 5O 0 G 0300.00 5000.00 1000.00 1 8.22154969E+00 1.54731030E-02-5.94553320E-06 1.05135593E-09-7.01259575E-14 2 3.49969779E+04-1.75479573E+01-1.66166756E-01 4.18796377E-02-3.81388376E-05 3 1.87930486E-08-3.66766826E-12 3.71876785E+04 2.50572308E+01 4 nC4H5 C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.87693729E+01 0.12676305E-01-0.35977159E-05 0.50347698E-09-0.28290782E-13 2 0.38532445E+05-0.19949425E+02-0.11109806E+01 0.46597324E-01-0.45865116E-04 3 0.23767367E-07-0.50623750E-11 0.40732270E+05 0.29018211E+02 4 C4H5-1s MF-Thergas C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.97716198E+01 0.10864492E-01-0.28474749E-05 0.37631706E-09-0.20344954E-13 2 3.41090000E+04-0.24554909E+02 0.21635287E+01 0.31185936E-01-0.23202998E-04 3 0.97914157E-08-0.17814351E-11 3.63400000E+04 0.15158150E+02 4 C4H5-1p C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.10232865E+02 0.10247763E-01-0.26092084E-05 0.33654396E-09-0.17835803E-13 2 0.39862383E+05-0.26845192E+02 0.56457460E+00 0.42366933E-01-0.46984671E-04 3 0.30757263E-07-0.85065835E-11 0.42355477E+05 0.21991501E+02 4 C4H5-2 MF-Thergas C 4H 5O 0 G 0300.00 5000.00 1000.00 1 0.10349156E+02 0.96846446E-02-0.23720552E-05 0.29807440E-09-0.15556389E-13 2 3.28220000E+04-0.28037483E+02 0.11140869E+01 0.37001960E-01-0.39302799E-04 3 0.27354533E-07-0.82161031E-11 3.55850000E+04 0.19935490E+02 4 C6H2 C 6H 2O 0 G 0300.00 5000.00 1000.00 1 2.09393E+01 -3.78743E-04 1.40024E-06 -3.82807E-10 3.20325E-14 2 5.47781E+04 -8.34171E+01 6.24203E+00 2.54433E-02 -9.25774E-06 3 -1.19041E-09 4.21126E-13 6.02411E+04 -2.21278E+00 4 lC6H4 C 6H 4O 0 G 0300.00 5000.00 1000.00 1 2.09393E+01 -3.78743E-04 1.40024E-06 -3.82807E-10 3.20325E-14 2 5.47781E+04 -8.34171E+01 6.24203E+00 2.54433E-02 -9.25774E-06 3 -1.19041E-09 4.21126E-13 6.02411E+04 -2.21278E+00 4 lC6H6 C 6H 6O 0 G 0300.00 5000.00 1000.00 1 1.30354E+01 1.84558E-02 -6.50404E-06 1.05888E-09 -6.58829E-14 2 3.66930E+04 -4.21936E+01 -1.37336E+00 5.44308E-02 -3.01877E-05 3 -1.98465E-09 5.08363E-12 4.07399E+04 3.29330E+01 4 lC6H8 MF-BURCAT C 6H 8O 0 G 0200.00 6000.00 1000.00 1 0.13184588E+02 0.24023820E-01-0.86729021E-05 0.14049681E-08-0.84315805E-13 2 0.11858656E+05-0.45629943E+02 0.38587790E+01 0.15885821E-01 0.81120967E-04 3 -0.12184205E-06 0.50832636E-10 0.15950538E+05 0.10384627E+02 0.18307022E+05 4 C6H4# C 6H 4O 0 G 0300.00 5000.00 1000.00 1 0.13753e+02 0.14800e-01 -0.59008e-05 0.10516e-08 -0.69939e-13 2 0.37491e+05 -0.53710e+02 -0.29583e+01 0.61820e-01 -0.47172e-04 3 0.10438e-07 0.14818e-11 0.41793e+05 0.31827e+02 4 C6H6# C 6H 6O 0 G 0300.00 5000.00 1000.00 1 0.87855539E+01 0.24007780E-01-0.89817968E-05 0.15290967E-08-0.98381555E-13 2 0.52728438E+04-0.27027435E+02-0.46098137E+01 0.58742289E-01-0.36557733E-04 3 0.59800462E-08 0.16549968E-11 0.90295186E+04 0.42635956E+02 4 C6H10# C 6H 10O 0 G 0300.00 5000.00 1000.00 1 0.11050500E+02 0.32594997E-01-0.12011771E-04 0.20231115E-08-0.12917893E-12 2 -0.67873379E+04-0.38301155E+02-0.64386005E+01 0.77518739E-01-0.48530113E-04 3 0.97841397E-08 0.11553521E-11-0.17844912E+04 0.52936558E+02 4 C8H10# C 8H 10O 0 G 0300.00 5000.00 1000.00 1 0.17088512E+02 0.28108800E-01-0.92846949E-05 0.14457705E-08-0.87311004E-13 2 -0.64339473E+04-0.68194397E+02-0.31023767E+01 0.72735257E-01-0.39950613E-04 3 0.66947181E-08 0.86978851E-12 0.16202747E+03 0.39996910E+02 4 C6H8# C 6H 8O 0 G 0300.00 5000.00 1000.00 1 0.14348906E+02 0.22355305E-01-0.78442017E-05 0.12768860E-08-0.79641792E-13 2 0.65331211E+04-0.55479118E+02-0.19681283E+01 0.64869180E-01-0.42724627E-04 3 0.86322496E-08 0.12262384E-11 0.11120009E+05 0.29383038E+02 4 C2H4O#3 C 2H 4O 1 G 0300.00 5000.00 1000.00 1 4.47758E+00 1.35869E-02 -5.00744E-06 8.41742E-10 -5.35809E-14 2 -8.75035E+03 -1.34619E+00 -9.24908E-01 2.64513E-02 -1.34725E-05 3 3.74058E-10 1.40310E-12 -7.13279E+03 2.71327E+01 4 R1H C 0H 1O 0 G 0300.00 5000.00 1000.00 1 2.51382E+00 4.09189E-06 -2.41082E-09 5.71874E-13 -4.70917E-17 2 2.54654E+04 -5.34746E-01 2.51984E+00 -2.59920E-05 6.27898E-08 3 -6.29951E-11 2.23973E-14 2.54641E+04 -5.63259E-01 4 R2OH C 0H 1O 1 G 0200.00 6000.00 1000.00 1 2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2 3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3 -3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4 R3OOH C 0H 1O 2 G 0300.00 5000.00 1000.00 1 0.51959782E+01 0.81757625E-03-0.68517188E-07 0.35108038E-11-0.92723883E-16 2 -0.14855469E+02-0.34269409E+01 0.14628947E+01 0.13744416E-01-0.16368369E-04 3 0.90934318E-08-0.19818082E-11 0.81195471E+03 0.15048832E+02 4 R4CH3 C 1H 3O 0 G 0300.00 5000.00 1000.00 1 1.02702E+00 9.49641E-03 -3.82860E-06 6.86498E-10 -4.57900E-14 2 1.67624E+04 1.53006E+01 2.94974E+00 5.11940E-03 -8.75334E-07 3 6.64224E-10 -5.42393E-13 1.61486E+04 5.05087E+00 4 R5CHO C 1H 1O 1 G 0300.00 5000.00 1000.00 1 0.36094091E+01 0.28745262E-02-0.98788814E-06 0.15840323E-09-0.97735176E-14 2 0.32321035E+04 0.54304714E+01 0.35340273E+01 0.20234731E-02 0.51834081E-06 3 -0.37246076E-09-0.60802857E-13 0.33738574E+04 0.62388401E+01 4 R6CH2OH C 1H 3O 1 G 0300.00 5000.00 1000.00 1 6.72615E+00 2.58400E-03 -3.43695E-07 2.58671E-11 -8.92075E-16 2 -5.93852E+03 -1.07401E+01 1.75181E+00 1.63562E-02 -2.19316E-05 3 2.01041E-08 -7.28744E-12 -4.21651E+03 1.57722E+01 4 R7CH3O C 1H 3O 1 G 0300.00 5000.00 1000.00 1 6.45804E+00 3.22182E-03 -5.09801E-07 4.41966E-11 -1.69366E-15 2 -8.23233E+02 -1.22475E+01 2.40571E-01 1.87747E-02 -2.13180E-05 3 1.81151E-08 -6.61230E-12 1.35827E+03 2.11815E+01 4 R8CH3OO C 1H 3O 2 G 0300.00 5000.00 1000.00 1 9.76413E+00 3.04276E-03 -4.67054E-07 3.87833E-11 -1.39425E-15 2 -1.91174E+03 -2.69241E+01 1.48937E+00 2.40776E-02 -2.38748E-05 3 1.51535E-08 -4.47557E-12 7.64340E+02 1.69852E+01 4 R9C2H C 2H 1O 0 G 0300.00 5000.00 1000.00 1 0.40437493E+01 0.36123355E-02-0.95946029E-06 0.12793372E-09-0.69526612E-14 2 0.65947961E+05 0.19703522E+01 0.17718196E+01 0.17070146E-01-0.20073590E-04 3 0.88779526E-08-0.83304159E-12 0.65840078E+05 0.11053392E+02 4 R10C2H3V C 2H 3O 0 G 0300.00 5000.00 1000.00 1 3.27253E+00 8.18550E-03 -2.26647E-06 3.09596E-10 -1.70006E-14 2 3.39897E+04 7.07663E+00 2.29441E+00 1.02693E-02 -3.45618E-06 3 3.18937E-10 6.99872E-14 3.43028E+04 1.23194E+01 4 R11C2H5 C 2H 5O 0 G 0300.00 5000.00 1000.00 1 3.50261E+00 1.26143E-02 -3.65730E-06 5.16642E-10 -2.90469E-14 2 1.24032E+04 5.44236E+00 5.46580E-01 2.04368E-02 -1.16694E-05 3 4.82541E-09 -1.19281E-12 1.32743E+04 2.09001E+01 4 R12CHCOZ C 2H 1O 1 G 0300.00 5000.00 1000.00 1 0.06758073E+02 0.02000400E-01-0.02027607E-05-0.01041132E-08 0.01965165E-12 2 0.01901513E+06-0.09071262E+02 0.05047965E+02 0.04453478E-01 0.02268283E-05 3 -0.01482095E-07 0.02250742E-11 0.01965892E+06 0.04818439E+01 4 R13CH2CHO MF-BURCAT C 2H 3O 1 G 0200.00 6000.00 1000.00 1 6.53928338E+00 7.80238629E-03-2.76413612E-06 4.42098906E-10-2.62954290E-14 2 -1.18858659E+03-8.72091393E+00 2.79502600E+00 1.01099472E-02 1.61750645E-05 3 -3.10303145E-08 1.39436139E-11 1.62944975E+02 1.23646657E+01 1.53380440E+03 4 !coefficients de CHEMKIn a haute temperature et THERGAS a basse temperature! R14CH3CO C 2H 3O 1 G 0300.00 5000.00 1000.00 1 5.17844E+00 8.15192E-03 -2.10111E-06 2.71446E-10 -1.42897E-14 2 -5.94327E+03 -2.17361E-01 3.78076E+00 5.97858E-03 8.17510E-06 3 -8.25542E-09 1.81654E-12 -5.11877E+03 8.85731E+00 4 R15C2H5O C 2H 5O 1 G 0300.00 5000.00 1000.00 1 8.79327E+00 8.37917E-03 -1.93446E-06 2.29371E-10 -1.13191E-14 2 -6.03107E+03 -2.23324E+01 -6.00093E-01 3.17670E-02 -2.42586E-05 3 1.08137E-08 -2.26856E-12 -3.08491E+03 2.73650E+01 4 R16C2H4OOH C 2H 5O 2 G 0300.00 5000.00 1000.00 1 1.19639E+01 6.99398E-03 -1.39221E-06 1.46301E-10 -6.56315E-15 2 -1.64410E+02 -3.25611E+01 9.12805E-01 4.29306E-02 -5.09705E-05 3 3.45647E-08 -9.73011E-12 2.78459E+03 2.35878E+01 4 R17C2H5OO C 2H 5O 2 G 0300.00 5000.00 1000.00 1 1.13253E+01 8.28625E-03 -1.86203E-06 2.18209E-10 -1.07868E-14 2 -6.98659E+03 -3.29488E+01 6.72056E-01 3.62757E-02 -3.00008E-05 3 1.38479E-08 -2.84583E-12 -3.78886E+03 2.28869E+01 4 R18CH3COOO C 2H 3O 3 G 0300.00 5000.00 1000.00 1 1.10774E+01 6.59595E-03 -1.40685E-06 1.55610E-10 -7.22472E-15 2 -1.93998E+04 -2.93379E+01 -1.25738E+00 4.04124E-02 -3.66489E-05 3 1.70556E-08 -3.15366E-12 -1.58216E+04 3.48253E+01 4 R19C3H7 C 3H 7O 0 G 0300.00 5000.00 1000.00 1 4.90850E+00 1.95492E-02 -6.09862E-06 9.08986E-10 -5.30994E-14 2 9.72711E+03 2.41566E-01 -9.97049E-01 4.22637E-02 -3.67683E-05 3 1.83985E-08 -3.66617E-12 1.08489E+04 2.87294E+01 4 R20C4H9 C 4H 9O 0 G 0300.00 5000.00 1000.00 1 7.04485E+00 2.53221E-02 -8.04531E-06 1.21383E-09 -7.14512E-14 2 5.52642E+03 -9.13080E+00 -5.06119E-01 5.07221E-02 -3.74398E-05 3 1.45966E-08 -1.90079E-12 7.19571E+03 2.83231E+01 4 C3H3 C 3H 3O 0 G 0300.00 5000.00 1000.00 1 0.78096647E+01 0.56143333E-02-0.12791088E-05 0.15269974E-09-0.77161059E-14 2 0.38026500E+05-0.16579403E+02 0.19126261E+01 0.23730382E-01-0.23743514E-04 3 0.13903455E-07-0.35110623E-11 0.39616629E+05 0.13564302E+02 4 sC3H5 H 5C 3 0 0G 0300.00 4000.00 1000.00 1 0.78482885E+01 0.95748352E-02-0.23817731E-05 0.30328015E-09-0.16003082E-13 2 0.28245344E+05-0.16577957E+02 0.37793621E+00 0.30234547E-01-0.27463551E-04 3 0.17104586E-07-0.49195583E-11 0.30526816E+05 0.22532042E+02 4 tC3H5 H 5C 3 0 0G 0300.00 4000.00 1000.00 1 .72541046E+01 .99584209E-02 -.24557530E-05 .30540118E-09 -.15559321E-13 2 .27536686E+05 -.12778450E+02 .12173898E+01 .24343655E-01 -.17027147E-04 3 .90219592E-08 -.24957287E-11 .29554811E+05 .19536684E+02 4 C3H5Y MF-RODA C 3H 5O 0 G 0300.00 5000.00 1000.00 1 8.45883958e+00 1.12695483e-02-3.83792864e-06 5.94059119e-10-3.43918030e-14 2 1.63576092e+04-2.25809450e+01-5.29131958e-01 3.34559100e-02-2.53401027e-05 3 1.02865754e-08-1.73258340e-12 1.93834226e+04 2.53067131e+01 4 iC3H7 C 3H 7O 0 G 0300.00 5000.00 1000.00 1 0.86707764E+01 0.13424351E-01-0.35232911E-05 0.46288709E-09-0.24745097E-13 2 0.71732666E+04-0.21719482E+02 0.43604645E+00 0.33385802E-01-0.21641390E-04 3 0.82326741E-08-0.13815982E-11 0.97955605E+04 0.22010902E+02 4 lC6H5 C 6H 5O 0 G 0300.00 5000.00 1000.00 1 0.15886463E+02 0.10358742E-01-0.26210487E-05 0.33680408E-09-0.17818234E-13 2 0.64264773E+05-0.56288445E+02-0.65283889E+00 0.60272861E-01-0.56178018E-04 3 0.24491065E-07-0.39886753E-11 0.68454945E+05 0.27766666E+02 4 lC6H7 C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.16082298E+02 0.14652845E-01-0.39246302E-05 0.52668248E-09-0.28757744E-13 2 0.42251578E+05-0.57395111E+02-0.18988532E+01 0.69014795E-01-0.62372797E-04 3 0.26989447E-07-0.44227855E-11 0.46797590E+05 0.33954002E+02 4 lC6H9 C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.14508e+02 0.24775e-01 -0.80467e-05 0.12386e-08 -0.74237e-13 2 0.31903e+04 -0.48266e+02 -0.80809e+00 0.60717e-01 -0.34400e-04 3 0.59037e-08 0.96824e-12 0.79454e+04 0.32955e+02 4 C6H5# C 6H 5O 0 G 0300.00 5000.00 1000.00 1 0.10562999E+02 0.17326031E-01-0.53726535E-05 0.80094376E-09-0.46991735E-13 2 0.35612875E+05-0.33390987E+02-0.35054851E+01 0.51216062E-01-0.28497903E-04 3 0.13292909E-08 0.27157382E-11 0.39760125E+05 0.40596451E+02 4 C6H7# C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.16160069E+02 0.16076842E-01-0.46392893E-05 0.65612432E-09-0.37083770E-13 2 0.16631279E+05-0.63074673E+02-0.11001967E+01 0.60652319E-01-0.41787876E-04 3 0.99168647E-08 0.52658436E-12 0.21558750E+05 0.26926006E+02 4 C6H9Z# C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.13230055E+02 0.25476102E-01-0.82115375E-05 0.12589454E-08-0.75337733E-13 2 0.31776328E+04-0.47774246E+02-0.56114020E+01 0.73584810E-01-0.48274313E-04 3 0.11749711E-07 0.21426784E-12 0.86383809E+04 0.50731293E+02 4 cC3H6 0C 3H 6O 0G 0300.00 5000.00 1000.00 1 0.46943588E+01 0.19042941E-01-0.70509145E-05 0.11923079E-08-0.76385580E-13 2 0.36225312E+04-0.50023651E+01-0.31540399E+01 0.39798610E-01-0.23675864E-04 3 0.36800376E-08 0.11306161E-11 0.57714116E+04 0.35638264E+02 4 cC3H4 0C 3H 4O 0G 0300.00 5000.00 1000.00 1 0.65029650E+01 0.11103593E-01-0.39504939E-05 0.64919903E-09-0.40751084E-13 2 0.30256143E+05-0.12088860E+02 0.13029232E+01 0.22985363E-01-0.11988642E-04 3 0.13175647E-08 0.63520624E-12 0.31892398E+05 0.15577282E+02 4 cC3H3 0C 3H 3O 0G 0300.00 5000.00 1000.00 1 0.81922007E+01 0.54351720E-02-0.12350339E-05 0.14621292E-09-0.72950696E-14 2 0.49300547E+05-0.18844524E+02 0.18505306E+01 0.23016062E-01-0.21012138E-04 3 0.11653677E-07-0.29743033E-11 0.51160676E+05 0.14175776E+02 4 C5H9Y C 5H 9O 0 G 0300.00 5000.00 1000.00 1 0.13169188E+02 0.19727064E-01-0.56167714E-05 0.78845036E-09-0.44429819E-13 2 0.70985156E+04-0.43151443E+02-0.78324392E-01 0.51707026E-01-0.33749246E-04 3 0.12455757E-07-0.23120414E-11 0.11270233E+05 0.27123213E+02 4 C5H8 C 5H 8O 0 G 0300.00 5000.00 1000.00 1 0.11670992E+02 0.23878116E-01-0.88798688E-05 0.15070004E-08-0.96833511E-13 2 0.29606875E+04-0.38388065E+02 0.36735153E+01 0.31901374E-01-0.40754057E-05 3 -0.44839923E-08 0.10373115E-11 0.66159673E+04 0.81445122E+01 4 iC5H9 C 5H 9O 0 G 0300.00 5000.00 1000.00 1 0.14801226E+02 0.19409005E-01-0.56848889E-05 0.81174234E-09-0.46132274E-13 2 0.14246453E+05-0.50913551E+02-0.52360737E+00 0.64075984E-01-0.58179972E-04 3 0.31737468E-07-0.78203676E-11 0.18559572E+05 0.28162197E+02 4 iC5H8 C 5H 8O 0 G 0300.00 5000.00 1000.00 1 0.10759669E+02 0.22370014E-01-0.77185096E-05 0.12409445E-08-0.76699931E-13 2 0.42152129E+04-0.31530663E+02-0.29550350E+00 0.53058356E-01-0.34172506E-04 3 0.68792683E-08 0.10842018E-11 0.71024492E+04 0.25204750E+02 4 C5H7Y C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.14042417E+02 0.17409818E-01-0.55104351E-05 0.83452856E-09-0.49549771E-13 2 0.17833342E+05-0.50957664E+02 0.23821380E+01 0.38972169E-01-0.21452441E-04 3 0.10172762E-07-0.33551931E-11 0.22353016E+05 0.13711008E+02 4 iC5H7Y C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.12553609E+02 0.16907623E-01-0.49724572E-05 0.71237360E-09-0.40593282E-13 2 0.19840184E+05-0.41390175E+02-0.93005651E+00 0.55704635E-01-0.43736953E-04 3 0.16151073E-07-0.20300196E-11 0.23385055E+05 0.27688049E+02 4 C5H10 C 5H 10O 0 G 0300.00 5000.00 1000.00 1 0.12413622E+02 0.24179598E-01-0.78829889E-05 0.12169197E-08-0.73090697E-13 2 -0.86846465E+04-0.39354607E+02-0.37743804E+00 0.52917615E-01-0.27352471E-04 3 0.35076957E-08 0.11387614E-11-0.45878291E+04 0.28933079E+02 4 iC5H10 C 5H 10O 0 G 0300.00 5000.00 1000.00 1 0.12453186E+02 0.26599029E-01-0.93296321E-05 0.15186222E-08-0.94735763E-13 2 -0.94587070E+04-0.41043900E+02 0.29573795E+00 0.55393700E-01-0.30924344E-04 3 0.57856693E-08 0.57254977E-12-0.57005742E+04 0.23350286E+02 4 C5H6# MF-Burcat C 5H 6O 0 G 0300.00 5000.00 1000.00 1 0.99757848E+01 0.18905543E-01-0.68411461E-05 0.11099340E-08-0.66680236E-13 2 0.11081693E+05-0.32209454E+02 0.86108957E+00 0.14804031E-01 0.72108895E-04 3 -0.11338055E-06 0.48689972E-10 0.14801755E+05 0.21353453E+02 0.16152485E+05 4 iC5H9Y C 5H 9O 0 G 0300.00 5000.00 1000.00 1 0.12680129E+02 0.22156179E-01-0.68006971E-05 0.10050097E-08-0.58529800E-13 2 0.53084492E+04-0.41084785E+02 0.25287175E+01 0.42894527E-01-0.17673357E-04 3 -0.48191739E-09 0.17288109E-11 0.87291729E+04 0.13785473E+02 4 C4H7V C 4H 7O 0 G 0300.00 5000.00 1000.00 1 0.10684196E+02 0.14119416E-01-0.37387376E-05 0.49625826E-09-0.26821481E-13 2 0.24685330E+05-0.30063858E+02-0.39830261E+00 0.44143617E-01-0.36502337E-04 3 0.18969859E-07-0.46769325E-11 0.27988551E+05 0.27853588E+02 4 !MECHANISM OF BENZENE C4H4O MF-BURCAT C 4H 4O 1 G 200.000 6000.00 1000.00 1 9.74850463E+00 1.37125055E-02-5.05430099E-06 8.25446463E-10-4.97385204E-14 2 -1.55172564E+03-2.40662801E+01 2.45069796E+00 2.60086795E-02 1.37550849E-06 3 -2.17962924E-08 1.11438235E-11 8.71446510E+02 1.55762929E+01 2.73246650E+03 4 lC5H6 0C 5H 6 G 0300.00 5000.00 1000.00 1 0.11761186E+02 0.15722809E-01-0.52564237E-05 0.82627116E-09-0.50267011E-13 2 0.25725818E+05-0.36669983E+02 0.60132211E+00 0.43948915E-01-0.28333196E-04 3 0.64557306E-08 0.31841822E-12 0.28983785E+05 0.21763247E+02 4 C5H4O# QB3-MF11 0C 5H 4O 1 G 200.00 6000.00 1000.00 1 1.05616223E+01 1.65688053E-02-6.50792182E-06 1.16944508E-09-7.89367301E-14 2 2.66892704E+03-3.16898268E+01-3.39466227E+00 5.80284554E-02-5.15465249E-05 3 2.11860929E-08-2.59810174E-12 6.39558887E+03 3.97191546E+01 4 C5H5OH# MF-BURCAT 0C 5H 6O 1 G 0200.00 6000.00 1000.00 1 1.16115218E+01 1.91901010E-02-6.83602335E-06 1.09795484E-09-6.55125692E-14 2 -5.69452475E+03-3.68452441E+01 2.28105979E+00 1.72605889E-02 6.60492754E-05 3 -1.06481809E-07 4.58889262E-11-1.99035320E+03 1.74654781E+01-1.48297975E+02 4 C6H5OH# 0C 6H 6O 1G 0300.00 5000.00 1000.00 1 0.12198475E+02 0.22610646E-01-0.81984381E-05 0.13655722E-08-0.86539086E-13 2 -0.17240379E+05-0.40546387E+02-0.31016734E+01 0.64650230E-01-0.44300436E-04 3 0.92729806E-08 0.13425882E-11-0.13188701E+05 0.38161629E+02 4 OC6H4O QB3-MF11 0C 6H 4O 2G 0300.00 5000.00 1000.00 1 1.37660136E+01 1.95880964E-02-7.79038350E-06 1.41185019E-09-9.58706111E-14 2 -1.97017996E+04-4.68450500E+01-1.90967029E+00 6.27551691E-02-4.91753623E-05 3 1.54812327E-08-3.20924555E-13-1.53029253E+04 3.43114316E+01 4 C6H5CHO 0C 7H 6O 1 G 0300.00 5000.00 1000.00 1 0.27822605E+02 0.62637692E-02-0.14661670E-05 0.18006827E-09-0.93566283E-14 2 -0.15845393E+05-0.12738686E+03-0.34431257E+01 0.66832952E-01-0.34990375E-04 3 0.32432945E-08 0.11444751E-11-0.46860913E+04 0.43472546E+02 4 toluene 0C 7H 8O 0G 0300.00 5000.00 1000.00 1 0.11904304E+02 0.28934540E-01-0.10644716E-04 0.17906390E-08-0.11423150E-12 2 -0.34422266E+03-0.41137535E+02-0.48577561E+01 0.70124537E-01-0.43211745E-04 3 0.92291188E-08 0.55434552E-12 0.46851802E+04 0.47097549E+02 4 C6H5#C2H MF-BURCAT C 8H 6O 0 G 0200.00 6000.00 1000.00 1 1.63582907E+01 2.11974105E-02-7.65817215E-06 1.24134505E-09-7.45327960E-14 2 3.10375340E+04-6.22520227E+01-2.74707918E+00 7.78284438E-02-6.69709932E-05 3 2.37972496E-08-8.43279765E-13 3.61131008E+04 3.54221257E+01 3.82082350E+04 4 etC6H5 0C 8H 10O 0G 0300.00 5000.00 1000.00 1 0.15652943E+02 0.31103252E-01-0.10768533E-04 0.17365137E-08-0.10760791E-12 2 -0.42719316E+04-0.59025787E+02-0.44416370E+01 0.80284387E-01-0.48162310E-04 3 0.81840819E-08 0.17228618E-11 0.17186896E+04 0.46691605E+02 4 styrene 0C 8H 8O 0G 0300.00 5000.00 1000.00 1 0.14527099E+02 0.28132908E-01-0.10051117E-04 0.16562113E-08-0.10413746E-12 2 0.10674016E+05-0.52857262E+02-0.36050019E+01 0.74985504E-01-0.48912687E-04 3 0.10911444E-07 0.75314467E-12 0.15848407E+05 0.41673645E+02 4 C6H5C3H3 0C 9H 8O 0G 0300.00 5000.00 1000.00 1 0.36883018E+02-0.39229947E-02 0.44785397E-05-0.11401402E-08 0.93646099E-13 2 0.19863391E+05-0.17474283E+03 0.64557141E+00 0.60461201E-01-0.21301958E-04 3 -0.50708819E-08 0.17910624E-11 0.33145441E+05 0.24968544E+02 4 C10H10# MF-BURCAT 0C 10H 10O 0G 0200.00 6000.00 1000.00 1 1.96542923E+01 3.33886286E-02-1.20413130E-05 1.94963753E-09-1.16973259E-13 2 2.53473433E+04-8.08051980E+01 1.92659259E+00 2.78897531E-02 1.32941165E-04 3 -2.10257150E-07 9.03339117E-11 3.24585081E+04 2.27839249E+01 3.50742016E+04 4 biphenyl C 12H 10O 0 G 0300.00 5000.00 1000.00 1 0.19666628E+02 0.41563164E-01-0.15394864E-04 0.26053102E-08-0.16707561E-12 2 0.12096543E+05-0.81842010E+02-0.89908199E+01 0.11787912E+00-0.79417921E-04 3 0.16613194E-07 0.21431708E-11 0.19973012E+05 0.66565338E+02 4 C5H5# MF-BURCAT 0C 5H 5 G 0300.00 5000.00 1000.00 1 ! H = 65.3 1.02615305E+01 1.55578917E-02-5.54166182E-06 8.89865066E-10-5.30836089E-14 2 2.80714257E+04-2.92211926E+01 1.63934946E+00 1.69922044E-02 5.28961483E-05 3 -9.02286424E-08 3.98154820E-11 3.13030941E+04 2.00912008E+01 3.17479394E+04 4 lC5H5 0C 5H 5 G 0300.00 5000.00 1000.00 1 0.13520258E+02 0.10585500E-01-0.27975798E-05 0.36991940E-09-0.19891141E-13 2 0.40809430E+05-0.46036358E+02-0.53843528E+00 0.49960259E-01-0.43163076E-04 3 0.18573136E-07-0.31771872E-11 0.44716559E+05 0.26607235E+02 4 C5H3O# QB3-MF-11 H 3C 5O 1 0G 300.00 5000.00 1000.00 1 1.06891340E+01 1.37493901E-02-5.44175193E-06 9.83039530E-10-6.66050286E-14 2 3.59108275E+04-3.06054496E+01-2.29545540E+00 5.35720933E-02-5.14929574E-05 3 2.42902334E-08-4.19455694E-12 3.93224094E+04 3.55416636E+01 4 C5H5O# MF-BURCAT 0C 5H 5O 1 G 0200.00 6000.00 1000.00 1 1.20244667E+01 1.69698914E-02-6.12274609E-06 9.91737990E-10-5.95206422E-14 2 2.05122293E+04-3.95370458E+01 7.74871946E-01 2.53185105E-02 4.65761215E-05 3 -8.92691495E-08 4.04034749E-11 2.44938481E+04 2.34455624E+01 2.61043645E+04 4 C5H4OH# MF-BURCAT 0C 5H 5O 1 G 0200.00 6000.00 1000.00 1 1.32735713E+01 1.53094185E-02-5.50115205E-06 8.88634759E-10-5.32324947E-14 2 2.27075873E+03-4.54766674E+01-1.74078500E+00 5.05423476E-02-1.59658908E-05 3 -2.73894335E-08 1.84710017E-11 6.52156699E+03 3.30332364E+01 8.06253742E+03 4 C6H5O# C 6H 5O 1 G 0300.00 5000.00 1000.00 1 0.13414198E+02 0.16568124E-01-0.49319242E-05 0.71277612E-09-0.40864390E-13 2 -0.22550586E+03-0.46381676E+02-0.33557405E+01 0.61883949E-01-0.43446184E-04 3 0.92753298E-08 0.13507817E-11 0.43056396E+04 0.40200157E+02 4 C6H4OH# 0C 6H 5O 1 G 0300.00 5000.00 1000.00 1 0.13779563E+02 0.16367508E-01-0.48971697E-05 0.71227574E-09-0.41120438E-13 2 0.11955674E+05-0.47630394E+02-0.19387069E+01 0.56718133E-01-0.35267523E-04 3 0.36526806E-08 0.27459495E-11 0.16329568E+05 0.34105225E+02 4 C6H5O2 MF-BURCAT 0C 6H 5O 2G 0200.00 6000.00 1000.00 1 1.53210095E+01 1.90635836E-02-6.90890063E-06 1.12266384E-09-6.75533163E-14 2 1.01192586E+04-5.54641890E+01 6.21315217E-01 3.87686270E-02 2.99476833E-05 3 -7.77124708E-08 3.69056482E-11 1.49950465E+04 2.49794441E+01 1.70318713E+04 4 OC6H4OH 0C 6H 5O 2 G 0300.00 5000.00 1000.00 1 -0.28680062E+01 0.48046511E-01-0.20213529E-04 0.37413366E-08-0.25561183E-12 2 -0.14314042E+05 0.47972626E+02-0.32664216E+01 0.72835639E-01-0.57968322E-04 3 0.14403440E-07 0.23487022E-11-0.16911648E+05 0.40607937E+02 4 !MECHANISM OF TOLUENE benzyl 0C 7H 7O 0 G 0300.00 5000.00 1000.00 1 0.14451521E+02 0.22323409E-01-0.72202479E-05 0.11086372E-08-0.66355219E-13 2 0.17049973E+05-0.54730888E+02-0.47121730E+01 0.72093867E-01-0.52840940E-04 3 0.18332926E-07-0.22904658E-11 0.22674082E+05 0.45501709E+02 4 C6H4CH3 0C 7H 7O 0 G 0300.00 5000.00 1000.00 1 0.13686343E+02 0.22249535E-01-0.70373239E-05 0.10637213E-08-0.62992661E-13 2 0.28781602E+05-0.48606262E+02-0.35474486E+01 0.61160851E-01-0.31679134E-04 3 0.10949990E-08 0.28528477E-11 0.34182684E+05 0.43110756E+02 4 C6H4OHCO 0C 7H 5O 2 G 0300.00 5000.00 1000.00 1 0.26250809E+02 0.89460416E-02-0.21397943E-05 0.26367367E-09-0.13549363E-13 2 -0.19938434E+05-0.11411957E+03-0.12110838E+01 0.61665673E-01-0.25545143E-04 3 -0.63137384E-08 0.47046152E-11-0.10333853E+05 0.35576443E+02 4 HOC6H4CH2OO 0C 7H 7O 3 G 0300.00 5000.00 1000.00 1 0.11213660E+02 0.38049072E-01-0.14036586E-04 0.23677909E-08-0.15145173E-12 2 -0.12446613E+05-0.24645569E+02-0.41707492E+01 0.91290139E-01-0.70231959E-04 3 0.20282537E-07 0.22909756E-12-0.95057412E+04 0.50416073E+02 4 OC6H4CH3 0C 7H 7O 1 G 0300.00 5000.00 1000.00 1 0.73261833E+01 0.35739899E-01-0.13088922E-04 0.21956903E-08-0.13984673E-12 2 -0.17064180E+04-0.10470680E+02-0.36008995E+01 0.72381422E-01-0.48228336E-04 3 0.90683274E-08 0.23684448E-11 0.39322205E+03 0.43021164E+02 4 HOC6H4CH2 0C 7H 7O 1 G 0300.00 5000.00 1000.00 1 0.82586975E+01 0.36033109E-01-0.13515761E-04 0.23064899E-08-0.14871879E-12 2 -0.11910996E+04-0.16083267E+02-0.36051192E+01 0.79924382E-01-0.65464446E-04 3 0.24912325E-07-0.28695943E-11 0.93602649E+03 0.41097092E+02 4 C6H5CO 0C 7H 5O 1 G 0300.00 5000.00 1000.00 1 0.26774740E+02 0.46817856E-02-0.78398284E-06 0.73234342E-10-0.30958701E-14 2 0.56113867E+03-0.12106253E+03-0.22810972E+01 0.54210059E-01-0.15234797E-04 3 -0.10887473E-07 0.49300798E-11 0.11423319E+05 0.39765499E+02 4 C6H5CHOH 0C 7H 7O 1 G 0300.00 5000.00 1000.00 1 1.02615305E+01 1.55578917E-02-5.54166182E-06 8.89865066E-10-5.30836089E-14 2 2.69644257E+04-2.92211926E+01 1.63934946E+00 1.69922044E-02 5.28961483E-05 3 -9.02286424E-08 3.98154820E-11 3.01960941E+04 2.00912008E+01 3.17479394E+04 4 C6H5CH2O 0C 7H 7O 1 G 0300.00 5000.00 1000.00 1 0.10762488E+02 0.30655593E-01-0.10738148E-04 0.17451247E-08-0.10868436E-12 2 0.80504043E+04-0.30423080E+02-0.68475990E+01 0.81168644E-01-0.59274342E-04 3 0.18262895E-07-0.10218114E-11 0.12635879E+05 0.59700500E+02 4 HOC6H4CH2O 0C 7H 7O 2 G 0300.00 5000.00 1000.00 1 0.86332483E+01 0.38273387E-01-0.14289769E-04 0.24314730E-08-0.15650075E-12 2 -0.11905256E+05-0.14109512E+02-0.57563987E+01 0.88476494E-01-0.69227695E-04 3 0.22478005E-07-0.11195157E-11-0.91235498E+04 0.56115089E+02 4 C6H5CH2OO QB3-MF11 0C 7H 7O 2 G 0300.00 5000.00 1000.00 1 1.71115179E+01 2.68198282E-02-1.06205723E-05 1.91920856E-09-1.30061244E-13 2 6.71623207E+03-6.12436900E+01-2.24622429E+00 7.26022303E-02-3.67327921E-05 3 -8.74034681E-09 1.01564683E-11 1.24729027E+04 4.07042530E+01 4 C8H9# 0C 8H 9O 0 G 0300.00 5000.00 1000.00 1 0.16389204E+02 0.26334666E-01-0.81762873E-05 0.12212422E-08-0.71813351E-13 2 0.12399031E+05-0.61402687E+02-0.31032555E+01 0.73243372E-01-0.44297161E-04 3 0.92126609E-08 0.64196895E-12 0.18336816E+05 0.41555939E+02 4 C8H9#-1 0C 8H 9O 0 G 0300.00 5000.00 1000.00 1 0.17974991E+02 0.23962518E-01-0.71549252E-05 0.10375772E-08-0.59694484E-13 2 0.19424285E+05-0.69334557E+02-0.52652020E+01 0.88987760E-01-0.75449236E-04 3 0.34149732E-07-0.66695443E-11 0.25960561E+05 0.50940002E+02 4 C6H5C2H2 0C 8H 7O 0 G 0300.00 5000.00 1000.00 1 0.14594848E+02 0.23882853E-01-0.75691555E-05 0.11463872E-08-0.68014537E-13 2 0.34474055E+05-0.52785233E+02-0.18172119E+01 0.60460128E-01-0.27423970E-04 3 -0.40506389E-08 0.48146214E-11 0.39538484E+05 0.34447075E+02 4 C14H13# 0C 14H 13O 0G 0300.00 5000.00 1000.00 1 0.30027111E+02 0.38646519E-01-0.12025117E-04 0.17950720E-08-0.10530421E-12 2 0.19811254E+05-0.13240137E+03-0.80962801E+01 0.13499202E+00-0.95191011E-04 3 0.28873552E-07-0.22656774E-11 0.31146320E+05 0.67697067E+02 4 !HOC6H4CH3 0C 7H 8O 1 G 0300.00 5000.00 1000.00 1 ! 0.51022620E+01 0.44136040E-01-0.18076045E-04 0.32825180E-08-0.22121157E-12 2 !-0.18428398E+05 0.14670639E+01-0.34655142E+01 0.75982571E-01-0.51114544E-04 3 ! 0.11117235E-07 0.16274848E-11-0.17099475E+05 0.42250137E+02 4 HOC6H4CH3 BURCAT 0C 7H 8O 1 G 0300.00 5000.00 1000.00 1 !mf 0.15932987E+02 0.27011160E-01-0.99448722E-05 0.16296689E-08-0.98513298E-13 2 -0.23592065E+05-0.59732841E+02 0.42258267E+00 0.45551636E-01 0.32012513E-04 3 -0.81121959E-07 0.37665658E-10-0.18202621E+05 0.26032903E+02-0.15911701E+05 4 C6H4OHCHO 0C 7H 6O 2 G 0300.00 5000.00 1000.00 1 0.26727764E+02 0.11687560E-01-0.35472192E-05 0.52110433E-09-0.30284291E-13 2 -0.37618062E+05-0.11665517E+03-0.23217714E+01 0.73937416E-01-0.44468834E-04 3 0.69972113E-08 0.12057886E-11-0.27919160E+05 0.39755146E+02 4 C6H5CH2OH 0C 7H 8O 1 G 0300.00 5000.00 1000.00 1 0.11269509E+02 0.37149373E-01-0.14254149E-04 0.24727249E-08-0.16134546E-12 2 -0.92585859E+04-0.28077469E+02-0.40976644E+01 0.81227809E-01-0.52230549E-04 3 0.90553014E-08 0.24712715E-11-0.54439961E+04 0.50132618E+02 4 C6H5CH2OOH 0C 7H 8O 2 G 0300.00 5000.00 1000.00 1 0.11269509E+02 0.37149373E-01-0.14254149E-04 0.24727249E-08-0.16134546E-12 2 -0.92585859E+04-0.28077469E+02-0.40976644E+01 0.81227809E-01-0.52230549E-04 3 0.90553014E-08 0.24712715E-11-0.54439961E+04 0.50132618E+02 4 bibenzyl 0C 14H 14O 0 G 0300.00 5000.00 1000.00 1 0.29121008E+02 0.43893188E-01-0.14857219E-04 0.23578921E-08-0.14450298E-12 2 0.31144297E+04-0.12893396E+03-0.83961201E+01 0.13422851E+00-0.81228864E-04 3 0.11706467E-07 0.40160093E-11 0.14418531E+05 0.68919365E+02 4 stilbene 0C 14H 12O 0G 0300.00 5000.00 1000.00 1 0.27197937E+02 0.42290483E-01-0.14783480E-04 0.24010998E-08-0.14958465E-12 2 0.16200305E+05-0.11940059E+03-0.69465008E+01 0.12765117E+00-0.81015671E-04 3 0.14045111E-07 0.31788166E-11 0.26165121E+05 0.59502800E+02 4 !MECHANISM OF CYCLOPENTENE C5H8# C 5H 8O 0 G 0300.00 5000.00 1000.00 1 4.03261E+00 3.27621E-02 -1.26209E-05 2.19041E-09 -1.42696E-13 2 8.71600E+02 1.97289E-01 -4.35697E+00 5.19141E-02 -2.18869E-05 3 -3.29975E-09 3.80784E-12 3.35629E+03 4.44739E+01 4 C5H8-12 C 5H 8O 0 G 0300.00 5000.00 1000.00 1 0.11842818E+02 0.20301070E-01-0.67252231E-05 0.10506498E-08-0.63661506E-13 2 0.11569117E+05-0.36193130E+02 0.63297063E+00 0.46450026E-01-0.26112299E-04 3 0.50091677E-08 0.41070825E-12 0.15082342E+05 0.23348232E+02 4 C5H7# C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.10825540E+02 0.18323712E-01-0.54506027E-05 0.78902423E-09-0.45379827E-13 2 0.19849064E+05-0.35182632E+02-0.43391600E+01 0.54159645E-01-0.35500372E-04 3 0.11872011E-07-0.17570134E-11 0.24683967E+05 0.45493938E+02 4 C5H7#Y C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.10627721E+02 0.18454375E-01-0.54704155E-05 0.78715573E-09-0.44934322E-13 2 0.13750512E+05-0.34146465E+02-0.38126223E+01 0.50147403E-01-0.27462424E-04 3 0.52330722E-08 0.23700302E-12 0.18507145E+05 0.43354416E+02 4 C5H7#V C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.10180723E+02 0.18947227E-01-0.56816752E-05 0.82814189E-09-0.47904324E-13 2 0.27145736E+05-0.31853241E+02-0.35276096E+01 0.46501085E-01-0.19530247E-04 3 -0.15096520E-08 0.22831049E-11 0.31811576E+05 0.42407509E+02 4 C5H7-1s C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.13535291E+02 0.14755227E-01-0.40365962E-05 0.55038296E-09-0.30397583E-13 2 0.36398219E+05-0.42910957E+02 0.10102913E+01 0.47329500E-01-0.37906382E-04 3 0.18942545E-07-0.46004975E-11 0.40241992E+05 0.22981096E+02 4 C5H7-2t C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.13085684E+02 0.14856261E-01-0.40114423E-05 0.53953303E-09-0.29395052E-13 2 0.35380070E+05-0.39796928E+02 0.75710320E+00 0.49347296E-01-0.45468300E-04 3 0.27554355E-07-0.77422417E-11 0.39070949E+05 0.24526548E+02 4 C5H7-4t C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.12619583E+02 0.14950674E-01-0.40118939E-05 0.53983290E-09-0.29568375E-13 2 0.32243912E+05-0.38948853E+02 0.75317645E+00 0.46317827E-01-0.34164801E-04 3 0.13351998E-07-0.21755779E-11 0.35703871E+05 0.22996468E+02 4 C5H7-3t C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.12345351E+02 0.18730117E-01-0.59229424E-05 0.89431101E-09-0.52875022E-13 2 0.31284840E+05-0.42151211E+02 0.42308807E+01 0.24457168E-01 0.41350027E-05 3 -0.84797280E-08 0.16412931E-11 0.35187812E+05 0.58466816E+01 4 C5H7-5p C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.11191008E+02 0.17708592E-01-0.51785605E-05 0.73931072E-09-0.42051235E-13 2 0.37328652E+05-0.29865883E+02 0.64615750E+00 0.53074013E-01-0.52386011E-04 3 0.31006643E-07-0.79222826E-11 0.39935824E+05 0.23094610E+02 4 C5H7-12-5p C 5H 7O 0 G 0300.00 5000.00 1000.00 1 0.13726429E+02 0.14088789E-01-0.37314239E-05 0.49567744E-09-0.26822135E-13 2 0.35783562E+05-0.44248642E+02-0.24392813E+00 0.55519398E-01-0.54269291E-04 3 0.31835043E-07-0.82835900E-11 0.39701082E+05 0.27711235E+02 4 C5H9# C 5H 9O 0 G 0300.00 5000.00 1000.00 1 9.04875E+00 2.67967E-02 -8.69665E-06 1.33362E-09 -7.94803E-14 2 6.75857E+03 -2.50045E+01 -6.09849E+00 6.32478E-02 -3.48625E-05 3 3.65881E-09 2.44852E-12 1.13153E+04 5.48538E+01 4 C5H9 C 5H 9O 0 G 0300.00 5000.00 1000.00 1 1.15745E+01 2.21084E-02 -6.56228E-06 9.42188E-10 -5.35366E-14 2 1.66722E+04 -3.19960E+01 -8.85040E-01 5.90635E-02 -4.73812E-05 3 2.08979E-08 -3.67432E-12 1.99957E+04 3.17793E+01 4 MCP C 6H 10O 0 G 0300.00 5000.00 1000.00 1 0.11536016E+02 0.32140490E-01-0.11846740E-04 0.19960575E-08-0.12750911E-12 2 -0.53264746E+04-0.39499451E+02-0.40796714E+01 0.67783967E-01-0.37008485E-04 3 0.59391412E-08 0.10267873E-11-0.36190686E+03 0.43704361E+02 4 RMCP1 C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.13873332E+02 0.24964714E-01-0.80716418E-05 0.12445720E-08-0.75006672E-13 2 0.15452842E+05-0.50558205E+02-0.37768483E+01 0.67857273E-01-0.44802000E-04 3 0.14575185E-07-0.19253230E-11 0.20937605E+05 0.42856590E+02 4 RMCP2 C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.14053507E+02 0.24486154E-01-0.78394123E-05 0.12010655E-08-0.72106268E-13 2 0.18341211E+05-0.50915588E+02-0.49158297E+01 0.76581188E-01-0.64536289E-04 3 0.32158336E-07-0.74590585E-11 0.23900064E+05 0.47900997E+02 4 RMCPY1 C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.13633660E+02 0.25172489E-01-0.81381741E-05 0.12538645E-08-0.75480082E-13 2 0.93705625E+04-0.49290154E+02-0.32480927E+01 0.63820004E-01-0.36681195E-04 3 0.78331199E-08 0.11149999E-12 0.14760687E+05 0.40709034E+02 4 RMCPY2 C 6H 9O 0 G 0300.00 5000.00 1000.00 1 0.13284031E+02 0.25177231E-01-0.80758009E-05 0.12374193E-08-0.74212514E-13 2 0.95473730E+04-0.47591225E+02-0.35289767E+01 0.66731751E-01-0.46315534E-04 3 0.18223426E-07-0.35650066E-11 0.14781354E+05 0.41324966E+02 4 MCPD C 6H 8O 0 G 0300.00 5000.00 1000.00 1 0.11055406E+02 0.26760619E-01-0.98032706E-05 0.16448022E-08-0.10477029E-12 2 0.70527422E+04-0.35929955E+02-0.35884159E+01 0.65579586E-01-0.41417687E-04 3 0.71932300E-08 0.17538306E-11 0.11066391E+05 0.39900093E+02 4 RMCPD C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.13601056E+02 0.19112684E-01-0.58309693E-05 0.85892521E-09-0.49962787E-13 2 0.30698590E+05-0.47533340E+02-0.44133873E+01 0.74300565E-01-0.68765970E-04 3 0.33237644E-07-0.66719573E-11 0.35327145E+05 0.44048241E+02 4 RMCPDY C 6H 7O 0 G 0300.00 5000.00 1000.00 1 0.12811765E+02 0.19838616E-01-0.60877323E-05 0.90033503E-09-0.52509432E-13 2 0.19245729E+05-0.43404533E+02-0.31797397E+01 0.65515146E-01-0.53103620E-04 3 0.21857966E-07-0.36825083E-11 0.23557526E+05 0.38813900E+02 4 !MECHANISM OF nDECANE C10H22-1 C 10H 22O 0 G 0300.00 5000.00 1000.00 1 0.19032457E+02 0.64625382E-01-0.22545857E-04 0.36630867E-08-0.22860102E-12 2 -0.40109480E+05-0.65238510E+02-0.27127847E+00 0.10741556E+00-0.37090995E-04 3 -0.18928425E-07 0.13422413E-10-0.34434777E+05 0.36707123E+02 4 C3H6O3KP C 3H 6O 3 G 0300.00 5000.00 1000.00 1 0.16870092E+02 0.68185821E-01-0.24252884E-04 0.39975974E-08-0.25215041E-12 2 -0.39237465E+05-0.53114212E+02-0.18994358E+00 0.10673244E+00-0.35085766E-04 3 -0.21366752E-07 0.14464667E-10-0.34442055E+05 0.36377739E+02 4 C4H8O3KP C 4H 8O 3 G 0300.00 5000.00 1000.00 1 0.16870092E+02 0.68185821E-01-0.24252884E-04 0.39975974E-08-0.25215041E-12 2 -0.39237465E+05-0.53114212E+02-0.18994358E+00 0.10673244E+00-0.35085766E-04 3 -0.21366752E-07 0.14464667E-10-0.34442055E+05 0.36377739E+02 4 C10H20O3KP C 10H 20O 3 G 0300.00 5000.00 1000.00 1 0.16870092E+02 0.68185821E-01-0.24252884E-04 0.39975974E-08-0.25215041E-12 2 -0.39237465E+05-0.53114212E+02-0.18994358E+00 0.10673244E+00-0.35085766E-04 3 -0.21366752E-07 0.14464667E-10-0.34442055E+05 0.36377739E+02 4 C8H16O3KP C 8H 16O 3 G 0300.00 5000.00 1000.00 1 0.16870092E+02 0.68185821E-01-0.24252884E-04 0.39975974E-08-0.25215041E-12 2 -0.39237465E+05-0.53114212E+02-0.18994358E+00 0.10673244E+00-0.35085766E-04 3 -0.21366752E-07 0.14464667E-10-0.34442055E+05 0.36377739E+02 4 C7H14O3KP C 7H 14O 3 G 0300.00 5000.00 1000.00 1 0.16870092E+02 0.68185821E-01-0.24252884E-04 0.39975974E-08-0.25215041E-12 2 -0.39237465E+05-0.53114212E+02-0.18994358E+00 0.10673244E+00-0.35085766E-04 3 -0.21366752E-07 0.14464667E-10-0.34442055E+05 0.36377739E+02 4 C5H10O3KP C 5H 10O 3 G 0300.00 5000.00 1000.00 1 0.16870092E+02 0.68185821E-01-0.24252884E-04 0.39975974E-08-0.25215041E-12 2 -0.39237465E+05-0.53114212E+02-0.18994358E+00 0.10673244E+00-0.35085766E-04 3 -0.21366752E-07 0.14464667E-10-0.34442055E+05 0.36377739E+02 4 C6H12O3KP C 6H 12O 3 G 0300.00 5000.00 1000.00 1 0.16870092E+02 0.68185821E-01-0.24252884E-04 0.39975974E-08-0.25215041E-12 2 -0.39237465E+05-0.53114212E+02-0.18994358E+00 0.10673244E+00-0.35085766E-04 3 -0.21366752E-07 0.14464667E-10-0.34442055E+05 0.36377739E+02 4 C10H20Z C 10H 20O 0 G 0300.00 5000.00 1000.00 1 0.16391342E+02 0.63553333E-01-0.22661807E-04 0.37406274E-08-0.23610421E-12 2 -0.25240113E+05-0.50719490E+02 0.23275834E-01 0.99592172E-01-0.30397352E-04 3 -0.23113971E-07 0.14680266E-10-0.20582572E+05 0.35398487E+02 4 C9H18Z C 9H 18O 0 G 0300.00 5000.00 1000.00 1 0.14686795E+02 0.57356175E-01-0.20534071E-04 0.34003371E-08-0.21517677E-12 2 -0.20366654E+05-0.42296532E+02 0.84051013E-01 0.90583488E-01-0.30064262E-04 3 -0.18365963E-07 0.12461884E-10-0.16294673E+05 0.34199604E+02 4 C8H16Z C 8H 16O 0 G 0300.00 5000.00 1000.00 1 0.12500983E+02 0.51377255E-01-0.18412831E-04 0.30503251E-08-0.19303020E-12 2 -0.18237984E+05-0.32924850E+02 0.83888716E+00 0.77428035E-01-0.26887175E-04 3 -0.11294274E-07 0.82287779E-11-0.14874707E+05 0.28496531E+02 4 C6H12Z C 6H 12O 0 G 0300.00 5000.00 1000.00 1 0.85515995E+01 0.39396789E-01-0.14277010E-04 0.23845530E-08-0.15180168E-12 2 -0.11259659E+05-0.15673141E+02 0.10665774E+01 0.55171594E-01-0.16567761E-04 3 -0.10185071E-07 0.64049209E-11-0.90673936E+04 0.23952820E+02 4 C7H14Z C 7H 14O 0 G 0300.00 5000.00 1000.00 1 0.10572663E+02 0.45303468E-01-0.16294991E-04 0.27055032E-08-0.17142921E-12 2 -0.14767274E+05-0.24557022E+02 0.96197104E+00 0.66234067E-01-0.21565682E-04 3 -0.10904247E-07 0.73759280E-11-0.11972017E+05 0.26185778E+02 4 C10H22O2P C 10H 22O 2 G 0300.00 5000.00 1000.00 1 0.24345242E+02 0.63453369E-01-0.21726237E-04 0.34888712E-08-0.21625219E-12 2 -0.54030867E+05-0.84722061E+02 0.61041288E+01 0.87279841E-01 0.24273155E-04 3 -0.85926288E-07 0.37700999E-10-0.48265781E+05 0.14782654E+02 4 C3H6O2PZ C 3H 6O 2 G 0300.00 5000.00 1000.00 1 0.10439779E+02 0.17573746E-01-0.60961356E-05 0.98704911E-09-0.61481954E-13 2 -0.11944713E+05-0.24793179E+02 0.36786113E+01 0.32269310E-01-0.10301906E-04 3 -0.76882758E-08 0.48891334E-11-0.99506963E+04 0.10972757E+02 4 C4H8O2PZ C 4H 8O 2 G 0300.00 5000.00 1000.00 1 0.12085312E+02 0.24101434E-01-0.84211642E-05 0.13701739E-08-0.85618842E-13 2 -0.15307617E+05-0.31675331E+02 0.48180485E+01 0.30885328E-01 0.20026109E-04 3 -0.46138091E-07 0.19504962E-10-0.12955774E+05 0.84560547E+01 4 C5H10O2PZ C 5H 10O 2 G 0300.00 5000.00 1000.00 1 0.14969498E+02 0.28770164E-01-0.99037907E-05 0.15955758E-08-0.99077573E-13 2 -0.19431354E+05-0.45580223E+02-0.18240961E+01 0.83592340E-01-0.74631680E-04 3 0.33072627E-07-0.49164097E-11-0.15378682E+05 0.38679565E+02 4 C6H12O2PZ C 6H 12O 2 G 0300.00 5000.00 1000.00 1 0.17024288E+02 0.34634106E-01-0.11907131E-04 0.19145550E-08-0.11861375E-12 2 -0.22956430E+05-0.54661476E+02-0.20670915E+01 0.95592089E-01-0.81802391E-04 3 0.34420939E-07-0.46383891E-11-0.18268264E+05 0.41501236E+02 4 C9H18O2PZ C 9H 18O 2 G 0300.00 5000.00 1000.00 1 0.21699244E+02 0.54285429E-01-0.18882554E-04 0.30640508E-08-0.19118690E-12 2 -0.32758834E+05-0.73235466E+02 0.62304964E+01 0.70473999E-01 0.38555885E-04 3 -0.96961585E-07 0.41784121E-10-0.27919174E+05 0.11559118E+02 4 C7H14O2PZ C 7H 14O 2 G 0300.00 5000.00 1000.00 1 0.17763977E+02 0.42268522E-01-0.14714673E-04 0.23891951E-08-0.14914568E-12 2 -0.25784664E+05-0.56057137E+02 0.62645507E+01 0.49564976E-01 0.45631437E-04 3 -0.92611863E-07 0.38814080E-10-0.22091215E+05 0.78347859E+01 4 C8H16O2PZ C 8H 16O 2 G 0300.00 5000.00 1000.00 1 0.19787510E+02 0.48176270E-01-0.16738861E-04 0.27123812E-08-0.16898931E-12 2 -0.29293918E+05-0.64957291E+02 0.62842817E+01 0.59758000E-01 0.42735555E-04 3 -0.95437876E-07 0.40532175E-10-0.25009027E+05 0.95422373E+01 4 C5H10Y C 5H 10O 0 G 0300.00 5000.00 1000.00 1 0.48735237E+01 0.36074415E-01-0.13478648E-04 0.22992548E-08-0.14849963E-12 2 -0.69440381E+04 0.25640106E+01 0.10430759E+01 0.43847196E-01-0.87412336E-05 3 -0.14151109E-07 0.76163078E-11-0.60194883E+04 0.22424574E+02 4 C4H8OA C 4H 8O 1 G 0300.00 5000.00 1000.00 1 0.78544631E+01 0.25887879E-01-0.92356704E-05 0.15248637E-08-0.96257942E-13 2 -0.29878918E+05-0.13730366E+02-0.19119226E+01 0.52698199E-01-0.32785865E-04 3 0.67593700E-08 0.11583668E-11-0.27227180E+05 0.36639725E+02 4 C10H20OA C 10H 20O 1 G 0300.00 5000.00 1000.00 1 0.20839981E+02 0.60064841E-01-0.20850150E-04 0.33759531E-08-0.21019722E-12 2 -0.50495207E+05-0.70039574E+02-0.10854400E+00 0.11496060E+00-0.64491447E-04 3 0.86950944E-08 0.41273686E-11-0.44644766E+05 0.38735161E+02 4 C3H6O2PY C 3H 6O 2 G 0300.00 5000.00 1000.00 1 0.10909508E+02 0.16794676E-01-0.57275392E-05 0.91581626E-09-0.56526222E-13 2 -0.12332066E+05-0.27471462E+02 0.51672029E+00 0.51106941E-01-0.47172194E-04 3 0.22034492E-07-0.36731447E-11-0.98368721E+04 0.24594032E+02 4 C10H20OK C 10H 20O 1 G 0300.00 5000.00 1000.00 1 0.20810255E+02 0.59837278E-01-0.20703736E-04 0.33441525E-08-0.20784618E-12 2 -0.54216453E+05-0.70182175E+02-0.14856372E+01 0.12389717E+00-0.84923042E-04 3 0.27395059E-07-0.18595774E-11-0.48226449E+05 0.44278118E+02 4 C8H16OA C 8H 16O 1 G 0300.00 5000.00 1000.00 1 0.16818151E+02 0.48181277E-01-0.16752190E-04 0.27164362E-08-0.16935562E-12 2 -0.43479938E+05-0.52365341E+02 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0.30559153E-07-0.43843913E-11-0.26035541E+05 0.30032263E+02 4 R363C7H15O4UP C 7H 15O 4 G 0300.00 5000.00 1000.00 1 0.24554520E+02 0.40158179E-01-0.12464674E-04 0.18648092E-08-0.10996765E-12 2 -0.42169789E+05-0.90336807E+02 0.38772664E+01 0.76807573E-01 0.79294241E-05 3 -0.65905574E-07 0.31391102E-10-0.35972883E+05 0.20365015E+02 4 R364C7H15O4UP C 7H 15O 4 G 0300.00 5000.00 1000.00 1 0.24554520E+02 0.40158179E-01-0.12464674E-04 0.18648092E-08-0.10996765E-12 2 -0.42169789E+05-0.89643639E+02 0.38772664E+01 0.76807573E-01 0.79294241E-05 3 -0.65905574E-07 0.31391102E-10-0.35972883E+05 0.21058184E+02 4 R365C6H13O4UP C 6H 13O 4 G 0300.00 5000.00 1000.00 1 0.22502577E+02 0.34321550E-01-0.10495176E-04 0.15548691E-08-0.91148531E-13 2 -0.38652570E+05-0.80596886E+02 0.39184082E+01 0.66178851E-01 0.11898082E-04 3 -0.64167260E-07 0.30061016E-10-0.33061367E+05 0.19093420E+02 4 R366C9H19 C 9H 19O 0 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 RC3H5O C 3H 5O 1 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 RC4H7O C 4H 7O 1 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 RC10H19O C 10H 19O 1 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 RC8H15O C 8H 15O 1 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 RC7H13O C 7H 13O 1 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 RC6H11O C 6H 11O 1 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 RC5H9O C 5H 9O 1 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 RC3H5O3 C 3H 5O 3 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 RC9H17O C 9H 17O 1 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 RC4H7O3 C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 RC10H19O3 C 10H 19O 3 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 RC8H15O3 C 8H 15O 3 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 RC7H13O3 C 7H 13O 3 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 RC6H11O3 C 6H 11O 3 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 RC5H9O3 C 5H 9O 3 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 RC9H17O3 C 9H 17O 3 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 C10H19OE#4 C 10H 19O 1 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 C10H19OE#5 C 10H 19O 1 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 C10H19OE#6 C 10H 19O 1 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 C10H19O3E#4U C 10H 19O 3 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 C10H19O3E#5U C 10H 19O 3 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 C10H19O3E#6U C 10H 19O 3 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 C10H19O3E#4P C 10H 19O 3 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 C10H19O3E#5P C 10H 19O 3 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 C10H19O3E#6P C 10H 19O 3 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 C10H19O5E#4UP C 10H 19O 5 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 C10H19O5E#5UP C 10H 19O 5 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 C10H19O5E#6UP C 10H 19O 5 G 0300.00 5000.00 1000.00 1 0.14534695E+02 0.59154738E-01-0.20245656E-04 0.32466991E-08-0.20087132E-12 2 -0.10557553E+05-0.39016983E+02-0.49110439E+00 0.10129540E+00-0.49427075E-04 3 -0.32822169E-08 0.84198854E-11-0.69668657E+04 0.37248745E+02 4 END REACTIONS !***************************************************************************! !especes excitees! R1H+B1O+M=OHE+M 6.0E14 0.0 6.94E3 !! B4CH+O2=B2CO+OHE 4.0E13 0.0 0.0 !! OHE+AR=R2OH+AR 5.2E10 0.5 0.0 !! OHE+H2O=R2OH+H2O 8.6E12 0.5 0.0 !! OHE+H2=R2OH+H2 1.5E12 0.5 0.0 !! OHE+R1H=R2OH+R1H 1.5E12 0.5 0.0 !! OHE+O2=R2OH+O2 1.5E12 0.5 0.0 !! OHE+B1O=R2OH+B1O 1.5E12 0.5 0.0 !! OHE+R2OH=R2OH+R2OH 1.5E12 0.5 0.0 !! OHE=>R2OH 1.4E6 0.0 0.0 !! OHE+CO2=R2OH+CO2 2.75E12 0.5 -968. !! OHE+B2CO=R2OH+B2CO 3.23E12 0.5 -787. !! OHE+CH4=R2OH+CH4 3.36E12 0.5 -635. !! R9C2H+B1O=B2CO+CHE 6.2E12 0.0 0.0 !! R9C2H+O2=CO2+CHE 2.17E10 0.0 0.0 !! CHE+AR=B4CH+AR 4.0E10 0.5 0.0 !! CHE+O2=B4CH+O2 2.48E6 2.14 0.0 !! CHE+H2O=B4CH+H2O 5.3E13 0.0 0.0 !! CHE+H2=B4CH+H2 1.47E14 0.0 1360. !! CHE+CO2=B4CH+CO2 2.41E-1 4.3 -1694. !! CHE+B2CO=B4CH+B2CO 2.44E12 0.5 0.0 !! CHE+CH4=B4CH+CH4 1.73E13 0.0 167. !! CHE=>B4CH 1.86E6 0.0 0.0 !! !********************************************! ! REACTIONS DE LA MATRICE O(0)C(y)H(z) ! !********************************************! !****** REACTIONS DE H2******! R1H+R1H+M=H2+M 1.87E18 -1.00 0.00 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ H2/0.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ !****** REACTIONS DE B4CH ******! B4CH+R1H=B3C+H2 7.8E13 0. 0. !(2,-2)! !****** REACTIONS DE B6CH2 ******! B6CH2+M=B5CH2+M 1.51E13 0.0 0.0 O2/.4/ B2CO/.75/ CO2/1.5/ H2O/6.5/ CH4/.48/ C2H4Z/1.6/ AR/.24/ B6CH2+R1H=B4CH+H2 3.0E13 0. 0. !(4,-4)! !****** REACTIONS DE B5CH2 ******! B5CH2+R1H=B4CH+H2 6.0E12 0. -1.8E3 !(5,-5)! B5CH2+B3C=R9C2H+R1H 5.0E13 0. 0. !(6,-6)! B5CH2+B5CH2=>C2H2+R1H+R1H 1.2E14 0. 0.8E3 !(7)! !****** REACTIONS DE R4CH3 ******! R4CH3+M=B5CH2+R1H+M 2.91E16 0.0 90.7E3 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ R4CH3+R1H=B6CH2+H2 6.0E13 0. 15.0E3 !(9,-9)! R4CH3+B4CH=R10C2H3V+R1H 3.0E13 0. 0. !(10,-10) R4CH3+B6CH2=C2H4Z+R1H 1.8E13 0. 0. !(11,-11)! R4CH3+B5CH2=C2H4Z+R1H 4.2E13 0. 0. !(12,-12)! R4CH3+B3C=C2H2+R1H 5.0E13 0. 0. !(13,-13)! R4CH3+R4CH3(+M)=>C2H6(+M) 3.61E13 0. 0. !(14)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 3.63E41 -7.0 2.76E3 / TROE / 0.62 73 1180 / C2H6(+M)=>R4CH3+R4CH3(+M) 1.8E21 -1.24 90.9E3 !(-14)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 1.89E49 -8.24 93.7E3/ TROE / 0.62 73 1180 / R4CH3+R4CH3=R11C2H5+R1H 3.0E13 0. 13.5E3 !(15,-15)! R4CH3+R4CH3=C2H4Z+H2 2.1E14 0. 19.3E3 !(16,-16)! !****** REACTIONS DE CH4 ******! R1H+R4CH3(+M)=>CH4(+M) 1.67E14 0. 0. !(17)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 1.408E24 -1.8 0.0 / TROE / 0.37 3315 61 / CH4(+M)=>R4CH3+R1H(+M) 2.4E16 0. 105.0E3 !(-17)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/0.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 1.29E18 0.00 90.9E3 / TROE / 0 1350 1 7830 / CH4(+CH4)=>R4CH3+R1H(+CH4) 2.4E16 0. 105.0E3 !(-17')! LOW / 8.43E17 0.00 90.9E3 / TROE / 0.69 90 2210 / CH4+R1H=R4CH3+H2 1.3E04 3. 8.0E3 !(18,-18)! CH4+B4CH=C2H4Z+R1H 3.0E13 0. -0.4E3 !(19,-19)! CH4+B6CH2=R4CH3+R4CH3 4.2E13 0. 0. !(20,-20)! !****** REACTIONS DE R9C2H ******! R9C2H+B6CH2=C2H2+B4CH 1.8E13 0. 0. !(21,-21)! R9C2H+B5CH2=C2H2+B4CH 1.8E13 0. 0. !(22,-22)! R9C2H+CH4=C2H2+R4CH3 1.2E12 0. 0. !(23,-23)! !****** REACTIONS DE C2H2 ******! C2H2+M=R9C2H+R1H+M 1.14E17 0. 107.0E3 !(24,-24)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ C2H2+R1H=R9C2H+H2 6.6E13 0. 27.7E3 !(25,-25)! !****** REACTIONS DE R10C2H3V ******! R10C2H3V(+M)=C2H2+R1H(+M) 2.0E14 0. 39.8E3 !(26,-26)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 1.19E42 -7.50 45.55E3 / TROE /0.35 1.0 1.E8/ R10C2H3V+R1H=C2H2+H2 1.2E13 0. 0. !(27,-27)! R10C2H3V+B6CH2=C2H2+R4CH3 1.8E13 0. 0. !(28,-28)! R10C2H3V+B5CH2=C2H2+R4CH3 1.8E13 0. 0. !(29,-29)! R10C2H3V+R4CH3=CH4+C2H2 3.9E11 0. 0. !(30,-30)! R10C2H3V+R9C2H=2C2H2 9.6E11 0. 0. !(31,-31)! R10C2H3V+R10C2H3V=C2H4Z+C2H2 9.6E11 0. 0. !(32,-32)! !****** REACTIONS DE C2H4Z ******! C2H4Z+M=C2H2+H2+M 9.97E16 0. 71.6E3 !(33,-33)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ C2H4Z+M=R10C2H3V+R1H+M 7.40E17 0. 96.7E3 !(34,-34)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ !C2H4Z+R1H=R10C2H3V+H2 5.4E14 0. 14.8E3 !(35,-35)! C2H4Z+R1H=R10C2H3V+H2 5.0E7 1.93 13.0E3 !(35,-35)SLAGLE96! !C2H4Z+R4CH3=CH4+R10C2H3V 4.1E12 0. 11.1E3 !(36,-36)! C2H4Z+R4CH3=CH4+R10C2H3V 6.3E11 0. 16.0E3 !(36,-36)BACK89! !****** REACTIONS DE R11C2H5 ******! !C2H4Z+R1H(+M)=>R11C2H5(+M) 3.97E09 1.28 1.3E3 ! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ ! LOW / 1.35E19 0.00 0.76E3 / ! TROE / 0.76 40 1025/ R11C2H5(+M)=C2H4Z+R1H(+M) 8.2E13 0. 40.0E3 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ LOW / 3.40E17 0.00 33.4E3 / TROE / 0.75 97 1379/ R11C2H5+R1H=C2H4Z+H2 1.8E12 0. 0. !(38,-38)! R11C2H5+R1H=C2H6 3.6E13 0. 0. !(39,-39>! R11C2H5+B6CH2=C2H4Z+R4CH3 9.0E12 0. 0. !(40,-40)! R11C2H5+B5CH2=C2H4Z+R4CH3 1.8E13 0. 0. !(41,-41)! R11C2H5+R4CH3=C2H4Z+CH4 1.1E12 0. 0. !(42,-42)! R11C2H5+R9C2H=C2H2+C2H4Z 1.8E12 0 0. !(43,-43)! R11C2H5+R10C2H3V=2C2H4Z 4.8E11 0. 0. !(44,-44)! R11C2H5+R10C2H3V=C2H2+C2H6 4.8E11 0. 0. !(45,-45)! R11C2H5+R11C2H5=C2H4Z+C2H6 1.4E12 0. 0. !(46,-46)! !****** REACTIONS DE C2H6 ******! C2H6+M=C2H4Z+H2+M 2.3E17 0. 67.4E3 !(47,-47)! C2H6+R1H=R11C2H5+H2 1.4E9 1.5 7.4E3 !(48,-48)! C2H6+B6CH2=R4CH3+R11C2H5 1.1E14 0. 0. !(49,-49)! C2H6+R4CH3=R11C2H5+CH4 1.5E-7 6.0 5.8E3 !(50,-50)! C2H6+R9C2H=C2H2+R11C2H5 3.6E12 0. 0. !(51,-51)! C2H6+R10C2H3V=R11C2H5+C2H4Z 6.0E2 3.3 10.5E3 !(52,-52)! !***************************************************************************! !***************************************************************************! !******************************************************! ! REACTIONS DE LA MATRICE O(x)C(y)H(z) x>0 ! !******************************************************! !****** REACTIONS DE B1O ******! B1O+H2=R2OH+R1H 5.1E4 2.67 6.2E3 !(53,-53)! B1O+B4CH=B2CO+R1H 3.9E13 0. 0. !(54,-54)! B1O+B4CH=B3C+R2OH 1.5E13 0. 4.7E3 !(55,-55)! B1O+B6CH2=>B2CO+2R1H 1.5E13 0. 0. !(56) ! B1O+B6CH2=B2CO+H2 1.5E13 0. 0. !(57,-57) ! B1O+B5CH2=>B2CO+2R1H 7.2E13 0. 0. !(58) ! B1O+B5CH2=B2CO+H2 4.8E13 0. 0. !(59,-59)! B1O+R4CH3=HCHO+R1H 8.4E13 0. 0. !(60,-60)! B1O+R4CH3=R7CH3O 8.0E15 -2.12 0.6E3 !(61,-61)! B1O+CH4=R4CH3+R2OH 7.2E8 1.56 8.4E3 !(62,-62)! B1O+R9C2H=B4CH+B2CO 1.0E13 0. 0. !(63,-63)! B1O+C2H2=B5CH2+B2CO 2.17E06 2.1 1.6E3 !(64,-64)! B1O+C2H2=R12CHCOZ+R1H 5.06E06 2.1 1.6E3 !(65,-65)! R2OH+R9C2H=C2H2+B1O 1.8E13 0. 0. !(89,-89)! modif MF B1O+R10C2H3V=R4CH3+B2CO 3.0E13 0. 0. !(66,-66)! B1O+R10C2H3V=CH2COZ+R1H 9.6E13 0. 0. !(67,-67)! B1O+C2H4Z=R4CH3+R5CHO 8.1E6 1.88 0.2E3 !(68,-68)! B1O+C2H4Z=HCHO+B5CH2 4.00E5 1.88 0.2E3 !(69,-69)! B1O+C2H4Z=CH2COZ+H2 6.6E5 1.88 0.2E3 !(70,-70)! B1O+C2H4Z=R13CH2CHO+R1H 4.7E6 1.88 0.2E3 !(71,-71)! B1O+C2H4Z=R2OH+R10C2H3V 1.5E7 1.91 3.7E3 !(72,-72)! B1O+R11C2H5=HCHO+R4CH3 1.1E13 0. 0. !(73,-73)! B1O+R11C2H5=CH3CHO+R1H 5.5e13 0. 0. !(74,-74)! B1O+R11C2H5=C2H4Z+R2OH 3.0E13 0. 0. !(75,-75)! B1O+C2H6=R11C2H5+R2OH 1.0E9 1.5 5.8E3 !(76,-76)! !****** REACTIONS DE R2OH ******! R1H+B1O+M=R2OH+M 1.18E19 -1.0 0.0 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ R1H+R2OH+M=H2O+M 5.53E+22 -2.0 0.0 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/2.55/ CH4/3.0/ C2H6/3.0/ AR/0.15/ ! N2/0.4/ HE/0.35/ R2OH+H2=R1H+H2O 1.0E8 1.6 3.3E3 !(79,-79)! R2OH+B3C=B2CO+R1H 5.0E13 0. 0. !(80,-80)! R2OH+B4CH=R5CHO+R1H 3.0E13 0. 0. !(81,-81)! R2OH+B6CH2=HCHO+R1H 3.0E13 0. 0. !(82,-82)! R2OH+B5CH2=HCHO+R1H 1.8E13 0. 0. !(83,-83)! R2OH+R4CH3=B6CH2+H2O 7.2E13 0. 2.7E3 !(84,-84)! R2OH+R4CH3(+M)=CH3OH(+M) 6.0E13 0. 0. !(85,-85)! LOW /1.4E44 -8.2 0./ TROE /0.82 200. 1438./ R2OH+R4CH3=HCHO+H2 3.2E12 -0.53 10.8E3 !(86,-86)! R2OH+R4CH3=R7CH3O+R1H 5.7E12 -0.23 13.9E3 !(87,-87)! R2OH+CH4=R4CH3+H2O 1.6E7 1.83 2.7E3 !(88,-88)! !R2OH+R9C2H=C2H2+B1O 1.8E13 0. 0. !(89,-89)! R2OH+R9C2H=B5CH2+B2CO 1.8E13 0. 0. !(90,-90)! R2OH+R9C2H=R12CHCOZ+R1H 2.0E13 0. 0. !(91,-91)! R2OH+C2H2=R9C2H+H2O 3.385E+07 2.0 14000.0 !(92,-92)! R2OH+C2H2=CH2COZ+R1H 1.100E+13 0.0 7170.0 !(93,-93)! R2OH+C2H2=R4CH3+B2CO 4.8E-4 4. -2.0E3 !(94,-94)! R2OH+R10C2H3V=C2H2+H2O 3.0E13 0. 0. !(95,-95)! R2OH+R10C2H3V=CH3CHO 3.0E13 0. 0. !(96,-96)! R2OH+C2H4Z=R10C2H3V+H2O 2.0E13 0. 5.9E3 !(97,-97)! R2OH+C2H4Z=R4CH3+HCHO 2.0E12 0. 0.9E3 !(98,-98)! R2OH+R11C2H5=C2H4Z+H2O 2.4E13 0. 0. !(99,-99)! R2OH+R11C2H5=>R4CH3+R1H+HCHO 2.4E13 0. 0. !(100) ! R2OH+C2H6=R11C2H5+H2O 7.2E6 2. 0.9E3 !(101,-101)! R2OH+R2OH=H2O+B1O 1.5E9 1.14 0.1E3 !(102,-102)! !****** REACTIONS DE H2O ******! H2O+B4CH=R6CH2OH 5.7E12 0. -0.8E3 !(103,-103)! H2O+B6CH2=CH3OH 1.8E13 0. 0. !(104,-104)! !REACTIOnS DE B2CO! B2CO+R4CH3(+M)=R14CH3CO(+M) 5.0E11 0. 6.9E3 !(105,-105)! LOW /1.1E14 0. 3.8E3/ TROE /0.5 1.0 1.0E8/ B2CO+B1O+M=CO2+M 1.54E15 0.0 3.0E3 !(106,-106)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ B2CO+R2OH=CO2+R1H 6.3E6 1.5 -0.5E3 !(107,-107)! !REACTIOnS DE R5CHO! R5CHO+M=R1H+B2CO+M 1.9E17 -1. 17.0E3 !(108,-108)! H2/2.0/ B2CO/1.5/ CO2/2.0/ H2O/6.0/ R5CHO+R1H=H2+B2CO 9.0E13 0. 0. !(109,-109)! R5CHO+R1H=B1O+B5CH2 4.0E13 0. 102.5E3 !(110,-110)! R5CHO+B6CH2=R4CH3+B2CO 1.8E13 0. 0. !(111,-111)! R5CHO+B5CH2=R4CH3+B2CO 1.8E13 0. 0. !(112,-112)! R5CHO+R4CH3=CH4+B2CO 1.2E14 0. 0. !(113,-113)! R5CHO+R4CH3=CH3CHO 1.8E13 0. 0. !(114,-114)! R4CH3+HCHO=R5CHO+CH4 7.7E-8 6.1 1.97E3 !(115,-115)! R5CHO+R9C2H=C2H2+B2CO 6.0E13 0. 0. !(116,-116)! R5CHO+R10C2H3V=C2H4Z+B2CO 9.0E13 0. 0. !(117,-117)! R10C2H3V+HCHO=R5CHO+C2H4Z 5.4E3 2.81 5.9E3 !(118,-118)! R5CHO+R11C2H5=C2H6+B2CO 1.2E14 0. 0. !(119,-119)! R11C2H5+HCHO=R5CHO+C2H6 5.57E3 2.81 5.86E3 !(120,-120)! R5CHO+B1O=R1H+CO2 3.0E13 0. 0. !(121,-121)! R5CHO+B1O=R2OH+B2CO 3.0E13 0. 0. !(122,-122)! R5CHO+R2OH=H2O+B2CO 1.1E14 0. 0. !(123,-123)! R5CHO+R5CHO=HCHO+B2CO 3.0E13 0. 0. !(124,-124)! !****** REACTIONS DE HCHO ******! HCHO+M=R5CHO+R1H+M 1.40E36 -5.54 96.8E3 !(125,-125)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ HCHO+M=H2+B2CO+M 3.26E36 -5.54 96.8E3 !(126,-126)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ HCHO+R1H=R5CHO+H2 1.3E8 1.62 2.1E3 !(127,-127)! HCHO+B4CH=R13CH2CHO 9.6E13 0. -0.5E3 !(128,-128)! HCHO+B6CH2=R4CH3+R5CHO 1.2E12 0. 0. !(129,-129)! HCHO+B1O=R5CHO+R2OH 4.1E11 0.57 2.7E3 !(130,-130)! HCHO+R2OH=R5CHO+H2O 7.82E07 1.63 -1.06E3 !MF Vasudevan Int. J. Chem. Kin. 37(2005)98–109 !****** REACTIONS DE R7CH3O ******! R7CH3O+M=HCHO+R1H+M 1.55E14 0.00 13.5E3 O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ R7CH3O+R1H=HCHO+H2 1.8E13 0. 0. !(133,-133)! R7CH3O+B6CH2=R4CH3+HCHO 1.8E13 0. 0. !(134,-134)! R7CH3O+B5CH2=R4CH3+HCHO 1.8E13 0. 0. !(135,-135)! R7CH3O+R4CH3=HCHO+CH4 2.4E13 0. 0. !(136,-136)! R7CH3O+CH4=R4CH3+CH3OH 1.6E11 0. 8.8E3 !(137,-137)! R7CH3O+R9C2H=HCHO+C2H2 2.4E13 0. 0. !(138,-138)! R7CH3O+R10C2H3V=HCHO+C2H4Z 2.4E13 0. 0. !(139,-139)! R7CH3O+C2H4Z=HCHO+R11C2H5 1.2E11 0. 6.7E3 !(140,-140)! R7CH3O+R11C2H5=HCHO+C2H6 2.4E13 0. 0. !(141,-141)! R7CH3O+C2H6=R11C2H5+CH3OH 2.4E11 0. 7.0E3 !(142,-142)! R7CH3O+B1O=HCHO+R2OH 1.8E12 0. 0. !(143,-143)! R7CH3O+R2OH=HCHO+H2O 1.8E13 0. 0. !(144,-144)! R7CH3O+B2CO=R4CH3+CO2 1.6E13 0. 11.7E3 !(145,-145)! R7CH3O+R5CHO=CH3OH+B2CO 9.1E13 0. 0. !(146,-146)! R7CH3O+HCHO=CH3OH+R5CHO 1.0E11 0. 3.0E3 !(147,-147)! R7CH3O+R7CH3O=CH3OH+HCHO 6.0E13 0. 0. !(148,-148)! !****** REACTIONS DE R6CH2OH ******! R6CH2OH+M=HCHO+R1H+M 1.26E16 0.00 30.0E3 !(149,-149)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ R6CH2OH+R1H=R4CH3+R2OH 9.6E13 0. 0. !(150,-150)! R6CH2OH+R1H=HCHO+H2 6.0E12 0. 0. !(151,-151)! R6CH2OH+H2=CH3OH+R1H 6.7E5 2. 13.4E3 !(152,-152)! R6CH2OH+B6CH2=CH3CHO+R1H 1.8E13 0. 0. !(153,-153)! R6CH2OH+B5CH2=C2H4Z+R2OH 2.4E13 0. 0. !(154,-154)! R6CH2OH+B5CH2=R4CH3+HCHO 1.2E12 0. 0. !(155,-155)! R6CH2OH+R4CH3=C2H5OH 1.2E13 0. 0. !(156,-156)! R6CH2OH+R4CH3=CH4+HCHO 2.4E12 0. 0. !(157,-157)! R6CH2OH+CH4=CH3OH+R4CH3 21.7 3.1 16.2E3 !(158,-158)! R6CH2OH+R9C2H=C2H2+HCHO 4.8E13 0. 0. !(159,-159)! !la constante de vitesse du processus 159 est globalisee! !R6CH2OH+R9C2H=C3H3+R2OH 1.2E13 0. 0. !(159a,-159a)! !R6CH2OH+R9C2H=C2H2+HCHO 3.6E13 0. 0. !(159b,-159b)! R6CH2OH+C2H2=R10C2H3V+HCHO 7.2E11 0. 9.0E3 !(160,-160)! R6CH2OH+R10C2H3V=C2H4Z+HCHO 4.2E13 0. 0. !(161,-161)! !La constante de vitesse du processus 161 est globalisee! R6CH2OH+R11C2H5=C2H4Z+CH3OH 2.4E12 0. 0. !(162,-162)! R6CH2OH+R11C2H5=C2H6+HCHO 2.4E12 0. 0. !(163,-163)! R6CH2OH+C2H6=CH3OH+R11C2H5 199. 3. 14.0E3 !(164,-164)! R6CH2OH+B1O=HCHO+R2OH 4.2E13 0. 0. !(165,-165)! R6CH2OH+R2OH=H2O+HCHO 2.4E13 0. 0. !(166,-166)! !attention (167) metatheses dans les reactions de CH3OH! !R6CH2OH+H2O=CH3OH+R2OH 1.6E14 0. 26.3E3 !(167,-167)! R6CH2OH+R5CHO=CH3OH+B2CO 1.2E14 0. 0. !(168,-168)! R6CH2OH+R5CHO=HCHO+HCHO 1.8E14 0. 0. !(169,-169)! R6CH2OH+HCHO=CH3OH+R5CHO 5.5E3 2.8 5.9E3 !(170,-170)! R6CH2OH+R7CH3O=CH3OH+HCHO 2.4E13 0. 0. !(171,-171)! R6CH2OH+R6CH2OH=CH3OH+HCHO 1.4E13 0. 0. !(172,-172)! !la constante de vitesse du processus 172 est globalisee! !R6CH2OH+R6CH2OH=CH3OH+HCHO 4.8E12 0. 0. !(172a,-172a)! !R6CH2OH+R6CH2OH=HOCH2CH2OH 9.6E12 0. 0. !(172b,-172b)! !****** REACTIONS DE CH3OH ******! CH3OH+R1H=R4CH3+H2O 2.0E14 0. 5.3E3 !(173,-173)! CH3OH+R1H=R7CH3O+H2 4.2E6 2.1 4.9E3 !(174,-174)! CH3OH+B6CH2=R6CH2OH+R4CH3 1.5E12 0. 0. !(175,-175)! CH3OH+B5CH2=R4CH3+R6CH2OH 31.9 3.2 7.2E3 !(176,-176)! CH3OH+B5CH2=R4CH3+R7CH3O 14.4 3.1 6.9E3 !(177,-177)! CH3OH+R9C2H=C2H2+R6CH2OH 6.0E12 0. 0. !(178,-178)! CH3OH+R9C2H=C2H2+R7CH3O 1.2E12 0. 0. !(179,-179)! CH3OH+R10C2H3V=C2H4Z+R6CH2OH 31.9 3.2 7.2E3 !(180,-180)! CH3OH+R10C2H3V=C2H4Z+R7CH3O 14.4 3.1 6.9E3 !(181,-181)! CH3OH+B1O=R6CH2OH+R2OH 3.4E13 0. 5.5E3 !(182,-182)! CH3OH+B1O=R7CH3O+R2OH 1.0E13 0. 4.7E3 !(183,-183)! !modification des metatheses avec OH! !CH3OH+R2OH=R7CH3O+H2O 1.0E13 0. 1.7E3 !(184,-184)! CH3OH+R2OH=R6CH2OH+H2O 3.1E06 2. -3.4E2 !(184a,-184a)85%! CH3OH+R2OH=R7CH3O+H2O 5.4E05 2. -3.4E2 !(184b,-184b)15%! CH3OH+R7CH3O=CH3OH+R6CH2OH 3.0E11 0. 4.1E3 !(185,-185)! !****** REACTIONS DE R12CHCOD ******! R12CHCOZ+M=B4CH+B2CO+M 6.0E15 0. 58.8E3 !(186,-186)! R12CHCOZ+R1H=B5CH2+B2CO 1.5E14 0. 0. !(187a,-187a)! R12CHCOZ+R1H=B6CH2+B2CO 1.3E14 0. 0. !(187b,-187b)! R12CHCOZ+B5CH2=R9C2H+HCHO 1.0E13 0. 2.0E3 !(188,-188)! R12CHCOZ+B5CH2=R10C2H3V+B2CO 3.0E13 0. 0. !(189,-189)! R12CHCOZ+B1O=>B2CO+B2CO+R1H 9.6E13 0. 0. !(190)! R12CHCOZ+R2OH=>R5CHO+B2CO+R1H 1.0E13 0. 0. !(191)! !****** REACTIONS DE CH2COD ******! CH2COZ+M=B6CH2+B2CO+M 6.57E15 0.0 57.6E3 !(192,-192)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ CH2COZ+M=R12CHCOZ+R1H+M 2.7E17 0. 87.0E3 !(193,-193)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ CH2COZ+R1H=R4CH3+B2CO 1.8E13 0. 3.4E3 !(194,-194)! CH2COZ+R1H=R12CHCOZ+H2 5.0E13 0. 8.0E3 !(195,-195)! CH2COZ+B5CH2=C2H4Z+B2CO 1.3E14 0. 0. !(196,-196)! CH2COZ+B1O=B5CH2+CO2 1.8E12 0. 1.3E3 !(197,-197)! CH2COZ+B1O=R12CHCOZ+R2OH 1.0E13 0. 8.0E3 !(198,-198)! CH2COZ+R2OH=R12CHCOZ+H2O 7.5E12 0. 2.0E3 !(199,-199)! !CH2COZ+R2OH=R5CHO+HCHO 2.8E13 0. 0. !(200,-200)! CH2COZ+R2OH=R4CH3+CO2 2.52E12 0. 0. !(200a,-200a)! CH2COZ+R2OH=R6CH2OH+B2CO 4.68E12 0. 0. !(200b,-200b)! !****** REACTIONS DE R14CH3CO ******! R14CH3CO+R1H=R4CH3+R5CHO 9.6E13 0. 0. !(201,-201)! R14CH3CO+B6CH2=R4CH3+CH2COZ 1.8E13 0. 0. !(202,-202)! R14CH3CO+B5CH2=R4CH3+CH2COZ 1.8E13 0. 0. !(203,-203)! R14CH3CO+B1O=R4CH3+CO2 9.6E12 0. 0. !(204,-204)! R14CH3CO+R2OH=CH2COZ+H2O 1.2E13 0. 0. !(205,-205)! R14CH3CO+R2OH=>R4CH3+B2CO+R2OH 3.0E13 0. 0. !(206)! R14CH3CO+R5CHO=CH3CHO+B2CO 9.0E12 0. 0. !(207,-207)! R14CH3CO+HCHO=CH3CHO+R5CHO 1.8E11 0. 12.9E3 !(208,-208)! R14CH3CO+R7CH3O=CH3OH+CH2COZ 6.0E12 0. 0. !(209,-209)! R14CH3CO+R7CH3O=HCHO+CH3CHO 6.0E12 0. 0. !(210,-210)! R14CH3CO+CH3OH=CH3CHO+R6CH2OH 4.85E3 3. 12.3E3 !(211,-211)! R14CH3CO+R14CH3CO=CH2COZ+CH3CHO 1.2E13 0. 0. !(212,-212)! !****** REACTIONS DE R13CH2CHO ******! R13CH2CHO=R14CH3CO 1.0E13 0. 47.0E3 !(213,-213)! R13CH2CHO=R1H+CH2COZ 1.6E13 0. 35.0E3 !(214,-214)! !****** REACTIONS DE CH3CHO ******! CH3CHO+R1H=H2+R14CH3CO 4.0E13 0. 4.2E3 !(215,-215)! CH3CHO+R4CH3=R14CH3CO+CH4 2.0E-6 5.6 2.5E3 !(216,-216)! CH3CHO+R10C2H3V=C2H4Z+R14CH3CO 8.1E10 0. 3.7E3 !(217,-217)! CH3CHO+R11C2H5=C2H6+R14CH3CO 1.3E12 0. 8.5E3 !(218,-218)! CH3CHO+B1O=R14CH3CO+R2OH 1.4E13 0. 2.3E3 !(219,-219)! CH3CHO+R2OH=R14CH3CO+H2O 4.2E12 0. 0.5E3 !(220,-220)! CH3CHO+R7CH3O=R14CH3CO+CH3OH 2.4E11 0. 1.8E3 !(221,-221)! CH3CHO+R13CH2CHO=CH3CHO+R14CH3CO 2.5E7 0. 0. !(222,-222)! !****** REACTIONS DE C2H4O# ******! C2H4O#3=CH4+B2CO 1.2E13 0. 57.2E3 !(223,-223)! C2H4O#3=CH3CHO 7.3E13 0. 57.2E3 !(224,-224)! C2H4O#3=R4CH3+R5CHO 3.6E13 0. 57.2E3 !(225,-225)! C2H4O#3+R1H=H2+R13CH2CHO 2.0E13 0. 8.3E3 !(226,-226)! C2H4O#3+R1H=H2O+R10C2H3V 5.0E9 0. 5.0E3 !(227,-227)! C2H4O#3+R1H=C2H4Z+R2OH 9.5E10 0. 5.0E3 !(228,-228)! C2H4O#3+R4CH3=CH4+R13CH2CHO 1.1E12 0. 11.8E3 !(229,-229)! C2H4O#3+R4CH3=R11C2H5+HCHO 1.4E11 0. 7.6E3 !(230,-230)! C2H4O#3+R4CH3=C2H4Z+R7CH3O 1.5E10 0. 7.6E3 !(231,-231)! C2H4O#3+R9C2H=C2H2+R13CH2CHO 1.2E12 0. 9.8E3 !(232,-232)! C2H4O#3+R10C2H3V=C2H4Z+R13CH2CHO 2.0E12 0. 9.3E3 !(233,-233)! C2H4O#3+R11C2H5=C2H6+R13CH2CHO 6.8E11 0. 11.4E3 !(234,-234)! C2H4O#3+B1O=R2OH+R13CH2CHO 1.9E12 0. 5.2E3 !(235,-235)! C2H4O#3+R2OH=H2O+R13CH2CHO 1.8E13 0. 3.6E3 !(236,-236)! C2H4O#3+R5CHO=HCHO+R13CH2CHO 3.7E12 0. 15.8E3 !(237,-237)! C2H4O#3+R7CH3O=CH3OH+R13CH2CHO 1.3E12 0. 5.8E3 !(238,-238)! C2H4O#3+R6CH2OH=CH3OH+R13CH2CHO 8.4E11 0. 13.4E3 !(239,-239)! C2H4O#3+R14CH3CO=CH3CHO+R13CH2CHO 4.0E12 0. 17.5E3 !(240,-240)! C2H4O#3+R13CH2CHO=CH3CHO+R13CH2CHO 6.8E11 0. 15.4E3 !(241,-241)! !* assuming that C2H3O decompose rapidly to R13CH2CHO! !****** REACTIONS DE R15C2H5O ******! R15C2H5O=HCHO+R4CH3 8.0E13 0. 21.5E3 !(242,-242)! R15C2H5O=CH3CHO+R1H 2.0E14 0. 23.3E3 !(243,-243)! !****** REACTIONS DE C2H5OH ******! !Sous-mec repris de Marinov, IJCK 1999 C2H5OH(+M)=R11C2H5+R2OH(+M) 1.2E+23 -1.54 96.0E3 !! C2H5OH+B1O=R2OH+R15C2H5O 1.6E+07 2.0 4.45E+3 !! C2H5OH+R2OH=H2O+R15C2H5O 7.5E+11 0.3 1.6E+3 !! C2H5OH+R3OOH=H2O2+R15C2H5O 2.5E+12 0. 24.0E+3 !! C2H5OH+R4CH3=CH4+R15C2H5O 1.4E+02 2.99 7.65E+3 !! C2H5OH+R1H=H2+R2OH+C2H4Z 1.2E+07 1.8 5.1E+3 !! C2H5OH+B1O=R2OH+R2OH+C2H4Z 9.4E+07 1.7 5.46E+3 !! C2H5OH+R2OH=H2O+R2OH+C2H4Z 1.7E+11 0.27 0.6E+3 !! C2H5OH+R3OOH=H2O2+R2OH+C2H4Z 1.2E+04 2.55 15.7E+3 !! C2H5OH+R4CH3=CH4+R2OH+C2H4Z 2.2E+02 3.18 9.6E+3 !! C2H5OH+R1H=H2+CH3CHO+R1H 2.6E+07 1.65 2.8E+3 !! C2H5OH+B1O=R2OH+CH3CHO+R1H 1.9E+07 1.85 1.82E+3 !! C2H5OH+R2OH=H2O+CH3CHO+R1H 4.6E+11 0.15 0. !! C2H5OH+R3OOH=H2O2+CH3CHO+R1H 8.2E+03 2.55 10.7E+3 !! C2H5OH+R4CH3=CH4+CH3CHO+R1H 7.3E+02 2.99 7.9E+3 !! !****** REACTIONS DE O2 ******! B1O+B1O+M=O2+M 5.40E13 0. -1.79E3 !(244,-244)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ O2+R1H=R2OH+B1O 9.8E13 0. 14.8E3 !(245,-245)! !O2+R1H+M=R3OOH+M 2.10E18 -0.8 0.00 !(246,-246)! ! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/0.0/ CH4/3.0/ C2H6/3.0/ AR/0.29/ ! N2/0.4/ HE/0.35/ !O2+R1H+H2O=R3OOH+H2O 6.90E15 0.0 -2.10E3 !(246,-246bis)! O2+R1H(+M)=R3OOH(+M) 4.52E13 0. 0. !(246,-246)! LOW /1.8E18 -0.8 0.00/ !k0 BAULCH94! TROE /0.5 1.0 1.0E8/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/0.0/ CH4/3.0/ C2H6/3.0/ AR/0.29/ ! N2/0.4/ HE/0.35/ !O2+R1H(+H2O)=R3OOH(+H2O) 1.63E14 0. 761. !(246b,-246b)! O2+R1H(+H2O)=R3OOH(+H2O) 4.52E13 0. 0. !(246b,-246b)! LOW /6.9E15 0.0 -2080/ TROE /0.45 1.0 1.0E8/ O2+B3C=B2CO+B1O 1.2E14 0. 0. !(247,-247)! O2+B4CH=R5CHO+B1O 3.3E13 0. 0. !(248,-248)! O2+B4CH=B2CO+R2OH 3.2E13 0. 0. !(249,-249)! O2+B6CH2=>B2CO+R2OH+R1H 3.1E12 0. 0. !(250)! O2+B5CH2=R5CHO+R2OH 4.3E10 0. -0.5E3 !(251,-251)! O2+B5CH2=CO2+H2 6.9E11 0. 0.5E3 !(252,-252)! O2+B5CH2=>CO2+R1H+R1H 1.6E12 0. 1.0E3 !(253)! O2+B5CH2=B2CO+H2O 1.9E10 0. -1.0E3 !(254,-254)! O2+B5CH2=>B2CO+R2OH+R1H 8.6E10 0. -0.5E3 !(255)! O2+B5CH2=HCHO+B1O 1.0E14 0. 4.5E3 !(256,-256)! O2+R4CH3(+M)=R8CH3OO(+M) 7.8E8 1.2 0. !(257,-257)! LOW /5.6E25 -3.3 0./ TROE /0.36 1.0 1.0E8/ O2+R4CH3=R7CH3O+B1O 1.3E14 0. 31.3E3 !(258,-258)! !O2+R4CH3=R7CH3O+B1O 1.6E13 0. 31.4E3 !(258,-258)! O2+R4CH3=HCHO+R2OH 3.0E30 -4.69 36.6E3 !(259,-259)! O2+CH4=R4CH3+R3OOH 4.0E13 0. 56.7E3 !(260,-260)! O2+R9C2H=B2CO+R5CHO 3.8E13 -0.16 0. !(261,-261)! O2+R9C2H=R12CHCOZ+B1O 9.0E12 -0.16 0. !(262,-262)! O2+C2H2=R9C2H+R3OOH 1.2E13 0. 74.5E3 !(263,-263)! !O2+C2H2=R12CHCOZ+R2OH 2.0E8 1.5 30.1E3 !(264,-264)! O2+C2H2=R5CHO+R5CHO 7.0E7 1.8 30.6E3 !(264,-264)! !O2+R10C2H3V=C2H2+R3OOH 1.2E11 0. 0. !(265,-265)! !O2+R10C2H3V=C2H2+R3OOH 1.6E14 -0.83 2.5E3 !(265,-265)! !at 760 Torr !O2+R10C2H3V=HCHO+R5CHO 8.6E21 -2.97 3.3E3 !(266a,-266a)! !O2+R10C2H3V=B1O+R13CH2CHO 1.2E13 -0.12 1.7E3 !(266b,-266b)! !at 20-90 Torr !O2+R10C2H3V=HCHO+R5CHO 1.6E21 -2.78 2.5E3 !(266a,-266a)! !O2+R10C2H3V=B1O+R13CH2CHO 2.5E12 0.057 0.9E3 !(266b,-266b)! O2+R10C2H3V=C2H2+R3OOH 1.34E6 1.61 -0.4E3 !(265,-265)! O2+R10C2H3V=HCHO+R5CHO 4.5E16 -1.39 1.0E3 !(266a,-266a)! O2+R10C2H3V=B1O+R13CH2CHO 3.3E11 -0.29 10. !(266b,-266b)! O2+C2H4Z=R10C2H3V+R3OOH 4.2E13 0. 57.4E3 !(267,-267)! O2+R11C2H5=R17C2H5OO 2.2E10 0.77 -0.6E3 !(268,-268)! O2+R11C2H5=C2H4Z+R3OOH 8.4E11 0. 3.9E3 !(269,-269)! O2+R11C2H5=R15C2H5O+B1O 1.2E13 -0.2 27.9E3 !(270,-270)! O2+R11C2H5=CH3CHO+R2OH 6.0E10 0. 6.9E3 !(271,-271)! O2+C2H6=R11C2H5+R3OOH 6.0E13 0. 51.7E3 !(272,-272)! O2+R2OH=R3OOH+B1O 2.2E13 0. 52.5E3 !(273,-273)! O2+B2CO=CO2+B1O 2.5E12 0. 47.7E3 !(274,-274)! !O2+R5CHO=B2CO+R3OOH 5.1E13 0. 1.7E3 !(275,-275)! O2+R5CHO=B2CO+R3OOH 7.6E12 0. 0.41E3 !(275,-275)! O2+HCHO=R5CHO+R3OOH 2.0E13 0. 38.8E3 !(276,-276)! O2+R6CH2OH=HCHO+R3OOH 1.2E12 0. 0. !(278,-278)! O2+CH3OH=R6CH2OH+R3OOH 2.0E13 0. 44.9E3 !(279,-279)! O2+R12CHCOZ=>B2CO+B2CO+R2OH 1.5E12 0. 2.5E3 !(280) ! !O2+CH2COZ=HCHO+CO2 1.0E8 0. 0. !(281,-281)!bizarre O2+R14CH3CO=R18CH3COOO 2.4E12 0. 0. !(282,-282)! O2+R13CH2CHO=>HCHO+R2OH+B2CO 5.9E9 0. -1.4E3 !(283) ! O2+R13CH2CHO=CH2COZ+R3OOH 1.0E10 0. -1.4E3 !(284,-284)! O2+CH3CHO=R14CH3CO+R3OOH 5.0E13 0. 36.4E3 !(285,-285)! ! ajout demande par Laetitia le 25 Avril 95 O2+CH3CHO=R13CH2CHO+R3OOH 1.0E13 0.5 46.0E3 !(285',-285)! O2+C2H4O#3=R3OOH+R13CH2CHO 5.0E13 0. 48.0E3 !(286,-286)! O2+R15C2H5O=CH3CHO+R3OOH 6.0E10 0. 1.7E3 !(287,-287)! !****** REACTIONS DE R3OOH ******! R3OOH+R1H=H2+O2 4.3E13 0. 1.4E3 !(288,-288)! R3OOH+R1H=2R2OH 1.7E14 0. 0.9E3 !(289,-289)! R3OOH+R1H=H2O+B1O 3.0E13 0. 1.7E3 !(290,-290)! R3OOH+B6CH2=HCHO+R2OH 3.0E13 0. 0. !(291,-291)! R3OOH+B5CH2=HCHO+R2OH 1.8E13 0. 0. !(292,-292)! R3OOH+R4CH3=R7CH3O+R2OH 1.8E13 0. 0. !(293,-293)! !R3OOH+R4CH3=R7CH3O+R2OH 4.0E13 0. 5.0E3 !(293,-293) R3OOH+CH4=R4CH3+H2O2 9.0E12 0. 24.6E3 !(294,-294)! R3OOH+R9C2H=R12CHCOZ+R2OH 1.8E13 0. 0. !(295,-295)! R3OOH+C2H2=CH2COZ+R2OH 6.0E9 0. 8.0E3 !(296,-296)! !incertitude au moins un facteur 10 R3OOH+R10C2H3V=>R2OH+R4CH3+B2CO 3.0E13 0. 0. !(297) ! R3OOH+C2H4Z=CH3CHO+R2OH 6.0E9 0. 7.9E3 !(298,-298)! R3OOH+C2H4Z=C2H4O#3+R2OH 2.2E12 0. 17.2E3 !(299,-299)! R3OOH+R11C2H5=>R4CH3+HCHO+R2OH 2.4E13 0. 0. !(300) ! R3OOH+R11C2H5=C2H4Z+H2O2 3.0E11 0. 0. !(301,-301)! R3OOH+C2H6=R11C2H5+H2O2 1.3E13 0. 20.4E3 !(302,-302)! R3OOH+R2OH=H2O+O2 2.9E13 0. -0.5E3 !(303,-303)! R3OOH+B2CO=CO2+R2OH 1.57E05 2.18 17.9E3 !MF Wang, J. Phys. Chem. A 111(2007)4031 - 4042 R3OOH+R5CHO=>R2OH+R1H+CO2 3.0E13 0. 0. !(305) ! R3OOH+HCHO=R5CHO+H2O2 3.0E12 0. 13.0E3 !(306,-306)! R3OOH+R7CH3O=HCHO+H2O2 3.0E11 0. 0. !(307,-307)! R3OOH+R6CH2OH=HCHO+H2O2 1.2E13 0. 0. !(308,-308)! R3OOH+CH3OH=R6CH2OH+H2O2 9.6E10 0. 12.6E3 !(309,-309)! R3OOH+R14CH3CO=>R4CH3+CO2+R2OH 3.0E13 0. 0. !(310)! R3OOH+CH3CHO=R14CH3CO+H2O2 1.0E12 0. 10.0E3 !(311,-311)! R3OOH+C2H4O#3=H2O2+R13CH2CHO 1.6E12 0. 15.0E3 !(312,-312) R3OOH+R3OOH=H2O2+O2 1.3E11 0. -1.63E3 !(313,-313)! DUPLICATE R3OOH+R3OOH=H2O2+O2 4.2E14 0. 11.98E3 !(313,-313)! DUPLICATE !****** REACTIONS DE H2O2 ******! !R2OH+R2OH(+ M)=>H2O2 (+ M) 7.23E13 -0.37 0.00 ! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ !! N2/0.4/ HE/0.35/ ! LOW /5.53E19 -0.76 0.00 / ! TROE /0.5 1 1.E8/ !H2O2(+M)=>R2OH+R2OH(+M) 3.00E14 0.00 48.5E3 ! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ !! N2/0.4/ HE/0.35/ ! LOW /3.0E17 0.0 45.5E3/ ! TROE /0.5 1 1.E8/ ! MF Troe, Comb.Flam. 158(2011)594-601 H2O2(+M)=R2OH+R2OH(+M) 1.99E12 0.9 4.8749E4 !! HE/0.44/ AR/0.68/ O2/0.79/ N2/1.00/ CO2/1.06/ H2O/5.1/ H2O2/5.2/ LOW /3.65e24 -2.3 4.8749E4/ TROE /0.43 1 1.E8/ H2O2+R1H=H2+R3OOH 1.7E12 0. 3.7E3 !(315,-315)! H2O2+R1H=H2O+R2OH 1.0E13 0. 3.6E3 !(316,-316)! H2O2+B6CH2=R7CH3O+R2OH 3.0E13 0. 0. !(317,-317)! H2O2+R10C2H3V=C2H4Z+R3OOH 1.2E10 0. -0.6E3 !(318,-318)! H2O2+B1O=R2OH+R3OOH 6.6E11 0. 4.0E3 !(319,-319)! H2O2+R2OH=H2O+R3OOH 7.8E12 0. 1.3E3 !(320,-320)! !****** REACTIONS DE CO2 ******! CO2+B5CH2=HCHO+B2CO 2.3E10 0. 0. !(321,-321)! !****** REACTIONS DE R8CH3OO ******! R8CH3OO=HCHO+R2OH 1.5E13 0. 47.0E3 !(322,-322)! R8CH3OO+R1H=R7CH3O+R2OH 9.6E13 0. 0. !(323,-323)! R8CH3OO+H2=CH3OOH+R1H 3.0E13 0. 26.0E3 !(324,-324)! R8CH3OO+B6CH2=HCHO+R7CH3O 1.8E13 0. 0. !(325,-325)! R8CH3OO+B5CH2=HCHO+R7CH3O 1.8E13 0. 0. !(326,-326)! R8CH3OO+R4CH3=R7CH3O+R7CH3O 5.0E12 0. -1.4E3 !(327,-327)! R8CH3OO+CH4=CH3OOH+R4CH3 1.8E11 0. 18.5E3 !(328,-328)! R8CH3OO+R9C2H=R7CH3O+R12CHCOZ 2.4E13 0. 0. !(329,-329)! !R8CH3OO+C2H2=CH3OOH+R9C2H 5.6E11 0. 24.5E3 !(330,-330)! MF car i<<0 R8CH3OO+R10C2H3V=R7CH3O+R13CH2CHO 2.4E13 0. 0. !(331,-331)! !* assuming that C2H3O decompose rapidly to R13CH2CHO! R8CH3OO+C2H4Z=R7CH3O+C2H4O#3 1.1E15 0. 20.0E3 !(332,-332)! R8CH3OO+C2H4Z=CH3OOH+R10C2H3V 3.9E12 0. 24.5E3 !(333,-333)! R8CH3OO+R11C2H5=R7CH3O+R15C2H5O 2.4E13 0. 0. !(334,-334)! R8CH3OO+C2H6=CH3OOH+R11C2H5 2.9E11 0. 14.9E3 !(335,-335)! R8CH3OO+B1O=R7CH3O+O2 3.6E13 0. 0. !(336,-336)! R8CH3OO+R2OH=CH3OH+O2 6.0E13 0. 0. !(337,-337)! R8CH3OO+R2OH=R7CH3O+R3OOH 3.0E12 0. 0. !(338,-338)! R8CH3OO+B2CO=R7CH3O+CO2 1.0E14 0. 24.0E3 !(339,-339)! R8CH3OO+R5CHO=>R7CH3O+R1H+CO2 3.0E13 0. 0. !(340) ! R8CH3OO+HCHO=CH3OOH+R5CHO 1.0E12 0. 12.1E3 !(341,-341)! R8CH3OO+R7CH3O=HCHO+CH3OOH 3.0E11 0. 0. !(342,-342)! R8CH3OO+R6CH2OH=>R7CH3O+R2OH+HCHO 1.2E13 0. 0. !(343)! R8CH3OO+CH3OH=CH3OOH+R6CH2OH 1.8E12 0. 13.7E3 !(344,-344)! R8CH3OO+CH3OH=CH3OOH+R7CH3O 2.8E11 0. 18.8E3 !(345,-345)! R8CH3OO+CH2COZ=CH3OOH+R12CHCOZ 1.7E12 0. 27.0E3 !(346,-346)! R8CH3OO+R14CH3CO=R4CH3+CO2+R7CH3O 2.4E13 0. 0. !(347,-347)! R8CH3OO+CH3CHO=CH3OOH+R14CH3CO 1.0E12 0. 12.1E3 !(348,-348)! R8CH3OO+CH3CHO=CH3OOH+R13CH2CHO 1.7E12 0. 19.2E3 !(349,-349)! R8CH3OO+C2H4O#3=CH3OOH+R13CH2CHO 2.2E12 0. 16.0E3 !(350,-350)! R8CH3OO+R3OOH=CH3OOH+O2 2.5E11 0. -1.6E3 !(351,-351)! R8CH3OO+R3OOH=>O2+HCHO+H2O 5.0E10 0. 0. !(352)! R8CH3OO+H2O2=CH3OOH+R3OOH 2.4E12 0. 9.9E3 !(353,-353)! R8CH3OO+R8CH3OO=CH3OH+HCHO+O2 2.5E10 0. -0.8E3 !(354,-354)! R8CH3OO+R8CH3OO=R7CH3O+R7CH3O+O2 2.5E10 0. -0.8E3 !(355,-355)! !****** REACTIOnS DE CH3OOH ******! CH3OOH=R7CH3O+R2OH 6.0E14 0. 42.3E3 !(356,-356)! CH3OOH+B1O=R8CH3OO+R2OH 2.0E13 0. 4.8E3 !(357,-357)! CH3OOH+R2OH=H2O+R8CH3OO 1.8E12 0. -0.37E3 !(358,-358)! CH3OOH+R7CH3O=>CH3OH+R2OH+HCHO 1.5E11 0. 6.5E3 !(359)! !****** REACTIOnS DE R17C2H5OO ******! R17C2H5OO=R16C2H4OOH 4.2E12 0. 36.9E3 !(360,-360)! R17C2H5OO+H2=C2H5OOH+R1H 7.9E12 0. 21.0E3 !(361,-361)! R17C2H5OO+R4CH3=R15C2H5O+R7CH3O 2.0E12 0. -1.2E3 !(362,-362)! R17C2H5OO+CH4=C2H5OOH+R4CH3 3.9E12 0. 24.0E3 !(363,-363)! R17C2H5OO+C2H2=C2H5OOH+R9C2H 5.6E11 0. 24.4E3 !(364,-364)! R17C2H5OO+C2H4Z=C2H5OOH+R10C2H3V 3.9E12 0. 24.4E3 !(365,-365)! R17C2H5OO+C2H4Z=R15C2H5O+C2H4O#3 2.3E16 0. 21.9E3 !(366,-366)! R17C2H5OO+C2H6=C2H5OOH+R11C2H5 5.1E12 0. 19.5E3 !(367,-367)! R17C2H5OO+H2O=C2H5OOH+R2OH 5.6E12 0. 30.6E3 !(368,-368)! R17C2H5OO+B2CO=CO2+R15C2H5O 1.0E14 0. 24.0E3 !(369,-369)! R17C2H5OO+HCHO=C2H5OOH+R5CHO 4.5E12 0. 14.4E3 !(370,-370)! R17C2H5OO+CH3OH=C2H5OOH+R7CH3O 2.8E11 0. 18.4E3 !(371,-371)! R17C2H5OO+CH3OH=C2H5OOH+R6CH2OH 2.8E12 0. 19.5E3 !(372,-372)! R17C2H5OO+CH2COZ=C2H5OOH+R12CHCOZ 1.7E12 0. 24.4E3 !(373,-373)! R17C2H5OO+CH3CHO=C2H5OOH+R14CH3CO 3.9E12 0. 14.4E3 !(374,-374)! R17C2H5OO+CH3CHO=C2H5OOH+R13CH2CHO 1.7E12 0. 19.5E3 !(375,-375)! R17C2H5OO+C2H4O#3=C2H5OOH+R13CH2CHO 2.2E12 0. 16.3E3 !(376,-376)! R17C2H5OO+R3OOH=O2+C2H5OOH 3.9E11 0. -1.3E3 !(377,-377)! !Rate constant measured between 240 and 380K! R17C2H5OO+H2O2=C2H5OOH+R3OOH 4.5E11 0. 10.8E3 !(378,-378)! R17C2H5OO+R8CH3OO=>R15C2H5O+R7CH3O+O2 2.0E11 0. 0. !(379)! R17C2H5OO+CH3OOH=C2H5OOH+R8CH3OO 1.1E12 0. 16.3E3 !(380,-380)! R17C2H5OO+R17C2H5OO=2R15C2H5O+O2 4.1E10 0. 0.2E3 !(381,-381)! R17C2H5OO+R17C2H5OO=C2H5OH+CH3CHO+O2 1.8E10 0. 0.2E3 !(382,-382)! !****** REACTIONS DE R16C2H4OOH ******! R16C2H4OOH=C2H4O#3+R2OH 1.5E11 0. 20.0E3 !(383,-383)! R16C2H4OOH=R6CH2OH+HCHO 2.5E13 0. 27.5E3 !(384,-384)! R16C2H4OOH=C2H4Z+R3OOH 2.0E13 0. 23.5E3 !(385,-385)! !****** REACTIONS DE C2H5OOH ******! C2H5OOH=R15C2H5O+R2OH 4.0E15 0. 42.9E3 !(386,-386)! C2H5OOH+R1H=>CH3CHO+R2OH+H2 3.2E13 0. 7.7E3 !(387)! C2H5OOH+R4CH3=>CH3CHO+R2OH+CH4 5.7E11 0. 8.7E3 !(388)! C2H5OOH+R9C2H=>CH3CHO+R2OH+C2H2 6.0E11 0. 9.2E3 !(389)! C2H5OOH+R10C2H3V=>CH3CHO+R2OH+C2H4Z 1.0E12 0. 8.7E3 !(390)! C2H5OOH+R11C2H5=>CH3CHO+R2OH+C2H6 3.4E11 0. 11.4E3 !(391)! C2H5OOH+R2OH=>CH3CHO+R2OH+H2O 5.9E12 0. 0.9E3 !(392)! C2H5OOH+R5CHO=>CH3CHO+R2OH+HCHO 1.8E12 0. 16.7E3 !(393)! C2H5OOH+R7CH3O=>CH3CHO+R2OH+CH3OH 6.3E11 0. 5.5E3 !(394)! C2H5OOH+R6CH2OH=>CH3CHO+R2OH+CH3OH 4.2E11 0. 13.6E3 !(395)! C2H5OOH+R14CH3CO=>2CH3CHO+R2OH 2.0E12 0. 18.5E3 !(396)! C2H5OOH+R13CH2CHO=>2CH3CHO+R2OH 3.4E11 0. 15.7E3 !(397)! C2H5OOH+R3OOH=>CH3CHO+R2OH+H2O2 8.0E11 0. 16.2E3 !(398)! C2H5OOH+R8CH3OO=>CH3CHO+R2OH+CH3OOH 1.1E12 0. 16.7E3 !(399)! C2H5OOH+R17C2H5OO=>CH3CHO+R2OH+C2H5OOH 1.1E12 0. 16.7E3 !(400)! !****** REACTIONS DE R18CH3COOO ****** ! R18CH3COOO+C2H4O#3=CH3COOOH+R13CH2CHO 1.0E12 0. 9.3E3 !(401,-402)! R18CH3COOO+R3OOH=CH3COOOH+O2 5.5E10 0. -2.6E3 !(402,-402)! R18CH3COOO+C2H5OOH=CH3COOOH+R17C2H5OO 5.0E11 0. 9.2E3 !(403,-403)! R18CH3COOO+C2H5OOH=>CH3CHO+R2OH+CH3COOOH 5.0E11 0. 9.2E3 !(404)! R18CH3COOO+R18CH3COOO=>2R4CH3+O2+2CO2 1.7E12 0. -1.0E3 !(405)! !****** REACTIONS DE CH3COOOH ******! CH3COOOH=>R4CH3+CO2+R2OH 1.0E16 0. 40.0E3 !(406)! !******************************************************** !******************************************************** !******************************************************** ! ! REACTIONS PRODUISANT DES C2+ RADICALAIRES ! !******************************************************** ! !MF car R20 n'intervient qu'ici !R11C2H5+C2H4Z=>R20C4H9 1.1E11 0. 7.3E3 !(408)! !******************************************************** ! ! REACTIONS PRODUISANT DES C2+ MOLECULAIRES ! !******************************************************** ! !****** REACTIONS DE R9C2H ******! !R9C2H+R9C2H=>C4H2 1.8E13 0. 0. !(24,-24)! !****** REACTIOnS DE C2H2 ******! C2H2+B6CH2=aC3H4 1.7E14 0. 0. !(27,-27)! C2H2+B5CH2=aC3H4 3.5E12 0. 0. !(28,-28)! C2H2+R4CH3=>aC3H4+R1H 6.7E19 -2.08 31.6E3 !(29,-29)! !C2H2+R9C2H=>C4H2+R1H 9.0E13 0. 0. !(30,-30)! C2H2+C2H2=>C4H4 5.5E12 0. 37.0E3 !(31,-31)! !****** REACTIONS DE C2H3 ******! R10C2H3V+R4CH3=>C3H6Y 2.5E13 0. 0. !(37,-37)! R10C2H3V+R9C2H=>C4H4 1.8E13 0. 0. !(38,-38)! !R10C2H3V+C2H2=>C4H4+R1H 2.0E12 0. 5.0E3 !(40,-40)! !****** REACTIONS DE C2H4 ******! !C2H4Z+B4CH=>aC3H4+R1H 1.3E14 0. -0.3E3 !(46,-46)! duplicate C3C6 !C2H4Z+B6CH2=>C3H6Y 9.6E13 0. 0. !(47,-47)! duplicate C3C6 !C2H4Z+B5CH2=>C3H6Y 3.2E12 0. 5.1E3 !(48,-48)!duplicate C3C6 !C2H4Z+R9C2H=>C4H4+R1H 1.2E13 0. 0. !(50,-50)!duplicate C3C6 !duplicate C2H4Z+R4CH3=>C3H6Y+R1H 6.6E11 0. 15.9E3 !! !duplicate C2H4Z+R10C2H3V=>C4H6Z2+R1H 5.0E11 0. 7.3E3 !(51,-51)! !****** REACTIONS DE C2H5 ******! R11C2H5+R10C2H3V=>C4H8Y 1.5E13 0. 0. !(61,-61)! R11C2H5+R11C2H5=>C4H10 1.1E13 0. 0. !(65,-65)! !****** REACTIONS DE HCO ******! R5CHO+R10C2H3V=>C2H3CHO 1.8E13 0. 0. !(138,-138)! R5CHO+R11C2H5=>C2H5CHO 1.8E13 0. 0. !(141,-141)! !****** REACTIONS DE CH3O ******! !MF car CH3OCH3 n'intervient que dans cette réaction !R7CH3O+R4CH3=CH3OCH3 1.2E13 0. 0. !(159,-159)! !MF car CH3OOCH3 n'intervient que dans cette réaction !R7CH3O+R7CH3O=>CH3OOCH3 1.8E12 0. 0. !(172,-172)! !****** REACTIONS DE CH2OH ******! !MF car C3H7OH n'intervient que dans cette réaction !R6CH2OH+R11C2H5=C3H7OH 1.2E13 0. 0. !(189,-189)! !****** REACTIONS DE CH3CO ******! R14CH3CO+R4CH3=>C2H6CO 4.0E15 -0.8 0. !(231,-231)! R14CH3CO+R11C2H5=>C3H8CO 3.1E14 -0.5 0. !(232,-232)! !****** REACTIONS DE C3H8CO ******! suppression MF !C3H8CO+R1H=>H2+CH2COZ+R11C2H5 2.7E+0007 2.000 5000.0 ! FCO 4057 !C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 7.8E+0006 2.000 -765.0 ! FCO 4058 !C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 1.2E+0012 0.000 15500.0 ! FCO 4059 !C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 6.0E+0011 0.000 9600.0 ! FCO 4060 !C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 6.0E+0011 0.000 9600.0 ! FCO 4061 !C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 6.0E+0011 0.000 11000.0 ! FCO 4062 !****** REACTIONS RAJOUTEES POUR TENIR COMPTE DE L ACROLEINE ******! !C3H6Y+B1O=CH3CHCO+2R1H 5.0E7 1.76 -1.22E3 !! !CH3CHCO+R2OH=CH2CHCO+H2O 4.0E6 2.0 0.0 !! !CH3CHCO+B1O=CH2CHCO+R2OH 7.2E12 0.0 2.0E3 !! !CH3CHCO+R1H=CH2CHCO+H2 2.0E5 2.5 2.5E3 !! !CH3CHCO+R1H=R11C2H5+B2CO 2.0E13 0.0 2.0E3 !! !CH3CHCO+B1O=R4CH3+R5CHO+B2CO 3.0E7 2.0 0.0 !! !tC3H5+O2=CH3CHCO+R1H+B1O 1.6E15 -0.78 3.1E3 !! !tC3H5+B1O=CH3CHCO+R1H 1.0E14 0.0 0.0E3 !! !aC4H5+O2=CH3CHCO+R5CHO 4.2E10 0.0 2.5E3 !! C2H3CHO+R2OH=CH2CHCO+H2O 1.0E13 0.0 0.0 !! C2H3CHO+B1O=CH2CHCO+R2OH 7.2E12 0.0 2.0E3 !! C2H3CHO+B1O=CH2COZ+R5CHO+R1H 5.0E7 1.76 0.08E3 !! C2H3CHO+R1H=CH2CHCO+H2 4.0E13 0.0 4.2E3 !! C2H3CHO+R1H=C2H4Z+R5CHO 2.0E13 0.0 3.5E3 !! C2H3CHO+O2=CH2CHCO+R3OOH 3.0E13 0.0 38.5E3 !+ MF correlation Baptiste CH2CHCO=R10C2H3V+B2CO 1.0E14 0.0 34.0E3 !! CH2CHCO+B1O=R10C2H3V+CO2 1.0E14 0.0 0.0 !! C3H5Y+R3OOH=>C2H3CHO+R1H+R2OH 7.0E18 -2.0 0.0 !! C3H5Y+O2=C2H3CHO+R2OH 1.8E13 -0.41 22.9E3 !! C3H5Y+B1O=C2H3CHO+R1H 1.8E14 0.0 0.0 !! !*****************************************************! ! REACTIONS DES ESPECES NON OXYGEnNS EN C3 ! !*****************************************************! !****** REACTIONS DE C3H2 ***** (CHCCH(..))*****! B4CH+C2H2=C3H2+R1H 2.1E14 0.0 -0.5E3 !! C3H2+B1O=R9C2H+R1H+B2CO 3.0E13 0.0 0.0 !! C3H2+R2OH=C2H2+R5CHO 5.0E13 0.0 0.0 !! C3H2+O2=R12CHCOZ+B2CO+R1H 5.0E13 0.0 0.0 !! !****** REACTIONS DE C3H3 ***** (CHCCH2(.)) Propargyl*****stablilise par resonnance ! B6CH2+C2H2=C3H3+R1H 1.8E14 0.0 0.0 !! C3H3+R1H=C3H2+H2 2.0E13 0.0 0.0 !! C3H3+B1O=R9C2H+HCHO 1.4E14 0.0 0.0 !! C3H3+R2OH=C3H2+H2O 2.0E13 0.0 0.0 !! C3H3+R2OH=R10C2H3V+R5CHO 4.0E13 0.0 0.0 !! C2H2+R12CHCOZ=C3H3+B2CO 1.0E11 0.0 3.0E3 !! C3H3+O2=CH2COZ+R5CHO 3.0E10 0.0 2.9E3 !! C3H2+R1H=C3H3 1.0E14 0.0 0.0 !! C3H3+R3OOH=>R2OH+R9C2H+HCHO 1.0E15 -0.8 0.0 !! C3H3+C3H3=C6H6# 1.0E12 0.0 0.0 !shocktube! C3H3+C3H3=C6H5#+R1H 1.0E12 0.0 0.0 !flame! !****** REACTIONS DE pC3H4 ***** (CH3CCH) Propyne *****! !pC3H4=>aC3H4 2.1E12 0.0 60.0E3 !! pC3H4+M=C3H3+R1H+M 4.7E18 0.0 80.0E3 !! C2H2+B5CH2=pC3H4 3.5E12 0.0 0.0 !! pC3H4=R9C2H+R4CH3 4.2E15 0.0 125.0E3 !! pC3H4+O2=C3H3+R3OOH 2.1E12 0.0 40.8E3 !! pC3H4+R1H=C2H2+R4CH3 1.3E5 2.5 1.00E3 ! ! pC3H4+R1H(+M)=tC3H5(+M) 8.5E12 0.0 1.7E3 !! LOW /5.6E25 -7.27 6.58E3/ !! LOW /3.8E25 -7.27 7.98E3/ !! pC3H4+R4CH3=C3H3+CH4 2.2E0 3.5 5.7E3 !! pC3H4+R1H=C3H3+H2 1.7E5 2.5 2.5E3 ! pC3H4+R9C2H=C3H3+C2H2 3.6E12 0.0 0.0 !! pC3H4+R10C2H3V=C3H3+C2H4Z 2.2E0 3.5 4.7E3 !! pC3H4+R11C2H5=C3H3+C2H6 2.2E0 3.5 6.6E3 !! pC3H4+B1O=R12CHCOZ+R4CH3 1.5E13 0.0 2.1E3 !! pC3H4+B1O=R2OH+C3H3 3.4E4 2.16 4.8E3 !<! pC3H4+R2OH=CH2COZ+R4CH3 4.3E11 0.0 -0.8E3 !! pC3H4+R2OH=R1H+C2H3CHO 4.3E11 0.0 -0.8E3 !! pC3H4+R2OH=C3H3+H2O 3.1E6 2.0 -0.3E3 !! pC3H4+R3OOH=C2H4Z+B2CO+R2OH 6.0E9 0.0 8.0E3 !as296! pC3H4+R3OOH=C3H3+H2O2 9.6E3 2.6 13.9E3 !! pC3H4+R7CH3O=CH3OH+C3H3 2.0E12 0.0 4.0E3 !! !******** REACTIONS DE aC3H4 ***** (CH2CCH2) Allene *******! aC3H4=pC3H4 2.5E12 0.0 59.0E3 !! aC3H4+M=C3H3+R1H+M 2.0E18 0.0 80.0E3 !! aC3H4+O2=C3H3+R3OOH 2.8E13 0.0 39.0E3 !! aC3H4+R1H(+M)=C3H5Y(+M) 4.0E12 0.0 2.7E3 !! LOW /5.6E33 -5.0 4.44E3/ ! ! aC3H4+R1H(+M)=tC3H5(+M) 8.5E12 0.0 2.0E3 !! LOW /1.1E34 -5.0 4.44E3/ !! R10C2H3V+B5CH2=aC3H4+R1H 3.0E13 0.0 0.0 !! iC4H3+B5CH2=aC3H4+R9C2H 2.0E13 0.0 0.0 !! aC3H4+B1O=R1H+B2CO+R10C2H3V 6.6E12 0.0 3.0E3 !! aC3H4+R2OH=CH2COZ+R4CH3 2.0E12 0.0 -0.2E3 !! aC3H4+R2OH=HCHO+R10C2H3V 2.0E12 0.0 -0.2E3 !! aC3H4+R1H=C3H3+H2 1.3E6 2.53 9.2E3 !! aC3H4+B1O=C3H3+R2OH 6.2E12 0.0 1.9E3 !! !d'après leur vitesse de réaction total et d'addition ! aC3H4+R2OH=C3H3+H2O 6.2E6 2.0 0.4E3 !! aC3H4+R4CH3=C3H3+CH4 2.0E12 0.0 7.7E3 !! aC3H4+R9C2H=C3H3+C2H2 1.0E13 0.0 0.0 !! aC3H4+C3H5Y=C3H3+C3H6Y 2.0E12 0.0 7.7E3 ! aC3H4+R7CH3O=CH3OH+C3H3 4.0E12 0.0 9.6E3 !! aC3H4+R11C2H5=C2H6+C3H3 5.0E14 0.0 19.8E3 !! aC3H4+R10C2H3V=C2H4Z+C3H3 5.0E14 0.0 19.8E3 !! !aC3H4+R4CH3=C4H7T 5.7E10 0.0 6.8E3 !! !aC3H4+R4CH3=C4H7T 3.4E11 0.0 7.4E3 !! !aC3H4+R4CH3=iC4H7 1.6E11 0.0 5.0E3 !! !aC3H4+R4CH3=C4H7T 0.8E11 0.0 7.4E3 !! aC3H4+R4CH3=iC4H7 0.4E11 0.0 5.0E3 !! !fort effet de fall off, environ un facteur 4 pour 6.7 kPa et 1100 K (Tsang91)! !aC3H4+C3H3=C6H6#+R1H 1.4E12 0.0 10.0E3 !! !******** REACTIONS DE cC3H4 ***** cyclopropene *********! cC3H4=aC3H4 1.5E14 0.0 50.5E3 ! cC3H4=pC3H4 7.1E13 0.0 47.8E3 ! cC3H4+R1H=cC3H3+H2 5.4E4 2.5 -1.9E3 !! cC3H4+R2OH=cC3H3+H2O 3.0E6 2.0 -1.5E3 !! cC3H4+R2OH=C2H4Z+R5CHO 2.8E12 0.0 -1.0E3 !! cC3H3+R3OOH=R2OH+C2H2+R5CHO 1.0E15 -0.8 0.0 !! cC3H3+R4CH3=cC4H6 1.0E13 0.0 0.0 !! cC3H3+R1H=cC3H4 1.0E14 0.0 0.0 !! !****** REACTIONS DE C3H5Y ***** (CH2CHCH2(.)) Allyl *****stablilise par resonnance ! !C3H5Y+R1H=C3H6Y 2.0E13 0.0 0.0 !! C3H5Y+R1H=aC3H4+H2 1.8E13 0.0 0.0 !TSANG 91!* C3H5Y+R1H=C3H6Y 1.0E14 0.0 0.0 !!! !réaction importante pour la formation de propène! C3H5Y+R4CH3=aC3H4+CH4 3.0E12 -0.32 -0.1E3 !! C3H5Y+R4CH3=C4H8Y 1.0E14 -0.32 -0.1E3 !! C3H5Y+R2OH=aC3H4+H2O 6.03E12 0.0 0.0 !Tsang 91! !peu d'effet de fall off! C3H5Y+R10C2H3V=aC3H4+C2H4Z 2.4E12 0.0 0.0 !! !C3H5Y+R11C2H5=aC3H4+C2H6 9.6E11 0.0 -0.1E3 !! C3H5Y+R11C2H5=aC3H4+C2H6 2.0E13 0.0 -0.1E3 !MODIF!!!!! C3H5Y+B1O=R10C2H3V+HCHO 1.8E14 0.0 0.0 !! !C3H5Y+R2OH=HCHO+C2H4Z 1.5E13 0.0 0.0 !! !C3H5Y+R3OOH=R2OH+R5CHO+C2H4Z 5.0E12 0.0 0.0 !MODIF!!!!!!! !processus non elementaire impliquant la formation-decomposition de l'hydroperoxyde !C3H5Y+C3H3=C6H6#+2R1H 5.6E20 -2.535 1.7E3 !! C3H5Y+C3H5Y=aC3H4+C3H6Y 8.4E10 0.0 -0.3E3 !! !****** REACTIONS DE sC3H5 ***** (CH3CHCH(.)) 2-methyl vinyl *****! sC3H5=C3H5Y 5.0E13 0.0 37.0E3 !! R4CH3+C2H2=sC3H5 6.0E11 0.0 7.7E3 !! !****** REACTIONS DE tC3H5 ***** (CH3C(.)CH2) 1-methyl vinyl *****! tC3H5+R1H=aC3H4+H2 3.3E12 0.0 0.0 !! tC3H5+R4CH3=aC3H4+CH4 1.0E11 0.0 0.0 !! tC3H5+R10C2H3V=aC3H4+C2H4Z 1.0E12 0.0 0.0 !! tC3H5+R11C2H5=aC3H4+C2H6 1.0E12 0.0 0.0 !! tC3H5+B1O=CH2COZ+R4CH3 1.8E14 0.0 0.0 !! tC3H5+O2=R4CH3+B2CO+HCHO 4.3E12 0.0 0.0 !! tC3H5=C3H5Y 2.0E13 0.0 47.0E3 !! !****** REACTIONS DE C3H6Y ***** (CH3CHCH2) propene *****! C2H4Z+B6CH2=C3H6Y 9.6E13 0.0 0.0 !! C2H4Z+B5CH2=C3H6Y 3.2E12 0.0 5.1E3 !! !duplicate R10C2H3V+R4CH3=C3H6Y 2.5E13 0.0 0.0 !! C2H4Z+R4CH3=C3H6Y+R1H 6.6E11 0.0 15.9E3 !! R11C2H5+B6CH2=C3H6Y+R1H 9.0E12 0.0 0.0 !! C2H6+B4CH=C3H6Y+R1H 1.1E14 0.0 -0.3E3 !! C3H6Y+R1H=sC3H5+H2 7.83E5 2.5 12.28E3 !! C3H6Y+R1H=tC3H5+H2 3.9E5 2.5 5.82E3 !! C3H6Y+R1H=C3H5Y+H2 1.7E5 2.5 2.5E3 !! C3H6Y+R4CH3=C3H5Y+CH4 2.2E0 3.5 5.7E3 !! C3H6Y+R4CH3=sC3H5+CH4 8.4E-1 3.5 11.7E3 !! C3H6Y+R4CH3=tC3H5+CH4 1.3E0 3.5 12.9E3 !! C3H6Y+R11C2H5=C3H5Y+C2H6 2.2E0 3.5 6.6E3 !! C3H6Y+B1O=>CH2COZ+R1H+R4CH3 1.2E+5 2.56 -1130.0 !! MF C3H6Y+B1O=C3H5Y+R2OH 1.7E11 0.7 5.9E3 !! C3H6Y+R2OH=HCHO+R11C2H5 1.45E12 0.0 -0.9E3 !! MF C3H6Y+R2OH=R4CH3+CH3CHO 1.45E12 0.0 -0.9E3 !! MF C3H6Y+R2OH=C3H5Y+H2O 3.1E6 2.0 -0.3E3 !! C3H6Y+R2OH=sC3H5+H2O 1.1E6 2.0 1.45E3 !! C3H6Y+R2OH=tC3H5+H2O 2.1E6 2.0 2.8E3 !! C3H6Y+O2=C3H5Y+R3OOH 1.9E12 0.0 39.0E3 !! C3H6Y+R3OOH=C3H5Y+H2O2 9.6E3 2.6 13.9E3 !! C3H6Y+R9C2H=pC3H4+R10C2H3V 1.2E13 0.0 0.0 !TSANG 91 mehdi! !****** REACTIONS DE cC3H6 ***** cyclopropane *****! cC3H6=C3H6Y 4.6E14 0.0 62.6E3 !! cC3H6+R1H=C3H5Y+H2 1.6E14 0.0 11.7E3 !! cC3H6+R2OH=C3H5Y+H2O 7.0E7 1.5 1.0E3 !! cC3H6+R4CH3=C3H5Y+CH4 2.0E11 0.0 9.6E3 !! !****** REACTIONS DE R19C3H7 et iC3H7 ***** CH3CH2CH2(.) et CH3CH(.)CH3 ***** ! R19C3H7 = R4CH3+C2H4Z 6.400E+12 0.00 31000.0 R19C3H7 = R1H+C3H6Y 3.000E+13 0.00 38000.00 iC3H7 = R1H+C3H6Y 6.000E+13 0.00 39000.00 R19C3H7 = iC3H7 1.960E+10 1.00 38600.00 !R19C3H7+O2 =R3OOH+C3H6Y 1.600E+12 0.00 5000.00 R19C3H7+O2 =R3OOH+C3H6Y 3.7e16 -1.63 3420 ! 2003DES/KLI4415-4427 iC3H7+O2 = R3OOH+C3H6Y 1.400E+12 0.00 5000.00 !****** Propane (C3H8) chemistry ******! R11C2H5+R4CH3=C3H8 3.4E13 0. 0. !(59,-59)! C3H8+O2=>R3OOH+iC3H7 1.4E+0013 0.000 50323.7 ! BI 2 CN C3H8+O2=>R3OOH+R19C3H7 4.2E+0013 0.000 53033.0 ! BI 3 CN B1O+C3H8=>R2OH+iC3H7 2.6E+0013 0.000 5200.0 ! ME 15 CW B1O+C3H8=>R2OH+R19C3H7 1.0E+0014 0.000 7850.0 ! ME 16 CW C3H8+R1H=>H2+iC3H7 9.0E+0006 2.000 5000.0 ! ME 17 CW C3H8+R1H=>H2+R19C3H7 5.7E+0007 2.000 7700.0 ! ME 18 CW C3H8+R2OH=>H2O+iC3H7 2.6E+0006 2.000 -765.0 ! ME 19 CW C3H8+R2OH=>H2O+R19C3H7 5.4E+0006 2.000 450.0 ! ME 20 CW C3H8+R3OOH=>H2O2+iC3H7 4.0E+0011 0.000 15500.0 ! ME 21 CN C3H8+R3OOH=>H2O2+R19C3H7 1.2E+0012 0.000 17000.0 ! ME 22 CN C3H8+R4CH3=>CH4+iC3H7 2.0E+0011 0.000 9600.0 ! ME 23 CN C3H8+R4CH3=>CH4+R19C3H7 6.0E-0001 4.000 8200.0 ! ME 24 CN C3H8+R5CHO=>HCHO+iC3H7 1.0E+0007 1.900 17000.0 ! ME 25 CN C3H8+R5CHO=>HCHO+R19C3H7 2.0E+0005 2.500 18500.0 ! ME 26 CN C3H8+R11C2H5=>C2H6+iC3H7 2.0E+0011 0.000 11000.0 ! ME 33 CN C3H8+R11C2H5=>C2H6+R19C3H7 6.0E+0011 0.000 13500.0 ! ME 34 CR C3H8+iC3H7=>C3H8+R19C3H7 8.4E-0003 4.200 8700.0 ! ME 35 CN R1H+iC3H7=>C3H8 8.3E+0012 0.000 0.0 ! CO 36 K !**************************************************** !**************************************************** !***************************************************! ! REACTIONS DES ESPECES NON OXYGENES EN C4 ! !***************************************************! !****** REACTIONS DE C4H2 ***** (CH///CC///CH) diacetylene ***** ! R9C2H+R9C2H=C4H2 1.8E13 0.0 0.0 !! 2C2H2=C4H2+H2 1.5E13 0.0 42.7E3 !! C2H2+R9C2H=C4H2+R1H 9.0E13 0.0 0.0 !BAULCH94! !C4H2+R1H=C2H2+R9C2H 6.0E14 0.0 15.4E3 !! C4H2+R2OH=>R5CHO+C3H2 6.7E12 0.0 -0.4E3 !! C4H2+O2=R12CHCOZ+R12CHCOZ 9.6E12 0.0 31.1E3 !!!! C4H2+R9C2H=>C6H2+R1H 4.0E13 0.0 0.0 !! C6H2+R1H=>C4H2+R9C2H 9.3E14 0.0 15.1E3 !! !****** REACTIONS DE nC4H3 ***** (¥CH//CHC///CH) **********! nC4H3(+M)=C4H2+R1H(+M) 1.0E14 0.0 36.0E3 !! LOW /1.0E14 0.0 30E3/ TROE / 1.0 1.0 1.0E8/ C3H3+B4CH=nC4H3+R1H 7.0E13 0.0 0.0 !! !C3H3+B4CH=nC4H3+R1H 5.0E13 0.0 0.0 !! R9C2H+R10C2H3V=nC4H3+R1H 1.8E13 0.0 0.0 !! nC4H3+R1H=iC4H3+R1H 2.4E11 0.79 2.41E3 !20Torr! nC4H3+R1H=C4H2+H2 0.6E13 0.0 0.0 !<0.5*la cst de la react(c2h3+h)>! 2C2H2=nC4H3+R1H 1.0E12 0.0 64.1E3 !! nC4H3+R2OH=C4H2+H2O 1.5E13 0.0 0.0 !<0.5* la cst de la react(c2h3+oh)>! !*** !nC4H3+C2H2=C6H4#+R1H 1.64E9 0.73 12.2E3 !! nC4H3+C2H2=C6H4#+R1H 3.0E-11 6.48 6.6E3 !! !*** !nC4H3+C2H2=lC6H4+R1H 29.6 3.33 9.6E3 !! nC4H3+C2H2=lC6H4+R1H 2.77E-7 5.59 6.0E3 !! !*** !nC4H3+C2H2=lC6H5 1.73E11 -0.41 4.0E3 !! nC4H3+C2H2=lC6H5 6.17E15 -1.51 4.8E3 !! !*** !nC4H3+C2H2=C6H5# 3.33E24 -3.89 9.2E3 !! nC4H3+C2H2=C6H5# 7.0E14 -0.86 6.4E3 !! !*** !****** REACTIONS DE iC4H3 ***** (CH2//C¥C///CH) ***** iC4H3=nC4H3 1.5E13 0.0 67.8E3 !! iC4H3(+M)=C4H2+R1H(+M) 1.0E14 0.0 55.0E3 !! LOW /2.0E15 0.0 48E3/ TROE /1.0 1.0 1.0E8/ C3H2+B5CH2=iC4H3+R1H 1.2E14 0.0 0.8E3 !as(7)! iC4H3+R1H=2C2H2 2.40E19 -1.6 2800 !20Torr! ! C3H3+B4CH=iC4H3+R1H 7.0E13 0.0 0.0 !! iC4H3+R1H=C4H2+H2 1.2E13 0.0 0.0 !! iC4H3+B1O=CH2COZ+R9C2H 2.0E13 0.0 0.0 !! iC4H3+R2OH=C4H2+H2O 3.0E13 0.0 0.0 !< equiv à la cst de la react(c2h3+oh)>! iC4H3+O2=CH2COZ+R12CHCOZ 1.0E12 0.0 0.0 !! * iC4H3+R10C2H3V=2C3H3 4.0E12 0.0 0.0 !MILLER 92 ! iC4H3+R10C2H3V=>lC6H5+R1H 6.0E12 0.0 0.0 !MILLER 92! !****** REACTIONS DE C4H4 ***** (CH2//CHC///CH) vinylacetylene *****! C3H3+B5CH2=C4H4+R1H 4.0E13 0.0 0.0 !! R10C2H3V+C2H2=>C4H4+R1H 2.0E13 0.0 25.1E3 !(40,-40)! C4H4+R1H=>R10C2H3V+C2H2 2.0E13 0.0 12.4E3 ! C2H4Z+R9C2H=C4H4+R1H 1.2E13 0.0 0.0 !(50,-50)! C4H4+R1H=nC4H3+H2 2.0E7 2.0 15.E3 !! C4H4+R1H=iC4H3+H2 3.0E7 2.0 5.E3 !! R9C2H+C4H4=>C2H2+iC4H3 4.0E13 0.0 0.0 !! C2H2+iC4H3=>R9C2H+C4H4 3.0E13 0.0 27.9E3 !! R10C2H3V+C4H4=>C2H4Z+nC4H3 5.0E11 0.0 16.3E3 !! nC4H3+C2H4Z=>R10C2H3V+C4H4 3.5E11 0.0 13.4E3 !! R10C2H3V+C4H4=>C2H4Z+iC4H3 5.0E11 0.0 16.3E3 !! iC4H3+C2H4Z=>R10C2H3V+C4H4 1.3E11 0.0 24.1E3 !! C4H4+C2H2=C6H5#+R1H 1.0E09 0.0 30.02E3 ! BENSON !MF C4H4+R10C2H3V=C6H6#+R1H 1.9E12 0.0 2.5E3 !! C4H4+B1O=aC3H4+B2CO 3.0E13 0.0 1.8E3 !! C4H4+B1O=pC3H4+B2CO 2.7E13 0.0 1.8E3 !! C4H4+R2OH=nC4H3+H2O 7.5E6 2.0 5.0E3 !! C4H4+R2OH=iC4H3+H2O 1.0E7 2.0 2.0E3 !! aC3H4+aC3H4=C2H4Z+C4H4 1.0E15 0.0 48.0E3 !! !****** REACTIONS DE tC4H4 ***** (CH2//C//C//CH2) *****! tC4H4+R2OH=iC4H3+H2O 2.0E7 2.0 2.0E3 !! tC4H4+R1H=iC4H3+H2 3.0E7 2.0 6.0E3 !! !****** REACTIONS DE nC4H5 ***** (¥CH//CHCH//CH2) ***** nC4H5(+M)=R1H+C4H4(+M) 1.0E14 0.0 37.0E3 !! LOW /1.00e+14 0.0 30000/ nC4H5+R1H=C4H4+H2 1.5E13 0.0 0.0 !! nC4H5+R1H=iC4H5+R1H 1.0E14 0.0 0.0 !! nC4H5+R4CH3=C5H8 1.0E13 0.0 0.0 ! ! nC4H5=C2H2+R10C2H3V 1.0E14 0.0 43.9E3 !! !*** !MF car lC6H6 n'intervient qu'ici !nC4H5+C2H2=lC6H6+R1H 1.17E-15 7.84 2.0E3 !! !nC4H5+C2H2=lC6H6+R1H 3.47E-15 7.73 2.5E3 !! !*** !nC4H5+C2H2=C6H6#+R1H 1.90E7 1.47 4.2E3 !! nC4H5+C2H2=C6H6#+R1H 2.38E8 1.18 3.7E3 !! !*** !nC4H5+C2H2=lC6H7 8.74E12 -1.27 3.6E3 !! nC4H5+C2H2=lC6H7 7.24E14 -1.38 4.0E3 !! !*** !nC4H5+C2H2=C6H7# 1.96E19 -3.35 5.2E3 !! nC4H5+C2H2=C6H7# 7.12E21 -3.64 6.3E3 !! !*** !R10C2H3V+nC4H5=lC6H7+R1H 8.28E-28 11.89 5.0E3 !! R10C2H3V+nC4H5=lC6H7+R1H 3.55E-43 16.16 -0.2E3 !! !*** !R10C2H3V+nC4H5=lC6H8 2.90E15 -0.78 1.0E3 !! R10C2H3V+nC4H5=lC6H8 1.50E13 -0.075 0.1E3 !! !*** !R10C2H3V+nC4H5=C6H8# 5.50E15 -1.67 1.5E3 !! R10C2H3V+nC4H5=C6H8# 8.53E13 -1.11 0.8E3 !! !*** !R10C2H3V+nC4H5=C6H6#+H2 2.80E-7 5.63 -1.9E3 !! R10C2H3V+nC4H5=C6H6#+H2 1.84E-13 7.07 -3.6E3 !! !*** nC4H5+R2OH=C4H4+H2O 2.5E12 0.0 0.0 !! !nC4H5+O2=R5CHO+C2H3CHO 1.7e29 -5.31 6.5E3 !MF as O2+C2H3=HCHO+CHO nC4H5+O2=R5CHO+C2H3CHO 5.67E28 -5.31 6.5E3 !MF nC4H5+O2=C2H4Z+B2CO+R5CHO 1.13e29 -5.31 6.5E3 !MF nC4H5+O2=C4H4+R3OOH 5.19E15 -1.26 3.31e3 !MF as O2+C2H3=HCHO+CHO !****** REACTIONS DE iC4H5 ***** (CH2//CHC¥//CH2) *****stablilise par resonnance iC4H5=nC4H5 1.5E13 0.0 67.8E3 !! iC4H5(+M)=R1H+C4H4(+M) 1.0E14 0.0 50.0E3 !! LOW /2.0E15 0.0 42000/ iC4H5+R1H=C4H4+H2 3.0E13 0.0 0.0 !! iC4H5+R4CH3=iC5H8 1.0E13 0.0 0.0 ! ! 2R10C2H3V=iC4H5+R1H 1.5E30 -4.95 13.0E3 !20Torr! !***2R10C2H3V=iC4H5+R1H 1.2E22 -2.44 13.7E3 !760Torr! iC4H5+R2OH=C4H4+H2O 5.50E12 0.0 0.0 !! iC4H5+O2=HCHO+CH2CHCO 4.5E16 -1.39 1.0E3 !estimé par{O2+C2H3=HCHO+CHO}! iC4H5+O2=C4H4+R3OOH 1.34E6 1.61 -400 !estimé par {O2+C2H3=C2H2+OOH}! !****** REACTIONS DE C4H5-1s ***** (CH3/CH¥/C///CH) *****stablilise par resonnance !C4H5-1s=R1H+C4H4 3.0E13 0.0 45.0E3 !! C4H5-1s=R1H+C4H4 6.0E13 0.0 50.4E3 !add inverse! ! Les réactions suivantes sont deduites de celles de C3H3 C4H5-1s+R1H=C4H4+H2 2.0E13 0.0 0.0 !! C4H5-1s+B1O=R9C2H+CH3CHO 1.4E14 0.0 0.0 !! C4H5-1s+R2OH=C4H4+H2O 2.0E13 0.0 0.0 !! C4H5-1s+R2OH=R5CHO+sC3H5 4.0E13 0.0 0.0 !! C4H5-1s+O2=R5CHO+B2CO+C2H4Z 3.0E10 0.0 2.9E3 !! C4H5-1s+C4H5-1s=C8H10# 1.0E12 0.0 0.0 !shocktube! !****** REACTIONS DE C4H5-1p ***** (CH2¥/CH2/C///CH) ***** !C4H5-1p=R1H+C4H4 3.0E13 0.0 45.0E3 !! !C4H5-1p=R1H+C4H4 4.0E13 0.0 38.8E3 !! C4H5-1p=R9C2H+C2H4Z 2.0E14 0.0 57.0E3 !! C4H5-1p+O2=C4H4+R3OOH 1.6E12 0.0 5.0E3 !PAG00! C4H5-1p=C4H5-1s 5.0E12 0.0 37.4E3 !PAG00! !****** REACTIONS DE C4H5-2 ***** (CH3/C///C/CH2¥) *****stablilise par resonnance !C4H5-2=R1H+tC4H4 3.0E13 0.0 50.0E3 !! C4H5-2=iC4H5 5.0E12 0.0 50.5E3 !PAG00! C4H5-2+C4H5-2=C8H10# 1.0E12 0.0 0.0 !shocktube! ! Les réactions suivantes sont deduites de celles de C3H3 C4H5-2+B1O=C3H3+HCHO 1.4E14 0.0 0.0 !! C4H5-2+R2OH=R10C2H3V+B2CO+R4CH3 4.0E13 0.0 0.0 !! C4H5-2+O2=CH2COZ+B2CO+R4CH3 3.0E10 0.0 2.9E3 !! !****** REACTIONS DE C4H6Z2 ***** 1,3 Butadiene (CH2CHCHCH2) *****! !R10C2H3V+R10C2H3V=C4H6Z2 6.8E12 0.0 0.0 !! R10C2H3V+R10C2H3V=C4H6Z2 9.8E14 -0.5 0.0 !! C4H6Z2=C4H4+H2 2.5E15 0.0 94.7E3 ! C4H6Z2=iC4H5+R1H 1.4E15 0.0 98.0E3 !! C2H4Z+R10C2H3V=C4H6Z2+R1H 5.0E11 0.0 7.3E3 !! C4H6Z2+R1H=nC4H5+H2 1.3E6 2.53 12.2E3 !! C4H6Z2+R1H=iC4H5+H2 6.6E5 2.53 9.2E3 !! C4H6Z2+R1H=C4H7-1 2.6E13 0 3.2E3 ! ESTIMATED *2! C4H6Z2+R1H=C4H7Y 2.6E13 0 1.56E3 ! ESTIMATED *2! !C4H6Z2+R1H=C4H7-1 1.3E13 0 3.2E3 ! ESTIMATED !C4H6Z2+R1H=C4H7Y 1.3E13 0 1.56E3 ! ESTIMATED ! C4H6Z2+R4CH3=nC4H5+CH4 7.0E13 0.0 18.5E3 !! C4H6Z2+R4CH3=iC4H5+CH4 7.0E13 0.0 15.5E3 !! C4H6Z2+R4CH3=C5H9Y 6.3E10 0.0 7.49E3 ! PERRIN 88 nist! C4H6Z2+R4CH3=iC5H9 1.8E11 0.0 8.0E3 !Estimated*2! !C4H6Z2+R4CH3=C5H9Y 6.31E10 0.0 7.49E3 ! PERRIN 88 nist! !C4H6Z2+R4CH3=iC5H9 9.64E10 0.0 8.0E3 !Estimated! C4H6Z2+R10C2H3V=nC4H5+C2H4Z 5.0E14 0.0 22.8E3 !! C4H6Z2+R10C2H3V=iC4H5+C2H4Z 5.0E14 0.0 19.8E3 !! C4H6Z2+B1O=C3H5Y+R1H+B2CO 6.0E08 1.45 0.9E3 !! !R10C2H3V+C4H6Z2=C6H8#+R1H 7.4E014 -0.66 8.42E3 !! !R10C2H3V+C4H6Z2=C6H8#+R1H 2.28E12 -0.24 9.9E3 !! R10C2H3V+C4H6Z2=C6H8#+R1H 4.15E-11 6.39 2.4E3 !! !*** !R10C2H3V+C4H6Z2=lC6H8+R1H 1.0E10 1.05 14.0E3 !! R10C2H3V+C4H6Z2=lC6H8+R1H 2.48E-15 8.20 6.3E3 !! !*** C4H6Z2+C2H2=C6H8# 2.3E12 0.0 35.0E3 !! !*** !MF car lC6H9 n'intervient qu'ici !R10C2H3V+C4H6Z2=lC6H9 5.48E28 -5.31 9.3E3 !! !R10C2H3V+C4H6Z2=lC6H9 1.48E12 -0.17 3.2E3 !! !*** !R10C2H3V+C4H6Z2=C6H9Z# 1.64E29 -6.12 9.6E3 !! R10C2H3V+C4H6Z2=C6H9Z# 7.06E13 -1.35 4.0E3 !! !*** C4H6Z2+C2H4Z=C6H10# 2.3E10 0.0 27.0E3 !! C4H6Z2+R2OH=nC4H5+H2O 6.2E6 2.0 3.4E3 !! C4H6Z2+R2OH=iC4H5+H2O 3.1E6 2.0 0.4E3 !! C4H6Z2+R2OH=C3H5Y+HCHO 2.8E12 0.0 -0.9E3 !! C4H6Z2+R2OH=CH3CHO+R10C2H3V 5.6E12 0.0 -0.9E3 !! C4H6Z2+O2=iC4H5+R3OOH 4.0E13 0.0 57.9E3 !! C4H6Z2+C3H3=nC4H5+aC3H4 1.0E13 0.0 22.5E3 !! C4H6Z2+C3H3=iC4H5+aC3H4 1.0E13 0.0 19.5E3 !! !****** REACTIONS DE C4H6-12 ***** (1,2) Butadiene (CH2CCHCH3) ***** C4H6-12=C4H6Z2 3.0E13 0.0 65.0E3 !! C4H6-12=iC4H5+R1H 4.2E15 0.0 92.6E3 !! C4H6-12+R1H=R10C2H3V+C2H4Z 4.0E11 0.0 0.0 !! C4H6-12=C3H3+R4CH3 7.3E14 0.0 75.4E3 !! C4H6-12+R1H=C4H7-2 1.3E13 0.0 1.6E3 ! ! C4H6-12+R1H=C4H7Y 1.2E11 0.69 3.0E3 !! C4H6-12+R1H=C4H7T 1.3E13 0.0 3.2E3 ! ! C4H6-12+R1H=iC4H5+H2 1.7E5 2.5 2.5E3 !! C4H6-12+R4CH3=iC4H5+CH4 2.2E0 3.5 5.7E3 !! C4H6-12+R11C2H5=iC4H5+C2H6 2.2E0 3.5 6.6E3 !! C4H6-12+B1O=iC4H5+R2OH 1.7E11 0.7 5.9E3 !! C4H6-12+R2OH=iC4H5+H2O 3.1E6 2.0 -0.3E3 !! C4H6-12+R3OOH=iC4H5+H2O2 9.6E3 2.6 13.9E3 !! !****** REACTIONS DE (c-C4H6) ***** methyl-cyclopropene ***** B6CH2+pC3H4=cC4H6 1.8E14 0.0 0.0 !! cC4H6=C4H6Z2 3.0E13 0.0 42.3E3 !! cC4H6=C4H6-12 3.0E13 0.0 43.8E3 !! !****** REACTIONS DE (C4H6-1) ***** 1 Butyne ***** C4H6-1=C4H6-12 2.5E13 0.0 65.0E3 !! C4H6-1=C4H5-1s+R1H 7.7E14 0.0 87.9E3 !Kinga&dH Melius! C4H6-1=C4H5-1p+R1H 9.1E14 0.0 99.6E3 !Kingas! C4H6-1=>C3H3+R4CH3 3.0E15 0.0 75.8E3 !! !C4H6-1+R1H=R4CH3+aC3H4 1.3E5 2.5 1.0E3 !! !C4H6-1+R1H=R11C2H5+C2H2 6.5E4 2.5 1.0E3 !! C4H6-1+R1H=R4CH3+aC3H4 3.2E12 0.0 1.7E3 !! C4H6-1+R1H=R11C2H5+C2H2 3.2E12 0.0 1.7E3 !! ! Les réactions suivantes sont deduites de celles de 1-C4H8 generes par EXGAS C4H6-1+R1H=H2+C4H5-1s 5.4E4 2.5 -1.9E3 !! C4H6-1+R4CH3=CH4+C4H5-1s 1.5E12 0.0 7.1E3 !! C4H6-1+B1O=R2OH+C4H5-1s 8.8E10 0.7 3.2E3 !! C4H6-1+R2OH=H2O+C4H5-1s 3.0E6 2.0 -1.5E3 !! !C4H6-1+O2=>R3OOH+C4H5-1s 1.4E12 0.0 36.0E3 !! C4H6-1+O2=>R3OOH+C4H5-1s 1.4E12 0.0 41.4E3 !! !C4H6-1+O2=>R3OOH+C4H5-1s 4.2E12 0.0 49.5E3 !! C4H6-1+R3OOH=>H2O2+C4H5-1s 6.4E3 2.6 12.4E3 !! ! Les réactions suivantes sont deduites de celles generes par EXGAS pour H primaires C4H6-1+R1H=H2+C4H5-1p 2.9E7 2.0 7.7E3 !! C4H6-1+R4CH3=CH4+C4H5-1p 3.7 4.0 8.2E3 !!MF C4H6-1+B1O=R2OH+C4H5-1p 5.1E13 0.0 7.8E3 !! C4H6-1+R2OH=>H2O+C4H5-1p 2.7E6 2.0 -0.4E3 !! C4H6-1+O2=>R3OOH+C4H5-1p 1.2E13 0.0 49.0E3 !! C4H6-1+R3OOH=>H2O2+C4H5-1p 6.0E11 0.0 17.0E3 !! ! Les réactions d'addition suivantes sont deduites de celles de pC3H4 C4H6-1+B1O=R12CHCOZ+R11C2H5 1.5E13 0.0 2.1E3 !! C4H6-1+R2OH=CH2COZ+R11C2H5 4.3E11 0.0 -0.8E3 !! !***** REACTIONS DE (C4H6-2)***** 2 Butyne ***** C4H6-2=C4H6Z2 3.0E13 0.0 65.0E3 !! C4H6-2=C4H6-12 3.0E13 0.0 67.0E3 !! C4H6-2=C4H5-2+R1H 2.0E14 0.0 87.3E3 !! !C4H6-2+R1H=R4CH3+pC3H4 2.6E5 2.5 1.0E3 !! C4H6-2+R1H=R4CH3+pC3H4 6.5E12 0.0 1.7E3 ! ! Les réactions suivantes sont deduites de celles de pC3H4 C4H6-2+R1H=C4H5-2+H2 3.4E5 2.5 2.5E3 !! C4H6-2+R4CH3=C4H5-2+CH4 4.4E0 3.5 5.7E3 !! C4H6-2+B1O=B2CO+R10C2H3V+R4CH3 1.5E13 0.0 2.1E3 !! C4H6-2+B1O=R2OH+C4H5-2 1.2E11 0.7 7.6E3 !! C4H6-2+R2OH=B2CO+C2H4Z+R4CH3 4.3E11 0.0 -0.8E3 !! C4H6-2+R2OH=C4H5-2+H2O 6.2E6 2.0 -0.3E3 !! C4H6-2+O2=C4H5-2+R3OOH 4.2E12 0.0 44.0E3 !+4! C4H6-2+R3OOH=C4H5-2+H2O2 1.9E4 2.6 13.9E3 !! !******* Reactions de C4H7-1 (CH2=CH-CH2-CH2.)! C4H7-1=C4H7Y 3.34E09 1.0 39.1E3 !ESTIMATED ! C4H7-1=C4H7V 3.3E9 1.0 20.7E3 !Estimated! C4H7-1=C2H4Z+R10C2H3V 2.0E13 0.0 35.5E3 !Estimated! C4H7-1+R4CH3=C5H10 2.0E13 0.0 0.0 !Estimated ! C4H7-1+R1H=C4H8Y 1.0E14 0.0 0.0 !Estimated! !******* Reactions de C4H7Y (CH3-CH.-CH=CH2)!*****stablilise par resonnance C4H7Y+R1H=C4H8Y 2.0E13 0.0 0.0 !asTSANG 91!! C4H7Y+R1H=H2+C4H6Z2 0.9E13 0.0 0.0 !asTSANG 91!! C4H7Y+R1H=H2+C4H6-12 0.9E13 0.0 0.0 !asTSANG 91! C4H7Y+R3OOH=R2OH+C2H3CHO+R4CH3 1.0E15 -0.8 0.0 !! C4H7Y+R4CH3=iC5H10 0.5E13 0.0 0.0 !Estimated ! !**************Reactions de C4H7V (CH3-CH2-CH=CH.)*******! C4H7V=C4H7Y 1.9E10 1.0 36.3E3 !Heyberger! C4H7V=R11C2H5+C2H2 2.0E13 0.0 33.0E3 !Heyberger! !**************Reactions de C4H7-2 (CH3-C.=CH-CH3)*****! C4H7-2=C4H7Y 2.9E10 1.0 37.8E3 !ESTIMATED ! C4H7-2=R4CH3+pC3H4 2.0E13 0.0 31.5E3 !ESTIMATED ! !**************Reactions de C4H7T (CH2=C.-CH2-CH3)********! C4H7T=C4H7-1 3.34E09 1.0 40.6E3 !ESTIMATED ! C4H7T=C4H7Y 2.0E13 0.0 47.0E3 !! C4H7T=R4CH3+aC3H4 2.0E13 0.0 32.5E3 !ESTIMATED ! !**************Reactions du 1-butene! C4H8Y+O2=C4H7Y+R3OOH 3.6E12 0.0 38.2E3 !! C4H8Y+R1H=C4H7Y+H2 5.4E4 2.5 -1.9E3 !! C4H8Y+R2OH=>HCHO+R4CH3+C2H4Z 1.4E12 0.0 -1.0E3 !! C4H8Y+R2OH=R4CH3+C2H5CHO 1.4E12 0.0 -1.0E3 !! C4H8Y+R2OH=C4H7Y+H2O 3.0E6 2.0 -1.52E3 !! C4H8Y+R4CH3=C4H7Y+CH4 1.0E11 0.0 7.3E3 !! C2H5CHO+R1H=H2+B2CO+R11C2H5 4.0E13 0.0 4.2E3 !! C2H5CHO+R2OH=H2O+B2CO+R11C2H5 4.0E12 0.0 0.5E3 !! !***********reactions de iC4H8********! iC4H8+R2OH=iC3H7+HCHO 1.4E12 0.0 -1040.0 !(idem RF) iC4H8+R1H=>iC4H7+H2 3.5E5 2.5 2510 !(idem RF) iC4H8+R2OH=>iC4H7+H2O 6.0D+06 2.000 -298.0 ! MES 878!(idem RF) iC4H7+R1H=iC4H8 1.0E14 0.0 0.0 !! iC4H7+R3OOH=>R2OH+HCHO+tC3H5 1.0E15 -0.8 0.0 !! ! REACTIOnS DES ESPECES nOn OXYGENES En C5! !***************Reactions of C5H7Y and iC5H7Y (CH2=CH-CH=CH-CH2•, CH2=C(CH2•)-CH=CH2) !*****stablilises par resonnance! C5H7Y+R1H=C5H8 1.0E14 0.0 0.0 !Estimated! iC5H7Y+R1H=iC5H8 1.0E14 0.0 0.0 !Estimated! iC5H7Y=aC3H4+R10C2H3V 2.0E13 0.0 54.512E3 !MF DHr (thergas)=67.02 correlation Baptiste 0.6*DH+14.3 !*************Reactions of iC5H8 and C5H8 (CH2=C (CH3)-CH-CH2, CH2=CH-CH=CH-CH3)! C5H8+R1H=C5H7Y+H2 1.7E+05 2.50 2.5E3 !Estimated! C5H8+R4CH3=C5H7Y+CH4 2.2E+00 3.50 5.67E3 !Estimated! C5H8+R2OH=H2O+C5H7Y 3.0E6 2.0 -0.298E3 !Estimated! iC5H8+R1H=iC5H7Y+H2 1.7E+05 2.50 2.5E3 !Estimated! iC5H8+R4CH3=iC5H7Y+CH4 2.2E+00 3.50 5.67E3 !Estimated! iC5H8+R2OH=H2O+iC5H7Y 3.0E6 2.0 -0.298E3 !Estimated! !*******Reactions of C5H9Y (CH2=CH-CH•-CH2-CH3) C5H9Y=R1H+C5H8 3.0E13 0.0 50.5E3 !Estimated HEYBERGER! C5H9Y+R1H=H2+C5H8 1.8E13 0.0 0.0 !asTSANG 91! C5H9Y+R1H=C5H10 2.0E13 0.0 0.0 ! Estimated TSANG ! !****************Reactions of iC5H9 (CH2•-CH(CH3)-CH=CH2)! iC5H9=iC5H9Y 1.7E09 1 38.1E3 !Estimated iC5H9=C3H6Y+R10C2H3V 2.0E13 0.0 35.5E3 !Estimated! iC5H9=iC5H8+R1H 1.6E13 0.0 34.3E3 !Estimated! !****************Reactions of iC5H9Y (CH3-C•(CH3)-CH=CH2)! iC5H9Y=iC5H8+R1H 1.0E13 0.0 51.5E3 !Estimated iC5H9Y+R1H=H2+iC5H8 1.8E13 0.0 0.0 !asTSANG 91! iC5H9Y+R1H=iC5H10 2.0E13 0.0 0.0 ! Estimated TSANG ! iC5H9Y+C3H5Y=iC5H8+C3H6Y 8.4E10 0.0 -0.3E3 !! iC5H9Y+iC5H9Y=iC5H8+iC5H10 8.4E10 0.0 -0.3E3 !! !*********Reactions of C5H10 and iC5H10 (CH2=CH-CH2-CH2-CH3, CH3-CH (CH3)-CH=CH2) C5H10+R1H=C5H9Y+H2 5.4E4 2.5 -1.9E3 !Estimated! C5H10+R4CH3=C5H9Y+CH4 1.0E11 0.0 7.3E3 !Estimated! C5H10+R2OH=C5H9Y+H2O 3.0E6 2.0 -1.52E3 !Estimated! iC5H10+R1H=iC5H9Y+H2 2.5E4 2.5 -2.8E3 !Estimated! iC5H10+R4CH3=iC5H9Y+CH4 5.0E10 0.0 5.6E3 !Estimated! iC5H10+R2OH=iC5H9Y+H2O 1.3E6 2.0 -2.6E3 !Estimated! ! REACTIOnS DES ESPECES nOn OXYGEnES En C6! C6H4#+R1H=C6H5# 3.0E17 0.0 36.3E3 !WANG97!! C6H8#+R1H=H2+C6H7# 1.1E05 2.5 -1900 !thése de Dayma! C6H8#+R2OH=H2O+C6H7# 6.0E6 2.0 -1520 !thése de Dayma! C6H8#=C6H6#+H2 1.28E28 -4.94 49.3E3 !ellis! C6H10#=C6H9Z#+R1H 5.0E15 0.0 81.4E3 !! ! ajout Roda : reaction de decomposition !mf C6H9Z#=aC3H4+C3H5Y 2.0E13 0.0 33000 !HEYBERGER02 MF C6H9Z#=>C2H4Z+nC4H5 1.3e+13 0.000 35900.0 ! BH C6H9Z#=R1H+C6H8# 3.0e+13 0.000 50500.0 ! BH !***************************************************************************! !**********************************************************************************! !* MECHANISM FOR THE GAS PHASE OXIDATION OF CYCLOPENTENE *! !* *! !**********************************************************************************! !* PRIMARY MECHANISM OF THE OXIDATION OF CYCLOPENTENE *! !**********************************************************************************! !**********************************************************************! ! Reactions moleculaires! !**********************************************************************! C5H8#=C5H6#+H2 2.2E13 0.0 60000 !Lewis74! !**********************************************************************! ! Amorcages unimoleculaires! !**********************************************************************! C5H8-12=C5H8# 1.8E11 0.0 51.826E03 !Herzler et al 2001! C5H8-12=C5H8 2.2E14 0.0 67.366E03 !Herzler et al 2001! C5H8-12=C2H4Z+pC3H4 6.6E12 0.0 58.106E03 !Herzler et al 2001! !C5H8-12=pentyne 1.6E13 0.0 64.187E03 !Herzler et al 2001! !*********************************************************************************************** C5H7#+R1H=C5H8# 1.0E14 0.0 0 ! ALLARA ET SHAW)! C5H7#Y+R1H=C5H8# 1.0E14 0.0 0 ! ALLARA ET SHAW)! C5H7#V+R1H=C5H8# 1.0E14 0.0 0 ! ALLARA ET SHAW)! !**********************************************************************! ! Amorcages bimoléculaires! !*************************************************************************! C5H8#+O2=C5H7#+R3OOH 1.4E13 0.0 47.6E3 !Ingham 94! C5H8#+O2=C5H7#Y+R3OOH 2.8E12 0.0 35.6E3 !Ingham 94! C5H8#+O2=C5H7#V+R3OOH 4.E12 0.0 60.07E3 !Ingham 94! MF Ea(thergas) !**************************************************************************! !Réactions d'addition! !***************************************************************************! !C5H9#=R1H+C5H8# 4.4E+14 0.104 37300.0 !SIRJEAN06 R1H+C5H8#=C5H9# 1.0E+14 0.0 3.26E3 !heyberger02*4! !rev : 4.5E13 0.0 39000.0 !améliore le propene et propyne! R2OH+C5H8#=>2C2H4Z+R5CHO 2.7E+12 0.0 -1.1E3 !heyberger02 !**********************************************************************! ! Métathèses! !**********************************************************************! !Avec H! C5H8#+R1H=C5H7#+H2 9.0E06 2.0 5000 !BUDA05 C5H8#+R1H=C5H7#Y+H2 1.08E05 2.5 -1900 !HEYBERGER02 C5H8#+R1H=C5H7#V+H2 8.2E05 2.5 9790 !HEYBERGER02 !Avec OH! C5H8#+R2OH=C5H7#+H2O 2.6E06 2.0 -770 !BUDA05 C5H8#+R2OH=C5H7#Y+H2O 6.0E06 2.0 -1520 !HEYBERGER02 C5H8#+R2OH=C5H7#V+H2O 2.2E06 2.0 1450 !HEYBERGER02 !Avec CH3! C5H8#+R4CH3=C5H7#+CH4 2.0E11 0 9600 !BUDA05 C5H8#+R4CH3=C5H7#Y+CH4 2.0E11 0 7300 !HEYBERGER02 C5H8#+R4CH3=C5H7#V+CH4 1.96 3.5 11700 !HEYBERGER02 !Avec O! C5H8#+B1O=C5H7#+R2OH 2.6E13 0.0 5200 !BUDA05 C5H8#+B1O=C5H7#Y+R2OH 1.7E11 0.7 3250 !HEYBERGER02 C5H8#+B1O=C5H7#V+R2OH 1.2E11 0.7 7630 !HEYBERGER02 ! Avec C2H5 ! C5H8#+R11C2H5=C5H7#+C2H6 2.0E11 0.0 11000 !HEYBERGER02 C5H8#+R11C2H5=C5H7#Y+C2H6 8.8 3.5 4140 !HEYBERGER02 !***************************************************************************! !Isomérisations! !***************************************************************************! C5H7#=C5H7#Y 2.3E11 1.0 44100 !estimated O'Neal +5kcal/mol ! C5H7#V=C5H7#Y 6.67E12 0.0 49500 !THESEHEYBERGER +5kcal/mol ! !+5kcal/mol a cause de la presence du cycle en C5! !***************************************************************************! !Réactions par Béta-scission! !***************************************************************************! ! C5H7-1s(ch(.)//ch/ch2/ch//ch2), C5H7Y(ch2//ch/ch//ch/ch2(.)), C5H7-2t=ch2//ch/ch2/c(.)//ch2)! ! C5H7-3t(ch3/ch//c(.)/ch//ch2), C5H7-4t (ch3/c(.)//ch/ch//ch2), ! C5H7-5p(ch2(.)/ch2/ch2/c///ch)! ! C5H7-12-5p(ch2(.)/ch2/ch//c//ch2)! C5H7#=C5H7-1s 2.0E13 0.0 35500 !FROMHEYBERGER02 C5H7-1s=C2H2+C3H5Y 2.0E13 0.0 33000 !HEYBERGER02 C5H7#Y=C5H7Y 1.3E13 0.0 35900 !FROMHEYBERGER02 C5H7-1s=C5H7Y 3.4E13 0.0 34500 !THESEHEYBERGER C5H7-2t=C5H7Y 1.3E13 0.0 44500 !THESEHEYBERGER C5H7-3t=C5H7Y 5.0E13 0.0 37000 !THESEHEYBERGER C5H7-4t=C5H7Y 2.0E13 0.0 47000 !THESEHEYBERGER C5H7-2t=R10C2H3V+aC3H4 2.0E13 0.0 35500 !HEYBERGER02 C5H7-3t=R4CH3+C4H4 2.0E13 0.0 31500 !HEYBERGER02 C5H7-4t=R10C2H3V+pC3H4 2.0E13 0.0 38074 !HEYBERGER02 + MF DHr=39.624 correlation Baptiste E=0.6DHr+14.3 C5H7#V=C5H7-5p 2.0E13 0.0 33000 !FROMHEYBERGER02 C5H7#V=C5H7-12-5p 2.0E13 0.0 31000 !FROMHEYBERGER02 C5H7-5p=C2H4Z+C3H3 2.0E13 0.0 22500 !HEYBERGER02 C5H7-12-5p=C2H4Z+C3H3 2.0E13 0.0 35500 !HEYBERGER02 C5H7#=C5H6#+R1H 6.4E13 0.0 34800 !HEYBERGER02 C5H7#Y=C5H6#+R1H 3.0E13 0.0 50500 !HEYBERGER02! ! C5H9 ((.)ch2/ch2/ch2/ch//ch2) C5H9#=C5H9 2.0D+14 0.005 35600 !SIRJEAN05 C5H9=C3H5Y+C2H4Z 3.3D+13 0.000 22500 ! EXGAS C5H9=R1H+C5H8 3.0D+13 0.000 38000 ! EXGAS C5H9=C5H9Y 3.3E9 1.0 32350 !estimated O'Neal! C5H9+O2=>C5H8+R3OOH 1.6D+12 0.000 5000 ! EXGAS !********************************************************************************! !OXYDATIONS DES RADICAUX! !*******************************************************************************! C5H7#+O2=C5H6#+R3OOH 5.2E11 0.0 2500 ! TOUCHARD05 C5H7#Y+O2=C5H6#+R3OOH 1.58E12 0.0 15200 ! TOUCHARD05 !**********************************************************************************! !Terminaisons des radicaux allyliques! !**********************************************************************************! !C5H7#Y+R3OOH=R13CH2CHO+pC3H4+R2OH 1.0E15 -0.8 0.0 !HEYBERGER02 C5H7#Y+R3OOH=C2H4Z+CH2CHCO+R2OH 1.0E13 0.0 0.0 !asTSANG 91! C5H7#Y+R1H=C5H6#+H2 1.8E13 0.0 0.0 !asTSANG 91! C5H7#Y+R2OH=C5H6#+H2O 6.0E12 0.0 0.0 !asTSANG 91! C5H7#Y+R4CH3=MCP 5.0E12 0.0 0.0 !KINGAS !REACTIONS OF METHYLCYCLOPENTENE AND DERIVED RADICALS! ! MCP (c(#1)h2/ch2/ch//ch/ch(/ch3)/1) RMCP1 (c(#1)h(.)/ch2/ch//ch/ch(/ch3)/1) ! RMCPY1 (c(#1)h2/ch(.)/ch//ch/ch(/ch3)/1) RMCP2 (c(#1)h2/ch2/ch//ch/ch(/ch2(.))/1) ! RMCPY2 (c(#1)h2/ch2/ch//ch/c(.)(/ch3)/1) MCP+R1H=RMCP1+H2 9.0E06 2.0 5000 !BUDA05 MCP+R1H=RMCPY1+H2 5.0E04 2.5 -1900 !HEYBERGER02 MCP+R1H=RMCP2+H2 2.9E7 2.0 7.7E3 !BUDA05 MCP+R1H=RMCPY2+H2 2.5E04 2.5 -2790 !HEYBERGER-these MCP+R2OH=RMCP1+H2O 2.6E06 2.0 -770 !BUDA05 MCP+R2OH=RMCPY1+H2O 3.0E06 2.0 -1520 !HEYBERGER02 MCP+R2OH=RMCP2+H2O 2.7E6 2.0 0.45E3 !BUDA05 MCP+R2OH=RMCPY2+H2O 1.3E06 2.0 -2620 !HEYBERGER-these RMCP1=>C2H2+C4H7Y 2.0E13 0.0 31000 !HEYBERGER02 RMCP1=R4CH3+C5H6# 2.0E13 0.0 31000 !BUDA05 RMCP2=>C2H4Z+nC4H5 2.0E13 0.0 28700 !BUDA05 RMCP1+O2=MCPD+R3OOH 2.6E11 0.0 2500 !TOUCHARD05 RMCPY1+O2=MCPD+R3OOH 1.58E12 0.0 15200 !TOUCHARD05 RMCPY1+R1H=MCP 1.0E14 0.0 0.0 !ALLARA RMCPY2+R1H=MCP 1.0E14 0.0 0.0 !ALLARA !REACTIONS OF METHYLCYCLOPENTADIENE AND DERIVED RADICALS! ! MCPD (c(#1)h//ch/ch//ch/ch(/ch3)/1) RMCPDY (c(#1)h//ch/ch//ch/c(.)(/ch3)/1) ! RMCPD (c(#1)h//ch/ch//ch/ch(/ch2(.))/1) C5H5#+R4CH3=MCPD 0.5E13 0.0 0.0 !KINGAS ! MCPD+R1H=C5H6#+R4CH3 1.00E13 0.0 1.3E3 !MARINOV98! MCPD+R1H=RMCP1 2.6E13 0.0 3.2E3 !HEYBERGER02 MCPD+R1H=RMCPY1 2.6E13 0.0 3.2E3 !HEYBERGER02! !MCPD+R1H=RMCPD+H2 1.0E14 0.0 10.0E3 !LIFSHITZ05 MCPD+R1H=RMCPD+H2 2.9E7 2.0 7.7E3 !BUDA05 MCPD+R2OH=RMCPD+H2O 2.7E6 2.0 0.45E3 !BUDA05 !MCPD+R1H=RMCPDY+H2 1.0E14 0.0 10.0E3 !LIFSHITZ05 MCPD+R1H=RMCPDY+H2 2.5E4 2.5 -2.7E3 !THESEHEYBERGER MCPD+R2OH=RMCPDY+H2O 1.3E6 2.0 -2.7E3 !THESEHEYBERGER RMCPDY=RMCPD 3.0E12 0.0 50.4E3 !LIFSHITZ05 RMCPD=C6H7# 1.4E13 0.0 17.4E3 !LIFSHITZ05 !C6H6#+R1H=RMCPDY 2.39E27 -3.92 29.2E3 !MARINOV98! !C6H7#=RMCPDY 5.00E12 0.0 38.1E3 !MARINOV98! RMCPDY+R1H=MCPD 1.0E14 0.0 0.0 !ALLARA !REACTION GIVING TOLUENE! !MFbenzyl=C5H5C2H2 3.2E15 0.0 42.9E3 !-modif-fbl! !MFC5H5C2H2=C5H5#+C2H2 2.0E13 0.0 33000 !HEYBERGER02-modif-fbl! !benzyl=C5H5#+C2H2 1.0E16 0.0 70.0E3 !-modif-fbl! !rev : 2.77E12 0.0 3636.0 !MFC5H5#+C2H2=>benzyl 1.0E12 0.0 7000.0 !fitted-modif-fbl! !***************************************************************************! !**********************************************************************************! !* MECHANISM FOR THE GAS PHASE OXIDATION OF BENZENE *! !* *! !* efficiency coefficients for O2, CO, CO2, H2O, AR, C6H6# *! !**********************************************************************************! !* PRIMARY MECHANISM OF THE OXIDATION OF BENZENE *! !**********************************************************************************! !REACTIONS OF BENZENE MOLECULES! !***Umimolecular inititiation! C6H5#+R1H(+M)=C6H6#(+M) 1.0E14 0.0 0.0 !! LOW /6.6E75 -16.3 7.0E3/ TROE /1.0 0.1 585 6113/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ AR/0.35/ C6H6#/3.0/ !***Bimolecular inititiation! C6H6#+O2=C6H5#+R3OOH 6.0E13 0.0 63.4E3 !! !***additions! C6H6#+R1H=C6H7# 3.2E13 0.0 3.2E3 !! C6H6#+B1O=C6H5O#+R1H 2.8E13 0.0 4.91E3 !! C6H6#+R2OH=C6H5OH#+R1H 1.3E13 0.0 10.6E3 !! C6H6#+R9C2H=C6H5#C2H+R1H 5.0E13 0.0 0.0 !! C6H6#+R10C2H3V=styrene+R1H 7.9E11 0.0 6.4E3 !! !***Metatheses! !*modif Zhenyu*! !C6H6#+R1H=C6H5#+H2 6.0E8 1.8 16.8E3 !! C6H6#+R1H=C6H5#+H2 1.22E8 2.031 15.88E3 !calcul CBS-QB3 Fournet C6H6#+B1O=C6H5#+R2OH 2.0E13 0.0 14.7E3 !! !*modif Zhenyu*! !C6H6#+R2OH=C6H5#+H2O 1.6E8 1.42 1.45E3 !! C6H6#+R2OH=C6H5#+H2O 1.36E4 2.7 0.6196E3 !as toluene+R2OH=C6H4CH3+H2O !*modif Zhenyu*! !C6H6#+R3OOH=C6H5#+H2O2 5.5E12 0.0 28.9E3 !! C6H6#+R3OOH=C6H5#+H2O2 9.2E12 0.0 28.81E3 !as toluene+R3OOH=C6H4CH3+H2O2 !*modif Zhenyu*! !C6H6#+R4CH3=C6H5#+CH4 2.0E12 0.0 15.0E3 !! C6H6#+R4CH3=C6H5#+CH4 2.07E0 3.861 13.3E3 !calcul CBS-QB3 Fournet C6H6#+R11C2H5=C6H5#+C2H6 6.3E11 0.0 15.0E3 !! C6H5#+C3H6Y=C6H6#+C3H5Y 7.94E13 0.0 11.94E3 !MF C6H6#+nC4H5=C6H5#+C4H6Z2 6.3E11 0.0 15.0E3 !estimated! C6H6#+iC4H5=C6H5#+C4H6Z2 6.3E11 0.0 20.0E3 !estimated! !REACTIONS OF C6H7# RADICALS! !***Isomerization! C6H7#=lC6H7 2.5E14 0.7 41.8E3 !C2H2+nC4H5 2.0E13 0.0 50.0E3 !estimated! !Breaking of a Csp3-Csp2 bond in an allylic radical as proposed by HEYBERGER02! !***Oxidation! C6H7#+O2=C6H6#+R3OOH 7.9E11 0.0 9.9E3 !estimated! !Oxidation of an allylic radical as proposed by HEYBERGER02! !combimations! C6H7#+R1H=C6H8# 1.0E14 0.0 0.0 !estimated! !***Disproportionnations! C6H7#+R1H=C6H6#+H2 3.3E12 0.0 0.0 !! C6H7#+R2OH=C6H6#+H2O 1.0E13 0.0 0.0 !estimated! C6H7#+R4CH3=C6H6#+CH4 3.0E12 -0.32 -0.1E3 !estimated! C6H7#+C6H7#=C6H6#+C6H8# 8.4E10 0.0 -0.3E3 !estimated! !analogy with the disproprotionnations ofC3H5Y proposed by TSANG91! !REACTIONS OF C6H5# RADICALS! !***Isomerization! C6H5#=lC6H5 5.0E13 0.0 72.5E3 !! !lC6H5 = ch///c/ch//ch/ch//ch(.)! lC6H5=>2C2H2+R9C2H 2.0E13 0.0 51.0E3 !estimated! !DH298 =44kcal/mol, Eadd=7 kcal/mol! lC6H5=lC6H4+R1H 2.0E12 0.0 41.0E3 !estimated! !lC6H4 = ch///c/ch//ch/c///ch , DH298 =38kcal/mol, Eadd=3 kcal/mol! !from BRAUN89 at 1500 K! !***Reactions with O2! !C6H5#+O2=C6H5O2 2.2E19 -2.5 0.0 !estimated! C6H5#+O2=>C6H5O2 1.86E13 -0.217 -0.711 ! da silva 2008 C6H5O2=>C6H5#+O2 6.36E19 -1.372 48.740 ! da silva 2008 C6H5O#+B1O=>C6H5O2 2.81E13 -0.197 -1.935 ! da silva 2008 C6H5O2=>C6H5O#+B1O 1.27E15 -0.246 38.536 ! da silva 2008 C6H5#+O2=C6H5O#+B1O 2.6E13 0.0 6.1E3 !! C6H5#+O2=OC6H4O+R1H 3.0E13 0.0 9.0E3 !! !as the addition of oxygen to alkyl radicals proposed by GLAUDE99! !***Additions! C6H5#+C2H2=C6H5#C2H+R1H 4.0E13 0.0 10.1E3 !! C6H5#+C6H6#=biphenyl+R1H 5.6E12 -0.074 7.5E3 !! !***Combinations! C6H5#+B1O=C5H5#+B2CO 1.0E14 0.0 0.0 !! C6H5#+R2OH=C6H5OH# 1.0E13 0.0 0.0 !calculated! !toluene=C6H5#+R4CH3 1.0E16 0.0 97.0E3 !! !calculation by KINGAS! C6H5#+R5CHO=C6H5CHO 5.0E12 0.0 0.0 !estimated! C6H5#+R10C2H3V=styrene 5.0E12 0.0 0.0 !estimated! C6H5#+R11C2H5=etC6H5 5.0E12 0.0 0.0 !estimated! C6H5#+R3OOH=C6H5O#+R2OH 5.0E12 0.0 0.0 !estimated! !C6H5C3H3 n'intervient qu'ici !C6H5#+C3H3=C6H5C3H3 3.0E12 0.0 0.0 !! C6H5#+C6H5#=biphenyl 3.8E31 -5.75 7.9E3 !! !***disproportionnations! C6H5#+R2OH=C6H5O#+R1H 5.0E13 0.0 0.0 !! C6H5#+C6H7#=C6H6#+C6H6# 1.0E12 0.0 0.0 !! !REACTIONS OF PHENYLPEROXY RADICALS! !***Decomposition by beta-scission! !mfC6H5O2=OC6H4O+R1H 2.0E13 0.0 30.0E3 !estimated! !C6H5O2=C5H4O#+R5CHO 2.0E13 0.0 30.0E3 !estimated! !see DA COSTA01! !MF C6H5O2+R3OOH=C6H5OOH+O2 2.0E11 0.00 -1300 C6H5OOH=C6H5O#+R2OH 1.5E16 0.00 43000 !REACTIONS OF PHENOXY RADICALS! !***CO elimination! C6H5O#=B2CO+C5H5# 2.5E11 0.0 43.8E3 !! !***Combinations! !--C6H5O#+R1H(+M)=C6H5OH#(+M) 2.5E14 0.0 0.0 !! C6H5O#+R1H(+M)=C6H5OH#(+M) 1.0E14 0.0 0.0 !estimated! LOW /1.0E94 -21.84 13.9E3/ !! TROE /0.043 304 60000 5896/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ AR/0.35/ C6H6#/3.0/ C6H5O#+R1H=C5H6#+B2CO 1.1E53 -10.7 41.4E3 !! C6H5O#+B1O=OC6H4OH 2.6E10 0.47 0.8E3 !! C6H5O#+B1O=OC6H4O+R1H 8.5E13 0.0 0.0 !! C6H5O#+B1O=C5H5#+CO2 1.0E13 0.0 0.0 !! !REACTIONS OF HYDROXYPHENOXY RADICALS! !***CO elimination! OC6H4OH=B2CO+C5H4OH# 7.4E11 0.0 43.8E3 !estimated! !as for phenoxy radicals! !REACTIONS OF CYCLOPENTADIENYL RADICALS! !***Isomerization! C5H5#=lC5H5 1.0E14 0.0 45.5E3 !! !lC5H5 = ch///c/ch//ch/ch2(.), DH298 =31kcal/mol! !MF car lC5H6 n'intervient qu'ici !lC5H5+R1H=lC5H6 1.0E14 0.0 0.0 !estimated! lC5H5=C3H3+C2H2 2.0E13 0.0 50.0E3 !estimated! !DH298 =43kcal/mol, Eadd=7 kcal/mol! !***Reactions with O2! C5H5#+O2=R5CHO+C4H4O 1.2E19 -2.48 11.0E3 !! !***Combinations! C5H6# = C5H5# + R1H 5.0E15 0.00 7.87E4 ! MF C5H5#+B1O=C5H4O#+R1H 5.8E13 -0.02 0.02E3 !! C5H5#+B1O=>2C2H2+R5CHO 3.2E13 -0.17 0.44E3 !! C5H5#+R2OH=>C4H6Z2+B2CO 4e14 0.0 4500 ! [PENGLOAN- RODA] C5H5#+R2OH=C5H5OH# 1.0E13 0.0 0.0 !calculated! C5H5#+R3OOH=C5H5O#+R2OH 3.0E12 0.0 0.0 !calculated! !calculation by KINGAS! C5H5#+C5H5#=>C10H10# 2.0E12 0.0 0.0 !estimated! C10H10#=>C5H5#+C5H5# 3.2E15 0.0 57.5E3 !calculated! !***disproportionnations! C5H5#+R3OOH=>C5H6#+O2 2.5E9 1.0 3.5E3 !estimated! !estimated as for allylic radicals (HEYBERGER02)/10! !REACTIONS OF CYCLOPENTADIONYL RADICALS! !***Decompositions by beta-scission! C5H5O#=>2C2H2+R5CHO 2.0E13 0.0 30.0E3 !estimated! C5H5O#=C5H4O#+R1H 2.0E13 0.0 30.0E3 !estimated! !see DA COSTA01! !***Combinations! C5H5O#+R1H=C5H5OH# 1.0E14 0.0 0.0 !estimated! !***no disproportionnations considered! !REACTIONS OF HYDROXYCYCLOPENTADIENYL RADICALS! C5H4OH#+O2=C5H4O#+R3OOH 1.0E13 0.0 5.0E3 !estimated! C5H4OH#+R1H=C5H5OH# 1.0E14 0.0 0.0 !estimated! C5H4OH#+B1O=CO2+C2H2+R10C2H3V 3.2E13 -0.17 0.44E3 !estimated! !C5H4OH#+R3OOH=>R2OH+CO2+R10C2H3V+C2H2 3.0E12 0.0 0.0 ! estimated! C5H4OH#+R3OOH=>R2OH+R2OH+C5H4O# 3.0E12 0.0 0.0 ! mf C5H4OH#+R3OOH=>C5H5OH#+O2 2.5E9 1.0 3.5E3 !estimated! !Reactions derived from those of cyclopentadienyl radicals! C5H4OH#+C6H5O#=C5H4O#+C6H5OH# 1.0E12 0.0 0.0 !estimated! !**********************************************************************************! !* !* SECONDARY MECHANISM OF THE OXIDATION OF BENZENE!!* !**********************************************************************************! !REACTIONS OF ORTHOBENZOQUINONE! OC6H4O=>C5H4O#+B2CO 1.0E12 0.0 40.0E3 !! OC6H4O+R1H=>2B2CO+C2H2+R10C2H3V 5.2E13 0.0 3.2E3 !estimated! !estimated as the addition of H-atoms to four tertiary C (HEYBERGER02)! OC6H4O+R1H=>H2+2B2CO+C2H2+R9C2H 1.6E6 2.5 9.8E3 !estimated! OC6H4O+R2OH=>H2O+2B2CO+C2H2+R9C2H 4.4E6 2.0 1.4E3 !estimated! !estimated as the metathesis of 4 tertiary vinylic H-atoms (HEYBERGER02)! !REACTIONS OF PHENOL AND DERIVED RADICALS! C6H5OH#=C5H6#+B2CO 1.0E12 0.0 61.2E3 !! C6H5OH#+O2=R3OOH+C6H5O# 1.0E13 0.0 38.9E3 !! C6H5OH#+B1O=OC6H4OH+R1H 1.6E13 0.0 3.4E3 !estimated! !as the addition of O-atoms to toluene (DACOSTA01)! C6H5OH#+R1H=C6H5O#+H2 1.2E14 0.0 12.4E3 !! C6H5OH#+B1O=C6H5O#+R2OH 1.3E13 0.0 2.9E3 !! C6H5OH#+R2OH=C6H5O#+H2O 1.4E8 1.4 -0.96E3 !! C6H5OH#+R3OOH=C6H5O#+H2O2 1.0E12 0.0 10.0E3 !! C6H5OH#+R4CH3=C6H5O#+CH4 1.8E11 0.0 7.7E3 !! C6H5OH#+C6H5#=C6H5O#+C6H6# 4.9E12 0.0 4.4E3 !! !C6H5OH#+C5H5#=C6H5O#+C5H6# 4.9E11 0.0 9.4E3 !estimated! !C6H5OH#+C3H5Y=C6H5O#+C3H6Y 4.9E11 0.0 9.4E3 !estimated! !C6H5OH#+iC4H5=C6H5O#+C4H6Z2 4.9E11 0.0 9.4E3 !estimated! C6H5OH#+C5H5#=C6H5O#+C5H6# 2.67e14 0.0 25.238e3 !mf C6H5OH#+C3H5Y=C6H5O#+C3H6Y 2.67e14 0.0 25.238e3 !mf C6H5OH#+iC4H5=C6H5O#+C4H6Z2 2.67e14 0.0 25.238e3 !mf !A/10 and 5 kcal/mol more than C6H5# because of the stabilization! C6H5OH#+R1H=C6H4OH#+H2 1.7E14 0.0 16.0E3 !! C6H5OH#+B1O=C6H4OH#+R2OH 2.0E13 0.0 14.7E3 !estimated! C6H5OH#+R2OH=C6H4OH#+H2O 1.4E13 0.0 4.6E3 !! C6H5OH#+R3OOH=C6H4OH#+H2O2 4.0E11 0.0 28.9E3 !estimated! C6H5OH#+R4CH3=C6H4OH#+CH4 2.0E12 0.0 15.0E3 !estimated! !as the H-abstractions from benzene! C6H4OH#+O2=OC6H4OH+B1O 2.1E13 0.0 6.1E3 !estimated! !as for phenyl radicals (FRANCK94)! C6H4OH#+R1H=C6H5OH# 1.0E14 0.0 0.0 !estimated! C6H4OH#+R4CH3=HOC6H4CH3 5.0E12 0.0 0.0 !mf !REACTIONS OF CYCLOPENTADIENE AND DERIVED RADICALS! C5H6#+O2=>C5H5#+R3OOH 1.4E12 0.0 31.6E3 !! !C5H6#+R1H=C5H7# 5.2E13 0.0 3.2E3 !estimated! !estimated as the addition of H-atoms to four tertiary C (HEYBERGER02)! C5H6#+B1O=>C5H5O#+R1H 8.9E12 -0.15 590.0 !! C5H6#+R1H=C5H5#+H2 2.8E13 0.0 2.0E3 !! C5H6#+B1O=C5H5#+R2OH 4.8E4 2.7 1.1E3 !! C5H6#+R2OH=C5H5#+H2O 3.1E6 2.0 0.0 !! C5H6#+R3OOH=C5H5#+H2O2 1.1E4 2.6 12.9E3 !! C5H6#+R4CH3=C5H5#+CH4 1.8E-1 4.0 0.0 !! C5H6#+C3H5Y=C5H5#+C3H6Y 1.6E12 0.0 15.1E3 !astoluene! C5H6#+nC4H5=C5H5#+C4H6Z2 1.6E12 0.0 11.1E3 !astoluene! C5H6#+iC4H5=C5H5#+C4H6Z2 1.6E12 0.0 15.1E3 !astoluene! !C5H6#+C3H5Y=C5H5#+C3H6Y 6.0E12 0.0 0.0 !estimated! !C5H6#+nC4H5=C5H5#+C4H6Z2 6.0E12 0.0 0.0 !estimated! !C5H6#+iC4H5=C5H5#+C4H6Z2 6.0E12 0.0 0.0 !! !C5H7#=>C2H2+C3H5Y 2.0E13 0.0 35.5E3 !estimated! !Breaking of a Csp3-Csp2 bond in an alkenyl radical as proposed by HEYBERGER02! !C5H7#+O2=C5H6#+R3OOH 7.9E11 0.0 5.0E3 !estimated! !oxidation of an alkylic radical! !REACTIONS OF CYCLOPENTADIONE AND DERIVED RADICALS! C5H4O#=>2C2H2+B2CO 5.7E32 -6.76 68.5E3 !! !C5H4O#=B2CO+C4H4 1.00e12 0.0 53000 ! roda PENGLOAN! C5H4O#+R1H=B2CO+nC4H5 2.6E13 0.0 3.2E3 !estimated! !estimated as the addition of H-atoms to two tertiary C (HEYBERGER02)! C5H4O#+B1O=C4H4+CO2 1.0E13 0.0 2.0E3 !! C5H4O#+R1H=C5H3O#+H2 8.13E7 2.031 15.88E3 !MF idem C6H6#+R1H=C6H5#+H2 C5H4O#+B1O=C5H3O#+R2OH 1.4E13 0.0 14.7E3 !! C5H4O#+R2OH=C5H3O#+H2O 1.1E8 1.42 1.4E3 !! C5H3O#=>C2H2+B2CO+R9C2H 2.0E13 0.0 51.0E3 !estimated! !estimated as the decomposition of lC6H5! C5H3O#+O2=>CO2+C2H2+R12CHCOZ 9.7E58 -13.47 38.2E3 !! C5H5OH#+R1H=C5H5O#+H2 4.0E13 0.0 6.1E3 !! C5H5OH#+B1O=C5H5O#+R2OH 1.0E13 0.0 4.6E3 !! C5H5OH#+R2OH=C5H5O#+H2O 1.0E13 0.0 1.7E3 !! !Estimated from the same reaction for CH3OH! C5H5OH#+R1H=C5H4OH#+H2 1.4E13 0.0 2.0E3 !estimated! C5H5OH#+B1O=C5H4OH#+R2OH 4.8E4 2.7 1.1E3 !estimated! C5H5OH#+R2OH=C5H4OH#+H2O 1.5E6 2.0 0.0E3 !estimated! !estimated from the same reaction for cyclopentadiene! !REACTIONS OF VINYLKETENE! !additions decomposition C4H4O+R1H=>R10C2H3V+CH2COZ 1.3E13 0.0 3.0E3 !estimated! C4H4O+R1H=>C2H4Z+R12CHCOZ 1.3E13 0.0 3.0E3 !estimated! C4H4O+R1H=>sC3H5+B2CO 1.3E13 0.0 1.5E3 !estimated! C4H4O+R2OH=>C2H3CHO+R5CHO 1.4E12 0.0 -1.0E3 !estimated! C4H4O+R2OH=>CO2+C3H5Y 1.4E12 0.0 -1.0E3 !estimated! C4H4O+B1O=>R13CH2CHO+R12CHCOZ 6.0E4 2.56 -1.1E3 !estimated! C4H4O+B1O=>2CH2COZ 6.0E4 2.56 -1.1E3 !estimated! !estimated as the addition of radicals to a double bond (HEYBERGER02)! !metatheses/decomposition C4H4O+R1H=>C2H2+R12CHCOZ+H2 8.2E5 2.5 12.3E3 !estimated! C4H4O+R1H=>C3H3+B2CO+H2 4.1E5 2.5 9.8E3 !estimated! C4H4O+R2OH=>C2H2+R12CHCOZ+H2O 2.2E6 2.0 2.8E3 !estimated! C4H4O+R2OH=>C3H3+B2CO+H2O 1.1E6 2.0 1.5E3 !estimated! C4H4O+B1O=>C2H2+R12CHCOZ+R2OH 1.2E11 0.7 8.7E3 !estimated! C4H4O+B1O=>C3H3+B2CO+R2OH 6.0E10 0.7 8.7E3 !estimated! !estimated as the metatheses of vinylic H-atoms (HEYBERGER02)! !**********************************************************************************! !* *! !* MECHANISM FOR THE GAS PHASE OXIDATION OF TOLUENE *! !* *! !* efficiency coefficients for O2, CO, CO2, H2O, N2, AR, HE, C6H6# and toluene*! !* *! !**********************************************************************************! !**********************************************************************************! !* *! !* PRIMARY MECHANISM OF THE OXIDATION OF TOLUENE *! !* *! !**********************************************************************************! !********************************! !*REACTIONS OF TOLUENE MOLECULES*! !********************************! !**UMIMOLECULAR INITITIATIONS toluene=benzyl+R1H 2.09E15 0.0 87.51E3 !! Zhenyu toluene=C6H5#+R4CH3 2.66E16 0.0 97.88E3 ! Zhenyu !**BIMOLECULAR INITITIATION toluene+O2=benzyl+R3OOH 1.8E12 0.0 39.7E3 !! !toluene+O2=benzyl+R3OOH 2.18e7 2.50 46045 !mf! !**ADDITIONS toluene+R1H=C6H6#+R4CH3 5.67E8 1.43 5.65E3 !Calcul CBS-QB3 Fournet Zhenyu toluene+B1O=OC6H4CH3+R1H 1.7E13 0.0 3.6E3 !! !toluene+R2OH=HOC6H4CH3+R1H 2.3E12 0.0 -0.36E3 !! toluene+R2OH=HOC6H4CH3+R1H 1.3E13 0.0 10.6E3 !as benzene! toluene+R2OH=C6H5OH#+R4CH3 7.83E2 2.884 3.2193E3 !Seta V Nakajima V Miyoshi JPCA 2006 Zhenyu !toluene+R2OH=C6H5OH#+R4CH3 1E5 2.58 1134.0 !Olive as benzene+OH !**METATHESES !**METATHESES WITH ABSTRACTION OF BENZYLIC H-ATOM toluene+R1H=benzyl+H2 2.92E6 2.372 5.81E3 !Calcul CBS-QB3 Fournet Zhenyu toluene+B1O=benzyl+R2OH 6.3E11 0.0 0.0 !! toluene+R2OH=benzyl+H2O 5.2E09 1.0 0.87E3 !! toluene+R3OOH=benzyl+H2O2 4.0E11 0.0 14.0E3 !! toluene+R4CH3=benzyl+CH4 3.91E0 3.76 6.98E3 !Calcul CBS-QB3 Fournet Zhenyu ! ajout MF toluene+R7CH3O=benzyl+CH3OH 2.12E+10 0.0 3000.0 !PITZ2001 toluene+R8CH3OO=benzyl+CH3OOH 1.02E+04 2.5 12339.3 !PITZ2001 !toluene+R5CHO=benzyl+HCHO 3.77E13 0.0 23.7874E3 !MEHL 09 Zhenyu benzyl+HCHO = toluene+R5CHO 1.26e8 1.9 18.183E3 benzyl+CH3CHO = toluene+R14CH3CO 1.26e8 1.9 18.183E3 toluene+R10C2H3V=benzyl+C2H4Z 4.0e12 0.0 8.0e3 !! toluene+C3H5Y=benzyl+C3H6Y 1.6E12 0.0 15.1E3 !! toluene+C3H3=benzyl+pC3H4 1.6E12 0.0 15.1E3 !! toluene+iC4H5=benzyl+C4H6Z2 1.6E12 0.0 15.1E3 !! toluene+nC4H5=benzyl+C4H6Z2 1.6E12 0.0 11.1E3 !! toluene+C5H5#=benzyl+C5H6# 1.6E11 0.0 15.1E3 !! !(a) :Rate constant taken equal to that of the H-abstraction with methyl radicals proposed ! !by COLKETT94 with A divided by 10 for cyclic radicals ! ! and with an activation energy 4 kcal/mol higher for resonnance stabilised radicals! !ajout MF toluene+C6H5O2=benzyl+C6H5OOH 1.02E+04 2.5 12339.3 !PITZ2001 toluene+C6H5#=benzyl+C6H6# 7.9E13 0.0 12.0E3 !! toluene+C6H5O#=benzyl+C6H5OH# 1.6E11 0.0 15.1E3 !! peut etre trop rapide toluene+C6H4CH3=benzyl+toluene 7.9E13 0.0 12.0E3 !! toluene+OC6H4CH3=benzyl+HOC6H4CH3 1.6E11 0.0 15.1E3 !! toluene+C6H5CH2OO=benzyl+C6H5CH2OOH 4.0E11 0.0 14.0E3 !! toluene+C6H5CH2O=benzyl+C6H5CH2OH 1.6E11 0.0 11.1E3 !! toluene+HOC6H4CH2=benzyl+HOC6H4CH3 1.6E11 0.0 15.1E3 !! !(b) :Rate constant taken equal to that of the H-abstraction with phenyl radicals proposed ! !by HECKMANN96! !(c) :Rate constant taken equal to that of the H-abstraction with HO2 radicals proposed ! !by BAULCH94! !**METATHESES WITH ABSTRACTION OF PHENYLIC H-ATOM! toluene+R1H=C6H4CH3+H2 1.22E08 2.031 15.88E3 !as C6H6#+R1H=C6H5#+H2 CBS-QB3 Fournet Zhenyu toluene+B1O=C6H4CH3+R2OH 2.0E13 0.0 14.7E3 !! toluene+R2OH=C6H4CH3+H2O 1.36E4 2.7 0.6196E3 !! in Sakai07 Zhenyu toluene+R3OOH=C6H4CH3+H2O2 9.2E12 0.0 28.81E3 !! in Sakai07 Zhenyu toluene+R4CH3=C6H4CH3+CH4 2.07E0 3.861 13.3E3 !as C6H6#+R4CH3=C6H5#+CH4 CBS-QB3 Fournet Zhenyu !******************************! !*REACTIONS OF BENZYL RADICALS*! !******************************! !**DECOMPOSITION BY BETA-SCISSION benzyl=>C5H5#+C2H2 6.0E13 0.0 70.0E3 !! benzyl=>C3H3+C4H4 2.0E14 0.0 83.6E3 !! !**REACTIONS WITH OXYGEN benzyl+O2=C6H5CH2OO 4.6E11 0.0 -377.0 !! benzyl+O2=C6H5CH2O+B1O 6.3E12 0.0 40.0E3 !! !**TERMINATION REACTIONS benzyl+B1O=C6H5#+HCHO 3.5E13 0.0 0.0 !! benzyl+B1O=C6H5CHO+R1H 1.0E14 0.0 0.0 !! !(e) : This rate constant is that proposed by divided by 4 !(LINSTEDT96?? has used 3.5E13)! benzyl+R8CH3OO=>C6H5CH2O+R7CH3O 5.0E12 0.0 0.0 benzyl+R17C2H5OO=>C6H5CH2O+R15C2H5O 5.0E12 0.0 0.0 benzyl+R2OH=C6H5CH2OH 2.0E13 0.0 0.0 !! !MFbenzyl+R3OOH=C6H5CH2OOH 5.0E12 0.0 0.0 !! benzyl+R3OOH=C6H5CH2OOH 8.21E4 2.20 -5.13E3 !MF! 2benzyl=bibenzyl 5.01E12 0.0 0.454E3 !! in Sakai07 Zhenyu etC6H5 = benzyl + R4CH3 6.1e15 0.0 75120 !! !*************************************! !*REACTIONS OF METHYL PHENYL RADICALS*! !*************************************! !**reactions with oxygen !mfC6H4CH3+O2=OC6H4CH3+B1O 2.6E13 0.0 6.1E3 !! !mfC6H4CH3+O2=OC6H4O+R4CH3 3.0E13 0.0 9.0E3 !! !(f) : Rate constant taken equal to that of the similar reaction in the case of phenyl! !radicals! !ajout mf C6H4CH3+O2=>OOC6H4CH3 3.72E13 -0.22 -711 !2008DAS/BOZ3566-3575 OOC6H4CH3=>C6H4CH3+O2 6.36E19 -1.372 48.74E3 !2008DAS/BOZ3566-3575 OOC6H4CH3=>OC6H4CH3+B1O 1.27E15 -0.25 3.85E4 !2008DAS/BOZ3566-3575 OOC6H4CH3=>OC6H4O+R4CH3 5.0E11 0.00 46400 ! !***termination reactions! C6H4CH3+R1H=toluene 1.0E14 0.0 0.0 !! !(g) : Rate constant taken equal to that of the recombination of H atoms with alkyl ! !radicals as proposed by Allara! C6H4CH3+B1O=OC6H4CH3 1.0E14 0.0 0.0 !! C6H4CH3+R2OH=HOC6H4CH3 1.0E13 0.0 0.0 !! C6H4CH3+R4CH3=C8H10# 1.2E06 1.96 -3.7E3 !! !(fbis) : Rate constant taken equal to that of the similar reaction in the case of phenyl! !radicals: Rao, skinner, 1989 J.P.C. (93,1864)! C6H4CH3+R3OOH=OC6H4CH3+R2OH 5.0E12 0.0 0.0 !! C6H4CH3 +R1H = benzyl + R1H 1.0E13 0.0 0.0 !! !*************************************! !*REACTIONS OF BENZYL PEROXY RADICALS*! !*************************************! !**isomerisation-decomposition reactions C6H5CH2OO=C6H5CHO+R2OH 3.4E9 1.0 37.5E3 !! !(h) : Rate constant of the isomerisation :! !A = ekbT/h x rpd x exp ((Dnirotx3.5)/R), Ea = 23 (4 membered transition ring)! !+ 14.5 (secondary allylic H-atom)! !**Combination reactions !MF C6H5CH2OO+R1H=C6H5CH2OOH 1.0E14 0.0 0.0E3 !! !**dispropotionnation reactions! C6H5CH2OO+R3OOH=C6H5CH2OOH+O2 2.0E11 0.0 -1.3E3 !! 2C6H5CH2OO=C6H5CH2OH+C6H5CHO+O2 1.4E10 0.0 -725.0 !! C6H5CH2OO+C6H5CH2OO=2C6H5CH2O+O2 6.3E10 0.0 -725.0 !! !(i) : Rate constant taken equal to that the disproportionnation of peroxyalkyl radicals ! !as proposed by Warth! ! ajout MF C6H5CH2OO+R1H=C6H5CH2O+R2OH 3.80E14 -0.19 1.89E3 ! C6H5CH2OO+R1H=C6H5CH2OOH 4.35e60 -15.92 11.40E3 ! C6H5CH2OO+R1H=benzyl+R3OOH 1.96E4 2.47 1.43E3 ! !*************************************! !*REACTIONS OF BENZYL ALCOXY RADICALS*! !*************************************! !**Decomposition by beta-scission ************ !C6H5CH2O=R1H+C6H5CHO 2.0E13 0.0 27.5E3 !! INHIBE !C6H5CH2O=C6H5#+HCHO 2.0E13 0.0 27.5E3 !! ACCELERE !DH = 23.59 kcal/mol! !(j) For these beta-scissions involving the breaking of a C-C or a C-H bond, A-factor ! !is an average value for beta-scissions [Heyberger] and activation energies have been! ! estimated from thermochemistry and to obtain the best results! C6H5CH2O=R1H+C6H5CHO 5.26E28 -5.081 22.25E3 !mf! C6H5CH2O=C6H6#+R5CHO 2.37E32 -6.095 28.81E3 !mf! C6H5CH2O=C6H5#+HCHO 7.21E33 -6.21 36.85E3 !mf! !C6H5CH2O=R1H+C6H5CHO 1.00e14 0.00 2.91e4 !mf! !C6H5CH2O=C6H5#+HCHO 1.46e20 -2.00 3.51e4 !mf! !***reactions with oxygen C6H5CH2O+O2=R3OOH+C6H5CHO 6.0E10 0.0 1.6E3 !! !(k) : Rate constant taken equal to that of the similar reaction in the case of ethoxy! !radicals as proposed by BAULCH92! !*******************************! !*REACTIONS OF CRESOXY RADICALS*! !*******************************! !**OC6H4CH3=HOC6H4CH2 2.9E9 1.0 3.2E3 !! !(h') : Rate constant of the isomerisation :! !A = ekbT/h x rpd x exp ((Dnirotx3.5)/R), Ea = 5.9 + 5 (5 membered transition ring)! !+ 7.3 (primary alkyllic H-atom by CH3O)! !OC6H4CH3=HOC6H4CH2 1.1E9 1.0 22.9E3 ! ! A x2/5 only for ortho isomere, Ea= 5.9(RSE)+17 (H allylique p by ROO. close bde) !**CO elimination with rearrangement !OC6H4CH3=>R1H+C6H6#+B2CO 7.5E11 0.0 43.8E3 !! OC6H4CH3=>R1H+C6H6#+B2CO 3.0E11 0.0 43.8E3 !! !OC6H4CH3=>R10C2H3V+C4H4+B2CO 3.0E11 0.0 43.8E3!! !OC6H4CH3=>C2H2+iC4H5+B2CO 3.0E11 0.0 43.8E3 !! OC6H4CH3=>C2H2+C4H4+R1H+B2CO 3.0E11 0.0 43.8E3 !! OC6H4CH3=>C3H3+aC3H4+B2CO 1.5E11 0.0 43.8E3 !! !**termination reactions! OC6H4CH3+R1H=HOC6H4CH3 1.0E14 0.0 0.0E3 !! !**********************************************************************************! !* *! !* SECONDARY MECHANISM OF THE OXIDATION OF TOLUENE *! !* *! !**********************************************************************************! !************************************************! !*REACTIONS OF BENZALDEHYDE AND DERIVED RADICALS*! !************************************************! ! Amorcage !C6H5CHO+O2=C6H5CO+R3OOH 2.0E13 0.0 38.9E3 !! C6H5CHO+O2=C6H5CO+R3OOH 7.0E11 0.0 39.5E3 !RODA RODA C6H5CHO = C6H5CO + R1H 3.98E15 0.0 83.74E3 !NIST GRELA86! ! Addition C6H5CHO+R1H=C6H6#+R5CHO 5.8E13 0.0 8.1E3 !! !(m) : Rate constant taken equal to that of the same reaction in the case of toluene! ! Metatheses C6H5CHO+R1H=C6H5CO+H2 4.0E13 0.0 3.2E3 !! !(n) : Rate constant estimated from the parameters proposed by WARNATZ84 for acetaldehyde! !with an activation energy 1 kcal/mol lower due to the resonnance stabilisation of the! ! obtained radical! C6H5CHO+B1O=C6H5CO+R2OH 6.0E12 0.0 1.8E3 !! C6H5CHO+R2OH=C6H5CO+H2O 7.8E12 0.0 0.0 !! C6H5CHO+R3OOH=C6H5CO+H2O2 3.0E12 0.0 11.0E3 !! C6H5CHO+R4CH3=C6H5CO+CH4 2.0E-6 5.6 2.5E3 !MF ! C6H5CHO+R11C2H5=C6H5CO+C2H6 1.3E12 0.0 7.5E3 !! !(o) : Rate constant estimated from the parameters proposed by BAULCH94 (HO2, CH3) and by ! !HOLHEIN70 (C2H5) for acetaldehyde with an activation energy 1 kcal/mol lower due to the ! !resonnance stabilisation of the obtained radical! C6H5CHO+C3H5Y=C6H5CO+C3H6Y 1.3E12 0.0 11.5E3 !! C6H5CHO+iC4H5=C6H5CO+C4H6Z2 1.3E12 0.0 11.5E3 !! C6H5CHO+nC4H5=C6H5CO+C4H6Z2 1.3E12 0.0 7.5E3 !! C6H5CHO+benzyl=toluene+C6H5CO 1.3E11 0.0 11.5E3 ! C6H5CHO+C6H5O#=C6H5CO+C6H5OH# 1.3E11 0.0 11.5E3 ! C6H5CHO+OC6H4CH3=C6H5CO+HOC6H4CH3 1.3E11 0.0 11.5E3 ! C6H5CHO+C5H5#=C6H5CO+C5H6# 1.3E11 0.0 11.5E3 ! !(p) :Rate constant taken equal to that of the H-abstraction with ethyl radicals ! ! with A divided by 10 for cyclic radicals and with an activation energy ! !4 kcal/mol higher for resonnance stabilised radicals! C6H5CHO+HOC6H4CH2=C6H5CO+HOC6H4CH3 1.3E11 0.0 11.5E3 ! C6H5CHO+C6H5#=C6H5CO+C6H6# 1.3E11 0.0 11.5E3 ! C6H5CO=C6H5#+B2CO 4E14 0.0 29.5e3 !! !Author(s): Solly, R.K.; Benson, S.W. !Title: Kinetics of the gas-phase unimolecular decomposition of the benzoyl radical !Journal: J. Am. Chem. Soc. !Volume: 93 !Page(s): 2127 !Year: 1971 !***********************************! !*REACTIONS OF BENZYL HYDROPEROXYDE*! !***********************************! !MFC6H5CH2OOH=C6H5CH2O+R2OH 1.5E16 0.0 42.0E3 !! !(r) : Rate constant taken equal to that the decomposition of hydroperoxide species ! ! proposed by Bounaceur ! !MFC6H5CH2OOH=C6H5CH2O+R2OH 2.03E47 -10.27 50.71E3 ! C6H5CH2OOH=C6H5CH2O+R2OH 3.29E13 0.42 39.89E3 !MF C6H5CH2OOH=C6H5CHO+H2O 7.45E8 1.19 46.04E3 !MF !******************************************! !*REACTIONS OF CRESOL AND DERIVED RADICALS*! !******************************************! ! amorcage HOC6H4CH3+O2=OC6H4CH3+R3OOH 1.0E13 0.0 38.9E3 !! ralenti !A=1E13 pour phenol! !(s) : Rate constant taken equal to that of the same reaction for phenol ! !HOC6H4CH3+O2=HOC6H4CH2+R3OOH 2.1E13 0.0 38.0E3 !! HOC6H4CH3+O2=HOC6H4CH2+R3OOH 2.1E12 0.0 38.6E3 !RODA ! ! addition HOC6H4CH3+R1H=C6H5OH#+R4CH3 5.8E13 0.0 8.1E3 !! !(t) : Rate constant taken equal to that of the same reaction for toluene ! !HOC6H4CH2+B1O=C6H4OH#+HCHO 8E13 0.0 0.0 ! metatheses HOC6H4CH3+R1H=OC6H4CH3+H2 1.2E14 0.0 12.4E3 !! HOC6H4CH3+B1O=OC6H4CH3+R2OH 1.3E13 0.0 2.9E3 !! HOC6H4CH3+R2OH=OC6H4CH3+H2O 1.4E8 1.4 -0.96E3 !! HOC6H4CH3+R3OOH=OC6H4CH3+H2O2 1.0E12 0.0 10.0E3 !! HOC6H4CH3+R4CH3=OC6H4CH3+CH4 1.8E11 0.0 7.7E3 !! HOC6H4CH3+C6H5#=OC6H4CH3+C6H6# 4.9E12 0.0 4.4E3 !! HOC6H4CH3+C5H5#=OC6H4CH3+C5H6# 4.9E11 0.0 9.4E3 !! HOC6H4CH3+C3H5Y=OC6H4CH3+C3H6Y 4.9E11 0.0 9.4E3 !! HOC6H4CH3+iC4H5=OC6H4CH3+C4H6Z2 4.9E11 0.0 9.4E3 !! HOC6H4CH3+C6H5O#=OC6H4CH3+C6H5OH# 4.9E11 0.0 9.4E3 !! HOC6H4CH3+R1H=HOC6H4CH2+H2 1.2E14 0.0 8.4E3 !! HOC6H4CH3+B1O=HOC6H4CH2+R2OH 6.3E11 0.0 0.0 !! HOC6H4CH3+R2OH=HOC6H4CH2+H2O 5.2E9 1.0 0.87E3 !! HOC6H4CH3+R3OOH=HOC6H4CH2+H2O2 4.0E11 0.0 14.0E3 !! HOC6H4CH3+R4CH3=HOC6H4CH2+CH4 1.6E12 0.0 11.1E3 !! HOC6H4CH3+C3H5Y=HOC6H4CH2+C3H6Y 1.6E12 0.0 15.1E3 !! HOC6H4CH3+C3H3=HOC6H4CH2+pC3H4 1.6E12 0.0 15.1E3 !! HOC6H4CH3+iC4H5=HOC6H4CH2+C4H6Z2 1.6E12 0.0 15.1E3 !! HOC6H4CH3+nC4H5=HOC6H4CH2+C4H6Z2 1.6E12 0.0 11.1E3 !! HOC6H4CH3+C5H5#=HOC6H4CH2+C5H6# 1.6E11 0.0 15.1E3 !! HOC6H4CH3+C6H5#=HOC6H4CH2+C6H6# 7.9E13 0.0 12.0E3 !! HOC6H4CH3+C6H5O#=HOC6H4CH2+C6H5OH# 1.6E11 0.0 15.1E3 !! HOC6H4CH3+C6H4CH3=HOC6H4CH2+toluene 7.9E13 0.0 12.0E3 !! HOC6H4CH3+OC6H4CH3=HOC6H4CH2+HOC6H4CH3 1.6E11 0.0 15.1E3 !! HOC6H4CH3+C6H5CH2OO=HOC6H4CH2+C6H5CH2OOH 4.0E11 0.0 14.0E3 !! HOC6H4CH3+C6H5CH2O=HOC6H4CH2+C6H5CH2OH 1.6E11 0.0 11.1E3 !! HOC6H4CH2+O2=HOC6H4CH2OO 4.6E11 0.0 -377.0 !! HOC6H4CH2+O2=HOC6H4CH2O+B1O 6.3E12 0.0 40.0E3 !! HOC6H4CH2+R3OOH=HOC6H4CH2O+R2OH 5.0E12 0.0 0.0 !! !(u) : Rate constant taken equal to that of the same reaction for benzyl radicals ! HOC6H4CH2+R1H=HOC6H4CH3 1.0E14 0.0 0.0 !! HOC6H4CH2+R4CH3=C6H5OH#+C2H4Z 5.0E12 0.0 0.0 !! HOC6H4CH2OO=C6H4OHCHO+R2OH 3.4E9 1.0 37.5E3 !! !(v) : Rate constant taken equal to that of the same reaction for benzyl peroxy radicals ! HOC6H4CH2O=R1H+C6H4OHCHO 2.0E13 0.0 27.5E3 !! HOC6H4CH2O=C6H4OH#+HCHO 2.0E13 0.0 27.5E3 !! HOC6H4CH2O+O2=R3OOH+C6H4OHCHO 6.0E10 0.0 1.6E3 !! !(w) : Rate constant taken equal to that of the same reaction for benzyl alcoxy radicals ! C6H4OHCHO+R1H=C6H4OHCO+H2 4.0E13 0.0 3.2E3 !! C6H4OHCHO+B1O=C6H4OHCO+R2OH 6.0E12 0.0 1.8E3 !! C6H4OHCHO+R2OH=C6H4OHCO+H2O 7.8E12 0.0 0.0 !! C6H4OHCHO+R3OOH=C6H4OHCO+H2O2 3.0E12 0.0 11.0E3 !! C6H4OHCHO+R4CH3=C6H4OHCO+CH4 2.0E-6 5.6 1.5E3 !! !(x) : Rate constant taken equal to that of the same reaction for benzaldehyde ! C6H4OHCO=C6H4OH#+B2CO 2.0E13 0.0 30.5E3 ! !(y) : Rate constant taken equal to that of the same reaction for C6H5CO radicals ! !************************************************! !*REACTIONS OF BENZYLALCOOL AND DERIVED RADICALS*! !************************************************! C6H5CH2OH+O2=R3OOH+C6H5CHOH 1.4E12 0.0 34.0E3 !RODA ! !C6H5CH2OH+O2=C6H5CH2O+R3OOH 2.0E14 0.0 41.4E3 !! C6H5CH2OH+R1H=C6H6#+R6CH2OH 5.8E13 0.0 8.1E3 !! C6H5CH2OH+R1H=C6H5CHOH+H2 8.0E13 0.0 6.4E3 !! C6H5CH2OH+B1O=C6H5CHOH+R2OH 4.2E11 0.0 -2.0E3 !! C6H5CH2OH+R2OH=C6H5CHOH+H2O 3.5E9 1.0 -1.13E3 !! C6H5CH2OH+R3OOH=C6H5CHOH+H2O2 2.7E11 0.0 12.0E3 !! C6H5CH2OH+R4CH3=C6H5CHOH+CH4 1.1E12 0.0 9.1E3 !! C6H5CH2OH+C3H5Y=C6H5CHOH+C3H6Y 1.1E12 0.0 13.1E3 !! C6H5CH2OH+iC4H5=C6H5CHOH+C4H6Z2 1.1E12 0.0 13.1E3 !! C6H5CH2OH+nC4H5=C6H5CHOH+C4H6Z2 1.112 0.0 13.1E3 !! C6H5CH2OH+C6H5#=C6H5CHOH+C6H6# 5.2E13 0.0 10.0E3 !! C6H5CH2OH+C6H4CH3=C6H5CHOH+toluene 5.2E13 0.0 10.0E3 !! C6H5CH2OH+C6H5O#=C6H5CHOH+C6H5OH# 1.1E11 0.0 13.1E3 !! C6H5CH2OH+benzyl=C6H5CHOH+toluene 1.1E11 0.0 13.1E3 !! C6H5CH2OH+OC6H4CH3=C6H5CHOH+HOC6H4CH3 1.1E11 0.0 13.1E3 !! C6H5CH2OH+HOC6H4CH2=C6H5CHOH+HOC6H4CH3 1.1E11 0.0 13.1E3 !! C6H5CH2OH+C5H5#=C6H5CHOH+C5H6# 1.1E11 0.0 13.1E3 !! !t': estimated as toluene with A x(2/3) to take into account the number of abstractable ! !H atoms and Ea -2 kcal/mol due to the OH substitution! C6H5CHOH=C6H5CHO+R1H 2.0E13 0. 36.373E3 !MF DHr=36.79 correlation baptiste E=0.6*DHr+14.3 !R15C2H5O=CH3CHO+R1H 2.0E14 0. 23.3E3 !(243,-243)! !************************************************! !*REACTIONS OF ETHYLBENZENE AND DERIVED RADICALS*! !************************************************! !** Amorçages monomoléculaires etC6H5 = R1H + C8H9# 4.3E14 0.0 83.6E3 !! !** Amorçages bimoléculaires etC6H5+O2=C8H9#+R3OOH 1.4E12 0.0 34.0E3 !! etC6H5+O2=C8H9#-1+R3OOH 1.2E13 0.0 49.0E3 !! !** Additions ipso etC6H5+R1H=C6H6#+R11C2H5 5.8E13 0.0 8.1E3 !! !** Metatheses etC6H5+R1H=C8H9#+H2 8.0E13 0.0 6.4E3 !! etC6H5+B1O=C8H9#+R2OH 4.2E11 0.0 -2.0 !! etC6H5+R2OH=C8H9#+H2O 3.5E9 1.0 -1.13E3 !! etC6H5+R3OOH=C8H9#+H2O2 2.7E11 0.0 12.0E3 !! etC6H5+R4CH3=C8H9#+CH4 1.1E12 0.0 9.1E3 !! etC6H5+C3H5Y=C8H9#+C3H6Y 1.1E12 0.0 13.1E3 !! etC6H5+iC4H5=C8H9#+C4H6Z2 1.1E12 0.0 13.1E3 !! etC6H5+nC4H5=C8H9#+C4H6Z2 1.1E12 0.0 13.1E3 !! etC6H5+C6H5O#=C8H9#+C6H5OH# 1.1E11 0.0 13.1E3 !! etC6H5+benzyl=C8H9#+toluene 1.1E11 0.0 13.1E3 !! etC6H5+OC6H4CH3=C8H9#+HOC6H4CH3 1.1E11 0.0 13.1E3 !! etC6H5+HOC6H4CH2=C8H9#+HOC6H4CH3 1.1E11 0.0 13.1E3 !! etC6H5+C5H5#=C8H9#+C5H6# 1.1E11 0.0 13.1E3 !! !t": estimated as toluene with A x(2/3) to take into account the number of abstractable ! !H atoms and Ea -2 kcal/mol due secondary H atoms instead of primary! etC6H5+R1H=C8H9#-1+H2 7.2E8 1.5 6.79E3 !MF correlation Dean-Bozzelli 2000 etC6H5+B1O=C8H9#-1+R2OH 5.1E8 1.5 5.05E3 !MF correlation Dean-Bozzelli 2000 etC6H5+R2OH=C8H9#-1+H2O 3.6E6 2.0 4.82E2 !MF correlation Dean-Bozzelli 2000 etC6H5+R3OOH=C8H9#-1+H2O2 4.2E4 2.69 1.85E4 !MF correlation Dean-Bozzelli 2000 etC6H5+R4CH3=C8H9#-1+CH4 2.43E6 1.87 1.03E4 !MF correlation Dean-Bozzelli 2000 !mfetC6H5+C6H5#=C6H6#+C8H9# 5.27E13 0.0 12.0E3 !ajout MF as 2/3 toluene ! etC6H5+C6H5#=C6H6#+C8H9# 5.27E13 0.0 9.0E3 !test mf etC6H5+C6H5#=C6H6#+C8H9#-1 5.85E10 0.0 3.83E3 !ajout MF as C5H12/4 ! Ajout ipso MF etC6H5+B1O=C6H5O#+R11C2H5 1.7E13 0.0 3.6E3 !MF as toluene !! etC6H5+R2OH=C6H5OH#+R11C2H5 1.3E13 0.0 10.6E3 !MF as toluene as benzene !etC6H5+R4CH3=toluene+R11C2H5 1.2E12 0.0 1.59E4 !MF as benzene etC6H5+R4CH3=toluene+R11C2H5 1.2E12 0.0 1.24E4 ! MF as benzene-kcal !** Decompositions C8H9#-1=C2H4Z+C6H5# 2.0E13 0.0 35.5E3 !MF correlation exgas C8H9# =R1H+styrene 3.1e13 0.0 50670 ! C8H9#-1=R1H+styrene 4.0E13 0.0 33.58E3 !MF !** Reactions of derived radicals C8H9#+O2=R3OOH+styrene 6.90E11 0.0 15.2E3 !! !C8H9#+R3OOH=R2OH+R4CH3+C6H5CHO 3.27E12 0.0 0.0 !MF as but-3-en-1-oxy !C8H9#+R3OOH=R2OH+R1H+C6H5COCH3 7.80E10 0.0 0.0 !MF as but-3-en-1-oxy !C8H9#+R3OOH=>R2OH+C6H5#+CH3CHO 2.54E11 0.0 0.0 !MF as but-3-en-1-oxy C8H9#+R3OOH=C8H9#OOH 3.60E12 0.0 0.0 !MF KINGAS C8H9#OOH=H2O+C6H5COCH3 1.28E07 2.25 44950 !MF C8H9#OOH=R2OH+C8H9#O 5.00E15 0.0 42500 !MF C8H9#O=R4CH3+C6H5CHO 2.69E13 0.0 12117 !MF as but-3-en-1-oxy C8H9#O=R1H+C6H5COCH3 9.77E12 0.0 17256 !MF as but-3-en-1-oxy C8H9#O=C6H5#+CH3CHO 1.74E14 0.0 20458 !MF as but-3-en-1-oxy C8H9#-1+O2=R3OOH+styrene 2.60E11 0.0 2.5E3 C8H9#-1+R3OOH=R2OH+HCHO+benzyl 5.00E12 0.0 0.0 !! !*******************************************! !*REACTIONS OF STYRENE AND DERIVED RADICALS*! !*******************************************! styrene+O2=R3OOH+C6H5C2H2 2.0E13 0.0 57.9E3 !! !C4H6Z2+O2=iC4H5+R3OOH 4.0E13 0.0 57.9E3 !! !styrene+B1O=C6H5#+R13CH2CHO 3.0E08 1.45 0.9E3 !! styrene+R2OH=benzyl+HCHO 1.4E12 0.0 -0.9E3 ! !C4H6Z2+B1O=C3H5Y+R1H+B2CO 6.0E08 1.45 0.9E3 !! !C4H6Z2+R2OH=C3H5Y+HCHO 2.8E12 0.0 -0.9E3 !! !C4H6Z2+R2OH=CH3CHO+R10C2H3V 5.6E12 0.0 -0.9E3 !! styrene+B1O=C6H5CH2CHO 1.5E08 1.45 0.9E3 !as butadiene / 2 /2! styrene+B1O=C6H5COCH3 1.5E08 1.45 0.9E3 ! as butadiene / 2 /2! styrene+R3OOH=>C6H5CH2CHO+R2OH 1.0E12 0.0 14200 styrene+R3OOH=>C6H5COCH3+R2OH 1.0E12 0.0 14200. styrene+R1H=C6H5C2H2+H2 3.3E5 2.53 9.2E3 !MF! styrene+R2OH=C6H5C2H2+H2O 1.5E6 2.0 0.4E3 !! styrene+R4CH3=C6H5C2H2+CH4 3.5E13 0.0 15.5E3 ! !C4H6Z2+R1H=iC4H5+H2 6.6E5 2.53 9.2E3 !! !C4H6Z2+R2OH=iC4H5+H2O 3.1E6 2.0 0.4E3 !! !C4H6Z2+R4CH3=iC4H5+CH4 7.0E13 0.0 15.5E3 !! C6H5C2H2+O2=C6H5CO+HCHO 4.5E16 -1.39 1.0E3 !! ** !*Addition Zhenyu*! C6H5C2H2+R1H=C6H5#C2H+H2 1.0E13 0.0 0.0 !in Slavinskaya09, R.P. Lindstedt, L.Q. Maurice, Comb. Sci. and Tech. 120 (1996) 119-167. C6H5C2H2+R2OH=C6H5#C2H+H2O 1.0E13 0.0 0.0 !in Slavinskaya09, R.P. Lindstedt, L.Q. Maurice, Comb. Sci. and Tech. 120 (1996) 119-167. ! ajout d'un amorcage Roda C6H5#C2H => C6H5# + R9C2H 2.2e16 0.0 98.0e3 ! MF as toluene !********************************************! !*REACTIONS OF C5H5CCH AND DERIVED RADICALS *! !********************************************! !*Addition Zhenyu*! !C5H5CCH=C5H5#+R9C2H 4.2E15 0.0 125.0E3 !! pC3H4=R9C2H+R4CH3 !C5H5CCH+R1H=C5H5#+C2H2 2.0E10 0.0 0.0 !Lindstedt96 !C5H5CCH+R1H=C3H3+C4H4 6.0E10 0.0 0.0 !Lindstedt96 !C5H5CCH+R2OH=C5H5#+CH2COZ 4.3E11 0.0 -0.8E3 !!pC3H4+R2OH=CH2COZ+R4CH3 !C5H4CCH2=C5H5CCH 2.5E12 0.0 59.0E3 !!aC3H4=pC3H4 !C5H4CCH2+R1H=C5H5CCH+R1H 8.5E12 0.0 2.0E3 !!aC3H4+R1H(+M)=tC3H5(+M) !C5H4CCH2+R2OH=C5H5#+CH2COZ 2.0E12 0.0 -0.2E3 !!aC3H4+R2OH=CH2COZ+R4CH3 !********************************************! !*REACTIONS OF BIBENZYL AND DERIVED RADICALS*! !********************************************! bibenzyl=C14H13#+R1H 1.0E16 0.0 83.66E3 !! in Sakai07 Zhenyu bibenzyl+O2=C14H13#+R3OOH 2.8E12 0.0 35.0E3 !! bibenzyl+R2OH=C14H13#+H2O 7.0E9 1.0 -1.13E3 !! bibenzyl+R3OOH=C14H13#+H2O2 5.4E11 0.0 12.0E3 !! bibenzyl+R4CH3=C14H13#+CH4 2.2E12 0.0 9.1E3 !! bibenzyl+C6H5O#=C14H13#+C6H5OH# 2.2E12 0.0 13.1e3 !! bibenzyl+benzyl=C14H13#+toluene 2.2E12 0.0 9.1E3 !! in Sakai07 Zhenyu bibenzyl+C3H5Y=C14H13#+C3H6Y 2.2E12 0.0 13.1E3 !! !t"': estimated as toluene with A x(4/3) to take into account the number of abstractable ! !H atoms and Ea -2 kcal/mol due secondary H atoms instead of primary! !Ajout ipso MF bibenzyl+R1H=C6H6#+C8H9#-1 5.67E8 1.43 5.65E3 !Calcul CBS-QB3 Fournet as toluene bibenzyl+R2OH=C6H5OH#+C8H9#-1 7.83E2 2.884 3.2193E3 !Seta V Nakajima V Miyoshi JPCA 2006 C14H13#=stilbene+R1H 7.94E15 0.0 51.864E3 !! in Sakai07 Zhenyu C14H13#+O2= stilbene+R3OOH 1.6E12 0.00 15200 !as allylique C14H13#+R3OOH=>R2OH+C6H5CHO+benzyl 8.21E4 2.20 -5.13E3 ! as benzyl !********************************************! !*REACTIONS OF STILBENE *! !********************************************! !Ajout Ipso MF stilbene+R1H=>C6H6#+C2H2+C6H5# 5.67E8 1.43 5.65E3 !Calcul CBS-QB3 Fournet as toluene stilbene+R2OH=C6H5OH#+C6H5C2H2 7.83E2 2.884 3.2193E3 !Seta V Nakajima V Miyoshi JPCA 2006 ! ajout MF stilbene+R2OH=C6H5CHO+benzyl 1.0E13 0.0 5.94E3 ! as C2H4 !********************************************! !*REACTIONS OF C6H5OCH2C6H5 *! !********************************************! !Ajout Ipso MF C6H5OCH2C6H5+R1H=C6H5CH2O+C6H6# 8.51E12 0.0 5813 ! 1990MAN/LOU4127-4134 C6H5CH2O+toluene=C6H5OCH2C6H5+R4CH3 7.8E2 2.884 3220 ! ajout MF C6H5O#+benzyl=C6H5OCH2C6H5 1.0E11 0.0 0.00 ! ajout MF C6H5OCH2C6H5+R2OH=>C6H5#+C6H5CHO+H2O 3.5E09 1.0 0.87E3 ! 2/3 as toluene C6H5OCH2C6H5+R1H=>C6H5#+C6H5CHO+H2 1.95E6 2.372 5.81E3 ! 2/3 as toluene C6H5OCH2C6H5+B1O=>C6H5#+C6H5CHO+R2OH 4.2E11 0.0 0.0 ! 2/3 as toluene !********************************************! !*REACTIONS OF TolOCH2C6H5 *! !********************************************! !Ajout Ipso MF TolOCH2C6H5+R1H=toluene+C6H5CH2O 8.51E12 0.0 5813 ! 1990MAN/LOU4127-4134 ! ajout MF OC6H4CH3+benzyl=TolOCH2C6H5 1.0E11 0.0 0.00 ! C6H4CH3+C6H5CH2O=TolOCH2C6H5 1.0E11 0.0 0.00 ! ! ajout MF TolOCH2C6H5+R2OH=>C6H4CH3+C6H5CHO+H2O 8.75E09 1.0 0.87E3 ! 5/3 as toluene TolOCH2C6H5+R1H=>C6H4CH3+C6H5CHO+H2 4.875E6 2.372 5.81E3 ! 5/3 as toluene TolOCH2C6H5+B1O=>C6H4CH3+C6H5CHO+R2OH 10.5E11 0.0 0.0 ! 5/3 as toluene !********************************************! !*REACTIONS OF PhenolCH2bz *! !********************************************! !Ajout Ipso MF negligeable !C6H5OH#+benzyl=PhenolCH2bz+R1H 1.0E12 0.0 0.00 ! !HOC6H4CH2+C6H6#=PhenolCH2bz+R1H 1.0E12 0.0 0.00 ! ! ajout MF C6H4OH#+benzyl=PhenolCH2bz 1.0E13 0.0 0.00 ! HOC6H4CH2+C6H5#=PhenolCH2bz 1.0E13 0.0 0.00 ! ! ajout MF PhenolCH2bz+R1H=>C6H5O#+C4H2+pC3H4+H2 2.92E6 2.372 5.81E3 !AS TOLUENE PhenolCH2bz+B1O=>C6H5O#+C4H2+pC3H4+R2OH 6.3E11 0.0 0.0 !AS TOLUENE PhenolCH2bz+R2OH=>C6H5O#+C4H2+pC3H4+H2O 5.2E09 1.0 0.87E3 !AS TOLUENE !********************************************! !*REACTIONS OF PhenolC2H4bz *! !********************************************! !Ajout Ipso MF ! negligeable C6H5OH#+C8H9#-1=PhenolC2H4bz+R1H bibenzyl+R2OH=PhenolC2H4bz+R1H 1.7E13 0.0 10600 ! as benzene + OH x10/6 ! ajout MF C6H4OH#+C8H9#-1=PhenolC2H4bz 1.0E11 0.0 0.00 ! HOC6H4CH2+benzyl=PhenolC2H4bz 1.0E11 0.0 0.00 ! ! ajout MF PhenolC2H4bz+R2OH=>styrene+C6H5O#+H2O 8.75E09 1.0 0.87E3 ! 5/3 as toluene PhenolC2H4bz+R1H=>styrene+C6H5O#+H2 4.875E6 2.372 5.81E3 ! 5/3 as toluene PhenolC2H4bz+B1O=>styrene+C6H5O#+R2OH 10.5E11 0.0 0.0 ! 5/3 as toluene !********************************************! !*REACTIONS OF Benzaldtol *! !********************************************! !Ajout Ipso MF negligeable !C6H5CO+HOC6H4CH3=Benzaldtol+R1H ! ajout MF C6H5CO+OC6H4CH3=Benzaldtol 3.0E12 0.0 0.00 ! ! ajout MF Benzaldtol+R2OH=>C6H5CHO+C6H5CO+H2O 5.2E09 1.0 0.87E3 !AS TOLUENE Benzaldtol+R1H=>C6H5CHO+C6H5CO+H2 2.92E6 2.372 5.81E3 !AS TOLUENE Benzaldtol+B1O=>C6H5CHO+C6H5CO+R2OH 6.3E11 0.0 0.0 !AS TOLUENE !********************************************! !*REACTIONS OF HOC6H4CHO. *! !********************************************! ! ajout MF HOC6H4CH2+O2=HOC6H4CHO+R2OH 6.3E12 0.00 40000 ! AS BENZYL+O2 HOC6H4CH2+R3OOH=>HOC6H4CHO+R2OH+R1H 8.21e4 2.20 -5130 ! AS BENZYL+HO2 ! ajout MF HOC6H4CHO+R2OH=>B2CO+C6H5O#+H2O 3.5E09 1.0 0.87E3 !AS PHENOL DUP HOC6H4CHO+R1H=>B2CO+C6H5O#+H2 1.95E6 2.372 5.81E3 !AS PHENOL DUP HOC6H4CHO+B1O=>B2CO+C6H5O#+R2OH 4.2E11 0.0 0.0 !AS PHENOL DUP HOC6H4CHO+R2OH=>B2CO+C6H5O#+H2O 7.8E12 0.0 0.0 !AS C6H5CHO DUP HOC6H4CHO+R1H=>B2CO+C6H5O#+H2 4.0E13 0.0 3.2E3 !AS C6H5CHO DUP HOC6H4CHO+B1O=>B2CO+C6H5O#+R2OH 6.0E12 0.0 1.8E3 !AS C6H5CHO DUP !********************************************! !*REACTIONS OF C6H5C4H7 *! !********************************************! benzyl+C3H5Y=C6H5C4H7 5.0E12 0.00 0.00 ! ajout MF C6H5C4H7+R2OH=>benzyl+pC3H4+H2O 5.2E09 1.0 0.87E3 !AS 2/3TOLUENE wrong products but Y rad DUP C6H5C4H7+R1H=>benzyl+pC3H4+H2 2.92E6 2.372 5.81E3 !AS 2/3TOLUENE wrong products but Y rad DUP C6H5C4H7+B1O=>benzyl+pC3H4+R2OH 6.3E11 0.0 0.0 !AS 2/3TOLUENE wrong products but Y rad DUP C6H5C4H7+R2OH=>benzyl+pC3H4+H2O 3E6 2.0 -1520 !AS 2Hs allyl wrong products but Y rad DUP C6H5C4H7+R1H=>benzyl+pC3H4+H2 5.4E4 2.5 -1900 !AS 2Hs allyl wrong products but Y rad DUP C6H5C4H7+B1O=>benzyl+pC3H4+R2OH 8.8E10 0.7 3250 !AS 2Hs allyl wrong products but Y rad DUP !*****************************! !* REACTIONS OF Benzofuran *! !*****************************! C6H5O#+C2H2=>benzofuran+R1H 1.2E10 0.0 0.46E3 !TEST MF/10 analog oh+c2h2 base nist! !mfbenzofuran+R1H=C6H5O#+C2H2 5.67E8 1.43 5.65E3 C8H8O#+R1H=C6H5O#+C2H4Z 5.67E8 1.43 5.65E3 !as toluene+H R1H+C8H7O#=C8H8O# 1.0E14 0.0 0.0E3 C8H8O#+R1H=C8H7O#+H2 9.6E6 2.0 5000 !AS ETHYLBZ C8H8O#+B1O=C8H7O#+R2OH 1.6E13 0.0 5200 !AS ETHYLBZ C8H8O#+R2OH=C8H7O#+H2O 2.6E6 2.0 -770 !AS ETHYLBZ C8H8O#+R4CH3=C8H7O#+CH4 2.0E11 0.0 9600 !AS ETHYLBZ C8H8O#+R1H=C8H7O#-1+H2 8.0E13 0.0 6.4E3 !AS ETHYLBZ C8H8O#+B1O=C8H7O#-1+R2OH 4.2E11 0.0 -2.0 !AS ETHYLBZ C8H8O#+R2OH=C8H7O#-1+H2O 3.5E9 1.0 -1.13E3 !AS ETHYLBZ C8H8O#+R4CH3=C8H7O#-1+CH4 1.1E12 0.0 9.1E3 !AS ETHYLBZ C8H7O#=benzofuran+R1H 3.30E10 0.885 35.77E3 ! as indanyl=indene+H R1H+C8H7O#-1=C8H8O# 1.0E14 0.0 0.0E3 C8H7O#-1=benzofuran+R1H 1.21E11 0.985 42.2E3 ! as indanyl=indene+H C8H7O#+O2=benzofuran+R3OOH 1.58E12 0.0 5.0E3 ! as indanyl C8H7O#-1+O2=benzofuran+R3OOH 1.58E12 0.0 15.2E3 ! as indanyl benzofuran+R2OH=>C6H4CH3+CO2 1.37E12 0.0 -1.04E3 !Touchard (add on double bond)! benzofuran+R2OH=>C6H5CO+HCHO 1.37E12 0.0 -1.04E3 benzofuran+B1O=>C6H5CO+B2CO+R1H 6.00E4 2.56 -1.13E3 !******************************************************! !* Reactions of naphthalene *! !******************************************************! 2C5H5#=naphthalene+H2 4.3E36 -6.3 22.835E3 ! A.M. Dean, J. Phys. Chem. 94 (1990) 1432-1439. C6H5#+iC4H3=naphthalene 3.18E23 -3.2 2.13E3 ! H.Y. Zhang, J.T. McKinnon, CST 107 (1995) 261-300. C6H5#+C4H4=naphthalene+R1H 3.3E33 -5.7 12.75E3 ! J. Appel, H. Bockhorn, M. Frenklach, Combust. Flame 121 (2000) 122-136. benzyl+C3H3=>naphthalene+R1H+R1H 6.0E11 0.0 0.0 ! M.B. Colket, D.J. Seery, Proc. Combust. Inst. 25 (1994) 883-891. C6H5C2H2+C2H2=naphthalene+R1H 1.6E16 -1.33 3.3E3 ! J. Appel, H. Bockhorn, M. Frenklach, Combust. Flame 121 (2000) 122-136. naphthalene+O2=R3OOH+naphthyl 8.0E13 0.0 63.4E3 !like benzene A*8/6! naphthalene+B1O=>indenyl+B2CO+R1H 2.7E13 0.0 3.6E3 !like benzene A*8/6! naphthalene+R1H=naphthyl+H2 8.0E8 1.8 16.8E3 !like benzene A*8/6! naphthalene+B1O=naphthyl+R2OH 2.7E13 0.0 14.7E3 !like benzene A*8/6! naphthalene+R2OH=naphthyl+H2O 2.1E8 1.42 1.45E3 !like benzene A*8/6! naphthalene+R3OOH=naphthyl+H2O2 7.3E12 0.0 28.9E3 !like benzene A*8/6! naphthalene+R4CH3=naphthyl+CH4 2.7E12 0.0 15.0E3 !like benzene A*8/6! naphthyl+R1H=naphthalene 1.0E14 0.0 0.0 !as n-buthylbenzene naphthyl+O2=>indenyl+B2CO+B1O 2.6E13 0.0 6.1E3 !as n-buthylbenzene naphthyl+B1O=>indenyl+B2CO 1.0E14 0.0 0.0 !as n-buthylbenzene naphthyl+R3OOH=>indenyl+B2CO+R2OH 5.0E12 0.0 0.0 !as n-buthylbenzene naphthyl+R2OH=>indenyl+B2CO+R1H 1.0E13 0.0 0.0 !as n-buthylbenzene indenyl+C5H5#=>phenanthrene+2R1H 4.3E12 0.0 4.89E3 !in Slavinskaya09 A/10 !**************************************************! !* Reactions of indene and derived radicals *! ! Indene C6H4#/CH2/CH//CH/ *! ! Indenyl C6H4#/CH/CH//CH/ *! ! ph#C3H2 C6H5#/CH(.)/C///CH *! !**************************************************! indene+R2OH=>C2H4Z+C6H5CO 1.37E12 0.0 -1.04E3 !Slavinskaya indene+R2OH=>R10C2H3V+B2CO+C6H6# 1.37E12 0.0 -1.04E3 !Est. indene+O2=R3OOH+indenyl 1.4E12 0.0 31.03E3 ! as n-buthylbenzene mais E = DH de reaction indene+B1O=indenyl+R2OH 1.76E11 0.7 3.25E3 ! A-I-21 secondary A*2 indene+R1H=indenyl+H2 1.08E5 2.5 -1.9E3 ! A-I-21 secondary A*2 indene+R2OH=indenyl+H2O 6.0E6 2.0 -1.52E3 ! A-I-21 secondary A*2 indene+R4CH3=indenyl+CH4 2.0E11 0.0 7.3E3 ! A-I-21 secondary A*2 indene+R3OOH=H2O2+indenyl 1.28E4 2.6 12.4E3 ! A-I-21 secondary A*2 !indene+R1H=ph#C3H4Y 5.8E13 0.0 8.1E3 !ipso-addition !indene+R1H=ph#C3H4-1 5.8E13 0.0 8.1E3 !ipso-addition indene+R1H=>C2H2+benzyl 1.16E14 0.0 8.1E3 !mf 2x ipso-addition indenyl=>C5H5#+C4H2 5.0E13 0.0 75.0E3 !Slavinskaya09 5.0E13 0.0 37.5E3 indenyl+R1H=indene 1.0E14 0.0 0.0 !as n-buthylbenzene C6H5#+C3H3=indene 6.46E12 0.0 0.0 !Slavinskaya09 indenyl+R3OOH=>C6H6#+B2CO+R9C2H+R2OH 3.0E12 0.0 0.0 ! Est.!similar to C5H5#+HO2 indenyl+R3OOH=>C6H5#C2H+R5CHO+R2OH 3.0E12 0.0 0.0 ! Est.!similar to C5H5#+HO2 indenyl+B1O=>C6H6#+B2CO+R9C2H 5.8E13 -0.02 0.02E3 !Est. C5H5#+B1O=C5H4O#+R1H indenyl+B1O=>C6H5#C2H+R5CHO 5.8E13 -0.02 0.02E3 !Est. C5H5#+B1O=C5H4O#+R1H indenyl+R2OH=>styrene+B2CO 4.0E14 0.0 4.5E3 !Est. C5H5#+OH=C4H6Z2+CO !C9H7O#=C9H6O#+R1H 2.0E13 0.0 27.5E3 ! Est.like ph#CH2O !C9H7O#=>C6H6#+B2CO+R9C2H 2.8E13 0.0 17.1E3 ! Est.CH3CO=CH3+CO !C9H7O#=C6H5#C2H+R5CHO 2.8E13 0.0 17.1E3 ! Est.CH3CO=CH3+CO !***************************** !* REACTIONS OF CUMENE !! !***************************** !**Unimolecular initiation C8H9#+R4CH3=cumene 1E12 0.0 0.0 !A optimisé par MF C6H5#+iC3H7=cumene 1E12 0.0 0.0 !A optimisé par MF !**Bimolecular initiation cumene+O2=>CH3styre+R1H+R3OOH 1.4E12 0.0 33.62E3 !estimated (Thergas)! cumene+O2=C9H11#-1+R3OOH 2.4E13 0.0 52.3E3 !estimated (analog etC6H5)! !**METATHESES B1O+cumene=R2OH+C9H11#-1 10.2E+13 0.0 7.85E3 cumene+R1H=H2+C9H11#-1 57.0E+06 2.0 7.70E3 cumene+R2OH=H2O+C9H11#-1 53.4E+05 2.0 0.45E3 cumene+R3OOH=H2O2+C9H11#-1 12.0E+11 0.0 17.0E3 cumene+R4CH3=CH4+C9H11#-1 6.0E-01 4.0 8.2E3 !mfcumene+B1O=>R2OH+CH3styre+R1H 3.4E+10 0.7 1.33E3 ! Touchard! !mfcumene+R1H=>H2+CH3styre+R1H 2.5E+04 2.5 -2.79E3 !mfcumene+R2OH=>H2O+CH3styre+R1H 1.3E+06 2.0 -2.62E3 !mfcumene+R3OOH=>H2O2+CH3styre+R1H 1.6E+04 2.6 10.9E3 !mfcumene+R4CH3=>CH4+CH3styre+R1H 5.0E+10 0.0 5.6E3 cumene+B1O=>R2OH+CH3styre+R1H 2.1E+11 0.0 0 ! as toluene A/3 cumene+R1H=>H2+CH3styre+R1H 0.97E+06 2.372 5.81E3 ! as toluene A/3 cumene+R2OH=>H2O+CH3styre+R1H 1.73E+09 1.0 0.87E3 ! as toluene A/3 cumene+R3OOH=>H2O2+CH3styre+R1H 1.33E+11 0.0 14.0E3 ! as toluene A/3 cumene+R4CH3=>CH4+CH3styre+R1H 1.3 3.76 6.98E3 ! as toluene A/3 C9H11#-1=styrene+R4CH3 2.0E+13 0.0 31.0E3 ! Touchard! C9H11#-1=C3H6Y+C6H5# 2.0E+13 0.0 38.5E3 !Beta-sciss EvansPolani corr(Ea=18.9+0.53drH)! C9H11#-1=CH3styre+R1H 1.6E+13 0.0 34.3E3 ! Touchard! C9H11#-1+O2=CH3styre+R3OOH 7.5E10 0.0 2500 C9H11#-1+R1H=cumene 1.0E+14 0.0 0.0 !touchard! !*****************************! !* REACTIONS OF CH3styre !! !*****************************! !**metatheses CH3styre+R1H=C2H3C6H4CH2+H2 1.7E05 2.5 2.5E3 !Est similar to C5H8+R1H=C5H7Y+H2! CH3styre+R2OH=C2H3C6H4CH2+H2O 3.0E06 2.0 -0.298E3 !Est.similar to C5H8+R2OH=C5H7Y+H2O! C6H5C2H2+R4CH3=CH3styre 4E11 0.0 0.0 !estimated! !CH3styre+R1H=styrene+R4CH3 5.8E13 0.0 8.1E3 ! (Toluene)! !CH3styre+R1H=toluene+R10C2H3V 5.8E13 0.0 8.1E3 !ipso-addition !CH3styre+R1H=styrene+R4CH3 7.2E13 0.0 5.1E3 !S.Gail CaF141(2005)281-297 !CH3styre+R1H=toluene+R10C2H3V 2.4E13 0.0 5.1E3 !S.Gail CaF141(2005)281-297 !**Bimolecular initiation CH3styre+O2=>aC3H4+C6H5#+R3OOH 1.2E13 0.0 49.0E3 !estimated (analogie etC6H5)! !**METATHESES-Decompositions B1O+CH3styre=>R2OH+aC3H4+C6H5# 5.1E+13 0.0 7.85E3 ! Touchard CH3styre+R1H=>H2+aC3H4+C6H5# 28.5E+06 2.0 7.70E3 CH3styre+R2OH=>H2O+aC3H4+C6H5# 26.7E+05 2.0 0.45E3 CH3styre+R3OOH=>H2O2+aC3H4+C6H5# 6.0E+11 0.0 17.0E3 CH3styre+R4CH3=>CH4+aC3H4+C6H5# 3.0E-01 4.0 8.2E3 !*****************************! !* REACTIONS OF C6H5CH2CHO !! !*****************************! !AJOUTS REACTION RODA : benzyl+R5CHO = C6H5CH2CHO 1.0E13 0.0 0.0 C6H5CH2CHO+R1H=>H2+B2CO+benzyl 4.0E13 0.0 4.2E3 !H aldehyde C6H5CH2CHO+R2OH=>H2O+B2CO+benzyl 4.2E12 0.0 0.5E3 !H aldehyde C6H5CH2CHO+R3OOH=>H2O2+B2CO+benzyl 1.0E12 0.0 10.0E3 !H aldehyde C6H5CH2CHO+R4CH3=>CH4+B2CO+benzyl 2.0E-6 0.0 2.5E3 !H aldehyde C6H5CH2CHO+R11C2H5=>C2H6+B2CO+benzyl 1.3E12 0.0 8.5E3 !H aldehyde C6H5CH2CHO+B1O=>R2OH+B2CO+benzyl 1.4E13 0.0 2.3E3 !H aldehyde !*****************************! !* REACTIONS OF C6H5COCH3 !! !*****************************! C6H5COCH3+R1H=>H2+CH2COZ+C6H5# 2.8E7 2.0 7700 !exgas C6H5COCH3+R2OH=>H2O+CH2COZ+C6H5# 2.7E6 2.0 450 !exgas C6H5COCH3+R3OOH=>H2O2+CH2COZ+C6H5# 6.0E11 0.0 17000 !exgas C6H5COCH3+R4CH3=>CH4+CH2COZ+C6H5# 3.0E-1 4.0 8200 !exgas !C6H5COCH3+R11C2H5=>C2H6+CH2COZ+C6H5# 3E11 0.0 13500 !exgas !**********************************************************************************! !* *! *! !* COUPLAGE nDECANE/TOLUENE (MF) *! !* *! !**********************************************************************************! toluene+R33C10H21O2U=benzyl+C10H22O2P 2E12 0.0 17.5E3 ! toluene+R35C10H21O2U=benzyl+C10H22O2P 2E12 0.0 17.5E3 ! toluene+R37C10H21O2U=benzyl+C10H22O2P 2E12 0.0 17.5E3 ! toluene+R39C10H21O2U=benzyl+C10H22O2P 2E12 0.0 17.5E3 ! toluene+R41C10H21O2U=benzyl+C10H22O2P 2E12 0.0 17.5E3 ! C6H5O2+C10H22-1=C6H5OOH+R26C10H21 1.2E13 0.0 20.00E3 ! C6H5O2+C10H22-1=C6H5OOH+R27C10H21 6E12 0.0 17.5E3 ! C6H5O2+C10H22-1=C6H5OOH+R28C10H21 6E12 0.0 17.5E3 ! C6H5O2+C10H22-1=C6H5OOH+R29C10H21 6E12 0.0 17.5E3 ! C6H5O2+C10H22-1=C6H5OOH+R30C10H21 6E12 0.0 17.5E3 ! C6H4CH3+C10H22-1=toluene+R26C10H21 6E11 0.0 4.44E3 ! C6H4CH3+C10H22-1=toluene+R27C10H21 4E11 0.0 3.85E3 ! C6H4CH3+C10H22-1=toluene+R28C10H21 4E11 0.0 3.85E3 ! C6H4CH3+C10H22-1=toluene+R29C10H21 4E11 0.0 3.85E3 ! C6H4CH3+C10H22-1=toluene+R30C10H21 4E11 0.0 3.85E3 ! !**********************************************************************************! !* *! *! !* MECHANISM OF nDECANE *! !* *! !**********************************************************************************! ! ----------------- ! PRIMARY REACTIONS ! ----------------- ! molecular elimination : ! ene reaction : ! retro-ene reaction : ! Unimolecular decomposition of ethylesters: ! unimolecular initiations : C10H22-1=>R40C5H11+R40C5H11 1.1E+0017 0.000 85526.7 ! UI 1 KB C10H22-1=>R20C4H9+R38C6H13 2.6E+0017 0.000 85420.7 ! UI 2 KB C10H22-1=>R19C3H7+R36C7H15 2.4E+0017 0.000 85781.7 ! UI 3 KB C10H22-1=>R11C2H5+R34C8H17 2.0E+0017 0.000 85760.1 ! UI 4 KB C10H22-1=>R4CH3+R366C9H19 3.3E+0017 0.000 87662.9 ! UI 5 KB ! bimolecular initiations : C10H22-1+O2=>R3OOH+R26C10H21 4.2E+0013 0.000 53033.0 ! BI 6 CN C10H22-1+O2=>R3OOH+R27C10H21 2.8E+0013 0.000 50588.3 ! BI 7 CN C10H22-1+O2=>R3OOH+R28C10H21 2.8E+0013 0.000 50652.7 ! BI 8 CN C10H22-1+O2=>R3OOH+R29C10H21 2.8E+0013 0.000 50652.7 ! BI 9 CN C10H22-1+O2=>R3OOH+R30C10H21 2.8E+0013 0.000 50652.7 ! BI 10 CN ! additions : ! additions with oxygen: R19C3H7+O2=R31C3H7O2U 9.0E+0018 -2.500 0.0 ! ADO 11 CN R20C4H9+O2=R32C4H9O2U 9.0E+0018 -2.500 0.0 ! ADO 12 CN R26C10H21+O2=R33C10H21O2U 9.0E+0018 -2.500 0.0 ! ADO 13 CN R27C10H21+O2=R35C10H21O2U 1.7E+0019 -2.500 0.0 ! ADO 14 CN R28C10H21+O2=R37C10H21O2U 1.8E+0019 -2.500 0.0 ! ADO 15 CN R29C10H21+O2=R39C10H21O2U 1.8E+0019 -2.500 0.0 ! ADO 16 CN R30C10H21+O2=R41C10H21O2U 1.8E+0019 -2.500 0.0 ! ADO 17 CN R34C8H17+O2=R51C8H17O2U 9.0E+0018 -2.500 0.0 ! ADO 18 CN R36C7H15+O2=R60C7H15O2U 9.0E+0018 -2.500 0.0 ! ADO 19 CN R38C6H13+O2=R70C6H13O2U 9.0E+0018 -2.500 0.0 ! ADO 20 CN R40C5H11+O2=R80C5H11O2U 9.0E+0018 -2.500 0.0 ! ADO 21 CN R42C3H7O2P+O2=R90C3H7O4UP 1.7E+0019 -2.500 0.0 ! ADO 22 CN R43C3H7O2P+O2=R91C3H7O4UP 9.0E+0018 -2.500 0.0 ! ADO 23 CN R44C4H9O2P+O2=R92C4H9O4UP 1.8E+0019 -2.500 0.0 ! ADO 24 CN R45C4H9O2P+O2=R93C4H9O4UP 1.7E+0019 -2.500 0.0 ! ADO 25 CN R46C4H9O2P+O2=R94C4H9O4UP 9.0E+0018 -2.500 0.0 ! ADO 26 CN R47C10H21O2P+O2=R96C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 27 CN R48C10H21O2P+O2=R100C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 28 CN R49C10H21O2P+O2=R102C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 29 CN R50C10H21O2P+O2=R105C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 30 CN R52C8H17+O2=R110C8H17O2U 1.8E+0019 -2.500 0.0 ! ADO 31 CN R53C8H17+O2=R111C8H17O2U 1.8E+0019 -2.500 0.0 ! ADO 32 CN R54C8H17+O2=R112C8H17O2U 1.7E+0019 -2.500 0.0 ! ADO 33 CN R55C10H21O2P+O2=R113C10H21O4UP 1.5E+0018 -2.500 0.0 ! ADO 34 CN R56C10H21O2P+O2=R115C10H21O4UP 1.0E+0019 -2.500 0.0 ! ADO 35 CN R57C10H21O2P+O2=R118C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 36 CN R58C10H21O2P+O2=R120C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 37 CN R59C10H21O2P+O2=R123C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 38 CN R61C7H15+O2=R129C7H15O2U 1.8E+0019 -2.500 0.0 ! ADO 39 CN R62C7H15+O2=R130C7H15O2U 1.8E+0019 -2.500 0.0 ! ADO 40 CN R63C7H15+O2=R131C7H15O2U 1.7E+0019 -2.500 0.0 ! ADO 41 CN R64C10H21O2P+O2=R132C10H21O4UP 9.5E+0018 -2.500 0.0 ! ADO 42 CN R65C10H21O2P+O2=R134C10H21O4UP 9.0E+0018 -2.500 0.0 ! ADO 43 CN R66C10H21O2P+O2=R136C10H21O4UP 1.0E+0019 -2.500 0.0 ! ADO 44 CN R67C10H21O2P+O2=R139C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 45 CN R68C10H21O2P+O2=R141C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 46 CN R69C10H21O2P+O2=R144C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 47 CN R71C6H13+O2=R150C6H13O2U 1.8E+0019 -2.500 0.0 ! ADO 48 CN R72C6H13+O2=R151C6H13O2U 1.7E+0019 -2.500 0.0 ! ADO 49 CN R73C10H21O2P+O2=R152C10H21O4UP 1.0E+0019 -2.500 0.0 ! ADO 50 CN R74C10H21O2P+O2=R154C10H21O4UP 1.7E+0019 -2.500 0.0 ! ADO 51 CN R75C10H21O2P+O2=R156C10H21O4UP 9.0E+0018 -2.500 0.0 ! ADO 52 CN R76C10H21O2P+O2=R159C10H21O4UP 1.0E+0019 -2.500 0.0 ! ADO 53 CN R77C10H21O2P+O2=R161C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 54 CN R78C10H21O2P+O2=R162C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 55 CN R79C10H21O2P+O2=R164C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 56 CN R81C5H11+O2=R170C5H11O2U 1.7E+0019 -2.500 0.0 ! ADO 57 CN R82C10H21O2P+O2=R171C10H21O4UP 1.0E+0019 -2.500 0.0 ! ADO 58 CN R83C10H21O2P+O2=R173C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 59 CN R84C10H21O2P+O2=R175C10H21O4UP 1.7E+0019 -2.500 0.0 ! ADO 60 CN R85C10H21O2P+O2=R178C10H21O4UP 9.0E+0018 -2.500 0.0 ! ADO 61 CN R86C10H21O2P+O2=R180C10H21O4UP 1.0E+0019 -2.500 0.0 ! ADO 62 CN R87C10H21O2P+O2=R181C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 63 CN R88C10H21O2P+O2=R183C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 64 CN R89C10H21O2P+O2=R185C10H21O4UP 1.7E+0019 -2.500 0.0 ! ADO 65 CN R95C4H9O2P+O2=R187C4H9O4UP 1.0E+0019 -2.500 0.0 ! ADO 66 CN R97C10H21O2P+O2=R188C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 67 CN R98C10H21O2P+O2=R189C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 68 CN R99C10H21O2P+O2=R190C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 69 CN R101C10H21O2P+O2=R192C10H21O4UP 1.7E+0019 -2.500 0.0 ! ADO 70 CN R103C10H21O2P+O2=R194C10H21O4UP 1.0E+0019 -2.500 0.0 ! ADO 71 CN R104C10H21O2P+O2=R195C10H21O4UP 9.0E+0018 -2.500 0.0 ! ADO 72 CN R106C8H17O2P+O2=R197C8H17O4UP 1.8E+0019 -2.500 0.0 ! ADO 73 CN R107C8H17O2P+O2=R200C8H17O4UP 1.8E+0019 -2.500 0.0 ! ADO 74 CN R108C8H17O2P+O2=R201C8H17O4UP 1.8E+0019 -2.500 0.0 ! ADO 75 CN R109C8H17O2P+O2=R202C8H17O4UP 1.8E+0019 -2.500 0.0 ! ADO 76 CN R114C10H21O2P+O2=R219C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 77 CN R116C10H21O2P+O2=R221C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 78 CN R117C10H21O2P+O2=R223C10H21O4UP 1.7E+0019 -2.500 0.0 ! ADO 79 CN R119C10H21O2P+O2=R225C10H21O4UP 9.0E+0018 -2.500 0.0 ! ADO 80 CN R121C10H21O2P+O2=R227C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 81 CN R122C3H7O2P+O2=R228C3H7O4UP 1.5E+0018 -2.500 0.0 ! ADO 82 CN R124C4H9O2P+O2=R230C4H9O4UP 9.0E+0018 -2.500 0.0 ! ADO 83 CN R125C7H15O2P+O2=R232C7H15O4UP 1.8E+0019 -2.500 0.0 ! ADO 84 CN R126C7H15O2P+O2=R234C7H15O4UP 1.8E+0019 -2.500 0.0 ! ADO 85 CN R127C7H15O2P+O2=R235C7H15O4UP 1.8E+0019 -2.500 0.0 ! ADO 86 CN R128C7H15O2P+O2=R236C7H15O4UP 1.8E+0019 -2.500 0.0 ! ADO 87 CN R133C10H21O2P+O2=R249C10H21O4UP 1.8E+0019 -2.500 0.0 ! ADO 88 CN R135C8H17O2P+O2=R251C8H17O4UP 1.0E+0019 -2.500 0.0 ! ADO 89 CN R137C10H21O2P+O2=R252C10H21O4UP 1.7E+0019 -2.500 0.0 ! ADO 90 CN R138C10H21O2P+O2=R253C10H21O4UP 9.0E+0018 -2.500 0.0 ! ADO 91 CN R140C3H7O2P+O2=R255C3H7O4UP 1.0E+0019 -2.500 0.0 ! ADO 92 CN R142C10H21O2P+O2=R256C10H21O4UP 1.9E+0019 -2.500 0.0 ! ADO 93 CN R143C4H9O2P+O2=R257C4H9O4UP 1.5E+0018 -2.500 0.0 ! ADO 94 CN R145C5H11O2P+O2=R258C5H11O4UP 9.0E+0018 -2.500 0.0 ! ADO 95 CN R146C6H13O2P+O2=R261C6H13O4UP 1.8E+0019 -2.500 0.0 ! ADO 96 CN R147C6H13O2P+O2=R262C6H13O4UP 1.8E+0019 -2.500 0.0 ! ADO 97 CN R148C6H13O2P+O2=R263C6H13O4UP 1.8E+0019 -2.500 0.0 ! ADO 98 CN R149C6H13O2P+O2=R264C6H13O4UP 1.7E+0019 -2.500 0.0 ! ADO 99 CN R153C10H21O2P+O2=R271C10H21O4UP 1.7E+0019 -2.500 0.0 ! ADO 100 CN R155C7H15O2P+O2=R272C7H15O4UP 1.0E+0019 -2.500 0.0 ! ADO 101 CN R157C10H21O2P+O2=R273C10H21O4UP 1.9E+0019 -2.500 0.0 ! ADO 102 CN R158C8H17O2P+O2=R274C8H17O4UP 1.5E+0018 -2.500 0.0 ! ADO 103 CN R160C10H21O2P+O2=R276C10H21O4UP 9.0E+0018 -2.500 0.0 ! ADO 104 CN R163C5H11O2P+O2=R277C5H11O4UP 1.5E+0018 -2.500 0.0 ! ADO 105 CN R165C6H13O2P+O2=R279C6H13O4UP 9.0E+0018 -2.500 0.0 ! ADO 106 CN R166C5H11O2P+O2=R280C5H11O4UP 1.8E+0019 -2.500 0.0 ! ADO 107 CN R167C5H11O2P+O2=R281C5H11O4UP 1.8E+0019 -2.500 0.0 ! ADO 108 CN R168C5H11O2P+O2=R282C5H11O4UP 1.7E+0019 -2.500 0.0 ! ADO 109 CN R169C5H11O2P+O2=R283C5H11O4UP 9.0E+0018 -2.500 0.0 ! ADO 110 CN R172C10H21O2P+O2=R285C10H21O4UP 9.0E+0018 -2.500 0.0 ! ADO 111 CN R174C6H13O2P+O2=R286C6H13O4UP 1.0E+0019 -2.500 0.0 ! ADO 112 CN R176C10H21O2P+O2=R287C10H21O4UP 1.9E+0019 -2.500 0.0 ! ADO 113 CN R177C7H15O2P+O2=R288C7H15O4UP 1.5E+0018 -2.500 0.0 ! ADO 114 CN R179C8H17O2P+O2=R289C8H17O4UP 9.0E+0018 -2.500 0.0 ! ADO 115 CN R182C5H11O2P+O2=R290C5H11O4UP 1.0E+0019 -2.500 0.0 ! ADO 116 CN R184C6H13O2P+O2=R291C6H13O4UP 1.5E+0018 -2.500 0.0 ! ADO 117 CN R186C7H15O2P+O2=R292C7H15O4UP 9.0E+0018 -2.500 0.0 ! ADO 118 CN R191C6H13O2P+O2=R293C6H13O4UP 9.0E+0018 -2.500 0.0 ! ADO 119 CN R193C7H15O2P+O2=R294C7H15O4UP 9.0E+0018 -2.500 0.0 ! ADO 120 CN R196C8H17O2P+O2=R295C8H17O4UP 9.0E+0018 -2.500 0.0 ! ADO 121 CN R198C8H17O2P+O2=R296C8H17O4UP 1.8E+0019 -2.500 0.0 ! ADO 122 CN R199C8H17O2P+O2=R297C8H17O4UP 1.7E+0019 -2.500 0.0 ! ADO 123 CN R203C8H17O2P+O2=R298C8H17O4UP 1.0E+0019 -2.500 0.0 ! ADO 124 CN R204C8H17O2P+O2=R299C8H17O4UP 1.7E+0019 -2.500 0.0 ! ADO 125 CN R205C8H17O2P+O2=R300C8H17O4UP 9.0E+0018 -2.500 0.0 ! ADO 126 CN R206C8H17O2P+O2=R302C8H17O4UP 1.0E+0019 -2.500 0.0 ! ADO 127 CN R207C8H17O2P+O2=R303C8H17O4UP 1.8E+0019 -2.500 0.0 ! ADO 128 CN R208C8H17O2P+O2=R304C8H17O4UP 1.7E+0019 -2.500 0.0 ! ADO 129 CN R209C8H17O2P+O2=R305C8H17O4UP 9.0E+0018 -2.500 0.0 ! ADO 130 CN R210C8H17O2P+O2=R306C8H17O4UP 9.5E+0018 -2.500 0.0 ! ADO 131 CN R211C8H17O2P+O2=R307C8H17O4UP 1.0E+0019 -2.500 0.0 ! ADO 132 CN R212C8H17O2P+O2=R308C8H17O4UP 1.8E+0019 -2.500 0.0 ! ADO 133 CN R213C8H17O2P+O2=R309C8H17O4UP 1.8E+0019 -2.500 0.0 ! ADO 134 CN R214C8H17O2P+O2=R311C8H17O4UP 1.7E+0019 -2.500 0.0 ! ADO 135 CN R215C8H17O2P+O2=R312C8H17O4UP 1.0E+0019 -2.500 0.0 ! ADO 136 CN R216C8H17O2P+O2=R313C8H17O4UP 1.8E+0019 -2.500 0.0 ! ADO 137 CN R217C8H17O2P+O2=R314C8H17O4UP 1.8E+0019 -2.500 0.0 ! ADO 138 CN R218C8H17O2P+O2=R316C8H17O4UP 1.8E+0019 -2.500 0.0 ! ADO 139 CN R220C5H11O2P+O2=R317C5H11O4UP 9.0E+0018 -2.500 0.0 ! ADO 140 CN R222C6H13O2P+O2=R319C6H13O4UP 9.0E+0018 -2.500 0.0 ! ADO 141 CN R224C7H15O2P+O2=R321C7H15O4UP 9.0E+0018 -2.500 0.0 ! ADO 142 CN R226C8H17O2P+O2=R323C8H17O4UP 9.0E+0018 -2.500 0.0 ! ADO 143 CN R233C7H15O2P+O2=R327C7H15O4UP 1.7E+0019 -2.500 0.0 ! ADO 144 CN R237C7H15O2P+O2=R328C7H15O4UP 1.0E+0019 -2.500 0.0 ! ADO 145 CN R238C7H15O2P+O2=R329C7H15O4UP 1.7E+0019 -2.500 0.0 ! ADO 146 CN R239C7H15O2P+O2=R330C7H15O4UP 9.0E+0018 -2.500 0.0 ! ADO 147 CN R240C7H15O2P+O2=R332C7H15O4UP 9.5E+0018 -2.500 0.0 ! ADO 148 CN R241C7H15O2P+O2=R333C7H15O4UP 1.0E+0019 -2.500 0.0 ! ADO 149 CN R242C7H15O2P+O2=R334C7H15O4UP 1.8E+0019 -2.500 0.0 ! ADO 150 CN R243C7H15O2P+O2=R335C7H15O4UP 1.7E+0019 -2.500 0.0 ! ADO 151 CN R244C7H15O2P+O2=R337C7H15O4UP 9.0E+0018 -2.500 0.0 ! ADO 152 CN R245C7H15O2P+O2=R338C7H15O4UP 1.0E+0019 -2.500 0.0 ! ADO 153 CN R246C7H15O2P+O2=R339C7H15O4UP 1.8E+0019 -2.500 0.0 ! ADO 154 CN R247C7H15O2P+O2=R340C7H15O4UP 1.8E+0019 -2.500 0.0 ! ADO 155 CN R248C7H15O2P+O2=R341C7H15O4UP 1.7E+0019 -2.500 0.0 ! ADO 156 CN R250C6H13O2P+O2=R342C6H13O4UP 9.0E+0018 -2.500 0.0 ! ADO 157 CN R254C8H17O2P+O2=R344C8H17O4UP 9.0E+0018 -2.500 0.0 ! ADO 158 CN R260C5H11O2P+O2=R346C5H11O4UP 9.5E+0018 -2.500 0.0 ! ADO 159 CN R265C6H13O2P+O2=R347C6H13O4UP 9.5E+0018 -2.500 0.0 ! ADO 160 CN R266C6H13O2P+O2=R348C6H13O4UP 1.0E+0019 -2.500 0.0 ! ADO 161 CN R267C6H13O2P+O2=R349C6H13O4UP 1.7E+0019 -2.500 0.0 ! ADO 162 CN R268C6H13O2P+O2=R350C6H13O4UP 1.0E+0019 -2.500 0.0 ! ADO 163 CN R269C6H13O2P+O2=R351C6H13O4UP 1.8E+0019 -2.500 0.0 ! ADO 164 CN R270C6H13O2P+O2=R352C6H13O4UP 1.7E+0019 -2.500 0.0 ! ADO 165 CN R275C8H17O2P+O2=R353C8H17O4UP 1.7E+0019 -2.500 0.0 ! ADO 166 CN R278C5H11O2P+O2=R354C5H11O4UP 1.7E+0019 -2.500 0.0 ! ADO 167 CN R284C5H11O2P+O2=R355C5H11O4UP 1.0E+0019 -2.500 0.0 ! ADO 168 CN R301C8H17O2P+O2=R356C8H17O4UP 1.9E+0019 -2.500 0.0 ! ADO 169 CN R310C8H17O2P+O2=R357C8H17O4UP 1.9E+0019 -2.500 0.0 ! ADO 170 CN R315C8H17O2P+O2=R358C8H17O4UP 1.8E+0019 -2.500 0.0 ! ADO 171 CN R318C5H11O2P+O2=R359C5H11O4UP 1.8E+0019 -2.500 0.0 ! ADO 172 CN R320C6H13O2P+O2=R360C6H13O4UP 1.8E+0019 -2.500 0.0 ! ADO 173 CN R322C7H15O2P+O2=R361C7H15O4UP 1.8E+0019 -2.500 0.0 ! ADO 174 CN R324C3H7+O2=R229C3H7O2U 1.6E+0019 -2.500 0.0 ! ADO 175 CN R325C4H9O2P+O2=R362C4H9O4UP 9.5E+0018 -2.500 0.0 ! ADO 176 CN R326C4H9+O2=R231C4H9O2U 1.7E+0019 -2.500 0.0 ! ADO 177 CN R331C7H15O2P+O2=R363C7H15O4UP 1.9E+0019 -2.500 0.0 ! ADO 178 CN R336C7H15O2P+O2=R364C7H15O4UP 1.9E+0019 -2.500 0.0 ! ADO 179 CN R343C6H13O2P+O2=R365C6H13O4UP 1.9E+0019 -2.500 0.0 ! ADO 180 CN R345C5H11+O2=R259C5H11O2U 1.8E+0019 -2.500 0.0 ! ADO 181 CN ! isomerisations : R26C10H21=R29C10H21 5.7E+0008 1.000 17300.0 ! IS 182 KB R26C10H21=R30C10H21 9.9E+0007 1.000 12000.0 ! IS 183 KB R27C10H21=R30C10H21 9.9E+0007 1.000 17300.0 ! IS 184 KB R27C10H21=R29C10H21 1.7E+0007 1.000 17400.0 ! IS 185 KB R27C10H21=R28C10H21 2.9E+0006 1.000 20900.0 ! IS 186 KB R28C10H21=R30C10H21 5.7E+0008 1.000 17300.0 ! IS 187 KB R28C10H21=R29C10H21 9.9E+0007 1.000 12000.0 ! IS 188 KB R31C3H7O2U=R42C3H7O2P 3.3E+0009 1.000 32500.0 ! IS 189 KB R31C3H7O2U=R43C3H7O2P 8.6E+0008 1.000 28500.0 ! IS 190 KB R32C4H9O2U=R44C4H9O2P 3.3E+0009 1.000 32500.0 ! IS 191 KB R32C4H9O2U=R45C4H9O2P 5.7E+0008 1.000 25500.0 ! IS 192 KB R32C4H9O2U=R46C4H9O2P 1.5E+0008 1.000 25000.0 ! IS 193 KB R33C10H21O2U=R47C10H21O2P 3.3E+0009 1.000 32500.0 ! IS 194 KB R33C10H21O2U=R48C10H21O2P 5.7E+0008 1.000 25500.0 ! IS 195 KB R33C10H21O2U=R49C10H21O2P 9.9E+0007 1.000 22000.0 ! IS 196 KB R33C10H21O2U=R50C10H21O2P 1.7E+0007 1.000 21000.0 ! IS 197 KB R34C8H17=R52C8H17 9.9E+0007 1.000 17300.0 ! IS 198 KB R34C8H17=R53C8H17 1.7E+0007 1.000 17400.0 ! IS 199 KB R34C8H17=R54C8H17 2.9E+0006 1.000 20900.0 ! IS 200 KB R35C10H21O2U=R55C10H21O2P 5.0E+0009 1.000 35500.0 ! IS 201 KB R35C10H21O2U=R56C10H21O2P 3.3E+0009 1.000 32500.0 ! IS 202 KB R35C10H21O2U=R57C10H21O2P 5.7E+0008 1.000 25500.0 ! IS 203 KB R35C10H21O2U=R58C10H21O2P 9.9E+0007 1.000 22000.0 ! IS 204 KB R35C10H21O2U=R59C10H21O2P 1.7E+0007 1.000 21000.0 ! IS 205 KB R36C7H15=R61C7H15 5.7E+0008 1.000 17300.0 ! IS 206 KB R36C7H15=R62C7H15 9.9E+0007 1.000 12000.0 ! IS 207 KB R36C7H15=R63C7H15 1.7E+0007 1.000 17400.0 ! IS 208 KB R37C10H21O2U=R64C10H21O2P 3.3E+0009 1.000 32500.0 ! IS 209 KB R37C10H21O2U=R65C10H21O2P 8.6E+0008 1.000 28500.0 ! IS 210 KB R37C10H21O2U=R66C10H21O2P 3.3E+0009 1.000 32500.0 ! IS 211 KB R37C10H21O2U=R67C10H21O2P 5.7E+0008 1.000 25500.0 ! IS 212 KB R37C10H21O2U=R68C10H21O2P 9.9E+0007 1.000 22000.0 ! IS 213 KB R37C10H21O2U=R69C10H21O2P 1.7E+0007 1.000 21000.0 ! IS 214 KB R38C6H13=R71C6H13 5.7E+0008 1.000 17300.0 ! IS 215 KB R38C6H13=R72C6H13 9.9E+0007 1.000 12000.0 ! IS 216 KB R39C10H21O2U=R73C10H21O2P 3.3E+0009 1.000 32500.0 ! IS 217 KB R39C10H21O2U=R74C10H21O2P 5.7E+0008 1.000 25500.0 ! IS 218 KB R39C10H21O2U=R75C10H21O2P 1.5E+0008 1.000 25000.0 ! IS 219 KB R39C10H21O2U=R76C10H21O2P 3.3E+0009 1.000 32500.0 ! IS 220 KB R39C10H21O2U=R77C10H21O2P 5.7E+0008 1.000 25500.0 ! IS 221 KB R39C10H21O2U=R78C10H21O2P 9.9E+0007 1.000 22000.0 ! IS 222 KB R39C10H21O2U=R79C10H21O2P 1.7E+0007 1.000 21000.0 ! IS 223 KB R40C5H11=R81C5H11 5.7E+0008 1.000 17300.0 ! IS 224 KB R41C10H21O2U=R82C10H21O2P 3.3E+0009 1.000 32500.0 ! IS 225 KB R41C10H21O2U=R83C10H21O2P 5.7E+0008 1.000 25500.0 ! IS 226 KB R41C10H21O2U=R84C10H21O2P 9.9E+0007 1.000 22000.0 ! IS 227 KB R41C10H21O2U=R85C10H21O2P 2.5E+0007 1.000 24000.0 ! IS 228 KB R41C10H21O2U=R86C10H21O2P 3.3E+0009 1.000 32500.0 ! IS 229 KB R41C10H21O2U=R87C10H21O2P 5.7E+0008 1.000 25500.0 ! IS 230 KB R41C10H21O2U=R88C10H21O2P 9.9E+0007 1.000 22000.0 ! IS 231 KB R41C10H21O2U=R89C10H21O2P 1.7E+0007 1.000 21000.0 ! IS 232 KB R46C4H9O2P=R95C4H9O2P 5.7E+0008 1.000 15300.0 ! IS 233 KB R47C10H21O2P=R50C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 234 KB R47C10H21O2P=R97C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 235 KB R47C10H21O2P=R98C10H21O2P 1.7E+0007 1.000 17400.0 ! IS 236 KB R47C10H21O2P=R99C10H21O2P 2.9E+0006 1.000 20900.0 ! IS 237 KB R48C10H21O2P=R97C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 238 KB R48C10H21O2P=R98C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 239 KB R48C10H21O2P=R99C10H21O2P 1.7E+0007 1.000 17400.0 ! IS 240 KB R48C10H21O2P=R101C10H21O2P 2.9E+0006 1.000 20900.0 ! IS 241 KB R49C10H21O2P=R103C10H21O2P 5.7E+0008 1.000 15300.0 ! IS 242 KB R49C10H21O2P=R98C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 243 KB R49C10H21O2P=R99C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 244 KB R49C10H21O2P=R101C10H21O2P 1.7E+0007 1.000 17400.0 ! IS 245 KB R49C10H21O2P=R104C10H21O2P 4.4E+0006 1.000 23400.0 ! IS 246 KB R50C10H21O2P=R103C10H21O2P 9.9E+0007 1.000 10000.0 ! IS 247 KB R50C10H21O2P=R99C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 248 KB R50C10H21O2P=R101C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 249 KB R50C10H21O2P=R104C10H21O2P 2.5E+0007 1.000 19900.0 ! IS 250 KB R51C8H17O2U=R106C8H17O2P 3.3E+0009 1.000 32500.0 ! IS 251 KB R51C8H17O2U=R107C8H17O2P 5.7E+0008 1.000 25500.0 ! IS 252 KB R51C8H17O2U=R108C8H17O2P 9.9E+0007 1.000 22000.0 ! IS 253 KB R51C8H17O2U=R109C8H17O2P 1.7E+0007 1.000 21000.0 ! IS 254 KB R52C8H17=R54C8H17 5.7E+0008 1.000 17300.0 ! IS 255 KB R53C8H17=R54C8H17 9.9E+0007 1.000 12000.0 ! IS 256 KB R55C10H21O2P=R57C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 257 KB R55C10H21O2P=R58C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 258 KB R55C10H21O2P=R59C10H21O2P 1.7E+0007 1.000 17400.0 ! IS 259 KB R55C10H21O2P=R114C10H21O2P 2.9E+0006 1.000 20900.0 ! IS 260 KB R56C10H21O2P=R59C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 261 KB R56C10H21O2P=R114C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 262 KB R56C10H21O2P=R116C10H21O2P 1.7E+0007 1.000 17400.0 ! IS 263 KB R56C10H21O2P=R117C10H21O2P 2.9E+0006 1.000 20900.0 ! IS 264 KB R57C10H21O2P=R114C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 265 KB R57C10H21O2P=R116C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 266 KB R57C10H21O2P=R117C10H21O2P 1.7E+0007 1.000 17400.0 ! IS 267 KB R57C10H21O2P=R119C10H21O2P 4.4E+0006 1.000 23400.0 ! IS 268 KB R58C10H21O2P=R121C10H21O2P 2.9E+0008 1.000 13300.0 ! IS 269 KB R58C10H21O2P=R116C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 270 KB R58C10H21O2P=R117C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 271 KB R58C10H21O2P=R119C10H21O2P 2.5E+0007 1.000 19900.0 ! IS 272 KB R59C10H21O2P=R117C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 273 KB R59C10H21O2P=R119C10H21O2P 1.5E+0008 1.000 14500.0 ! IS 274 KB R59C10H21O2P=R121C10H21O2P 4.9E+0007 1.000 8000.0 ! IS 275 KB R60C7H15O2U=R125C7H15O2P 3.3E+0009 1.000 32500.0 ! IS 276 KB R60C7H15O2U=R126C7H15O2P 5.7E+0008 1.000 25500.0 ! IS 277 KB R60C7H15O2U=R127C7H15O2P 9.9E+0007 1.000 22000.0 ! IS 278 KB R60C7H15O2U=R128C7H15O2P 1.7E+0007 1.000 21000.0 ! IS 279 KB R62C7H15=R63C7H15 5.7E+0008 1.000 17300.0 ! IS 280 KB R64C10H21O2P=R67C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 281 KB R64C10H21O2P=R68C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 282 KB R64C10H21O2P=R69C10H21O2P 1.7E+0007 1.000 17400.0 ! IS 283 KB R64C10H21O2P=R133C10H21O2P 2.9E+0006 1.000 20900.0 ! IS 284 KB R65C10H21O2P=R66C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 285 KB R65C10H21O2P=R67C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 286 KB R65C10H21O2P=R68C10H21O2P 1.7E+0007 1.000 17400.0 ! IS 287 KB R65C10H21O2P=R69C10H21O2P 2.9E+0006 1.000 20900.0 ! IS 288 KB R66C10H21O2P=R69C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 289 KB R66C10H21O2P=R133C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 290 KB R66C10H21O2P=R137C10H21O2P 1.7E+0007 1.000 17400.0 ! IS 291 KB R66C10H21O2P=R138C10H21O2P 4.4E+0006 1.000 23400.0 ! IS 292 KB R67C10H21O2P=R133C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 293 KB R67C10H21O2P=R137C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 294 KB R67C10H21O2P=R138C10H21O2P 2.5E+0007 1.000 19900.0 ! IS 295 KB R68C10H21O2P=R137C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 296 KB R68C10H21O2P=R138C10H21O2P 1.5E+0008 1.000 14500.0 ! IS 297 KB R68C10H21O2P=R142C10H21O2P 2.9E+0008 1.000 13300.0 ! IS 298 KB R69C10H21O2P=R138C10H21O2P 8.6E+0008 1.000 19800.0 ! IS 299 KB R69C10H21O2P=R142C10H21O2P 4.9E+0007 1.000 8000.0 ! IS 300 KB R70C6H13O2U=R146C6H13O2P 3.3E+0009 1.000 32500.0 ! IS 301 KB R70C6H13O2U=R147C6H13O2P 5.7E+0008 1.000 25500.0 ! IS 302 KB R70C6H13O2U=R148C6H13O2P 9.9E+0007 1.000 22000.0 ! IS 303 KB R70C6H13O2U=R149C6H13O2P 1.7E+0007 1.000 21000.0 ! IS 304 KB R73C10H21O2P=R77C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 305 KB R73C10H21O2P=R78C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 306 KB R73C10H21O2P=R79C10H21O2P 1.7E+0007 1.000 17400.0 ! IS 307 KB R73C10H21O2P=R153C10H21O2P 2.9E+0006 1.000 20900.0 ! IS 308 KB R74C10H21O2P=R76C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 309 KB R74C10H21O2P=R77C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 310 KB R74C10H21O2P=R78C10H21O2P 1.7E+0007 1.000 17400.0 ! IS 311 KB R74C10H21O2P=R79C10H21O2P 2.9E+0006 1.000 20900.0 ! IS 312 KB R75C10H21O2P=R157C10H21O2P 2.9E+0008 1.000 13300.0 ! IS 313 KB R75C10H21O2P=R76C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 314 KB R75C10H21O2P=R77C10H21O2P 1.7E+0007 1.000 17400.0 ! IS 315 KB R75C10H21O2P=R78C10H21O2P 2.9E+0006 1.000 20900.0 ! IS 316 KB R76C10H21O2P=R79C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 317 KB R76C10H21O2P=R153C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 318 KB R76C10H21O2P=R160C10H21O2P 2.5E+0007 1.000 19900.0 ! IS 319 KB R77C10H21O2P=R153C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 320 KB R77C10H21O2P=R160C10H21O2P 1.5E+0008 1.000 14500.0 ! IS 321 KB R78C10H21O2P=R160C10H21O2P 8.6E+0008 1.000 19800.0 ! IS 322 KB R78C10H21O2P=R157C10H21O2P 2.9E+0008 1.000 13300.0 ! IS 323 KB R79C10H21O2P=R157C10H21O2P 4.9E+0007 1.000 8000.0 ! IS 324 KB R80C5H11O2U=R166C5H11O2P 3.3E+0009 1.000 32500.0 ! IS 325 KB R80C5H11O2U=R167C5H11O2P 5.7E+0008 1.000 25500.0 ! IS 326 KB R80C5H11O2U=R168C5H11O2P 9.9E+0007 1.000 22000.0 ! IS 327 KB R80C5H11O2U=R169C5H11O2P 2.5E+0007 1.000 24000.0 ! IS 328 KB R82C10H21O2P=R85C10H21O2P 8.6E+0008 1.000 19800.0 ! IS 329 KB R82C10H21O2P=R87C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 330 KB R82C10H21O2P=R88C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 331 KB R82C10H21O2P=R89C10H21O2P 1.7E+0007 1.000 17400.0 ! IS 332 KB R82C10H21O2P=R172C10H21O2P 4.4E+0006 1.000 23400.0 ! IS 333 KB R83C10H21O2P=R86C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 334 KB R83C10H21O2P=R87C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 335 KB R83C10H21O2P=R88C10H21O2P 1.7E+0007 1.000 17400.0 ! IS 336 KB R83C10H21O2P=R89C10H21O2P 2.9E+0006 1.000 20900.0 ! IS 337 KB R84C10H21O2P=R176C10H21O2P 2.9E+0008 1.000 13300.0 ! IS 338 KB R84C10H21O2P=R86C10H21O2P 9.9E+0007 1.000 12000.0 ! IS 339 KB R84C10H21O2P=R87C10H21O2P 1.7E+0007 1.000 17400.0 ! IS 340 KB R84C10H21O2P=R88C10H21O2P 2.9E+0006 1.000 20900.0 ! IS 341 KB R85C10H21O2P=R176C10H21O2P 4.9E+0007 1.000 8000.0 ! IS 342 KB R85C10H21O2P=R86C10H21O2P 1.7E+0007 1.000 17400.0 ! IS 343 KB R85C10H21O2P=R87C10H21O2P 2.9E+0006 1.000 20900.0 ! IS 344 KB R86C10H21O2P=R89C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 345 KB R86C10H21O2P=R172C10H21O2P 1.5E+0008 1.000 14500.0 ! IS 346 KB R87C10H21O2P=R172C10H21O2P 8.6E+0008 1.000 19800.0 ! IS 347 KB R88C10H21O2P=R176C10H21O2P 2.9E+0008 1.000 13300.0 ! IS 348 KB R89C10H21O2P=R176C10H21O2P 4.9E+0007 1.000 8000.0 ! IS 349 KB R97C10H21O2P=R101C10H21O2P 5.7E+0008 1.000 17300.0 ! IS 350 KB R97C10H21O2P=R104C10H21O2P 1.5E+0008 1.000 14500.0 ! IS 351 KB R97C10H21O2P=R103C10H21O2P 1.7E+0007 1.000 15400.0 ! IS 352 KB R98C10H21O2P=R104C10H21O2P 8.6E+0008 1.000 19800.0 ! IS 353 KB R98C10H21O2P=R103C10H21O2P 2.9E+0006 1.000 18900.0 ! IS 354 KB R106C8H17O2P=R109C8H17O2P 5.7E+0008 1.000 17300.0 ! IS 355 KB R106C8H17O2P=R198C8H17O2P 9.9E+0007 1.000 12000.0 ! IS 356 KB R106C8H17O2P=R199C8H17O2P 1.7E+0007 1.000 17400.0 ! IS 357 KB R106C8H17O2P=R196C8H17O2P 4.4E+0006 1.000 23400.0 ! IS 358 KB R107C8H17O2P=R198C8H17O2P 5.7E+0008 1.000 17300.0 ! IS 359 KB R107C8H17O2P=R199C8H17O2P 9.9E+0007 1.000 12000.0 ! IS 360 KB R107C8H17O2P=R196C8H17O2P 2.5E+0007 1.000 19900.0 ! IS 361 KB R108C8H17O2P=R135C8H17O2P 5.7E+0008 1.000 15300.0 ! IS 362 KB R108C8H17O2P=R199C8H17O2P 5.7E+0008 1.000 17300.0 ! IS 363 KB R108C8H17O2P=R196C8H17O2P 1.5E+0008 1.000 14500.0 ! IS 364 KB R109C8H17O2P=R196C8H17O2P 8.6E+0008 1.000 19800.0 ! IS 365 KB R109C8H17O2P=R135C8H17O2P 9.9E+0007 1.000 10000.0 ! IS 366 KB R110C8H17O2U=R203C8H17O2P 3.3E+0009 1.000 32500.0 ! IS 367 KB R110C8H17O2U=R204C8H17O2P 5.7E+0008 1.000 25500.0 ! IS 368 KB R110C8H17O2U=R205C8H17O2P 1.5E+0008 1.000 25000.0 ! IS 369 KB R110C8H17O2U=R206C8H17O2P 3.3E+0009 1.000 32500.0 ! IS 370 KB R110C8H17O2U=R207C8H17O2P 5.7E+0008 1.000 25500.0 ! IS 371 KB R110C8H17O2U=R208C8H17O2P 9.9E+0007 1.000 22000.0 ! IS 372 KB R110C8H17O2U=R209C8H17O2P 2.5E+0007 1.000 24000.0 ! IS 373 KB R111C8H17O2U=R210C8H17O2P 3.3E+0009 1.000 32500.0 ! IS 374 KB R111C8H17O2U=R179C8H17O2P 8.6E+0008 1.000 28500.0 ! IS 375 KB R111C8H17O2U=R211C8H17O2P 3.3E+0009 1.000 32500.0 ! IS 376 KB R111C8H17O2U=R212C8H17O2P 5.7E+0008 1.000 25500.0 ! IS 377 KB R111C8H17O2U=R213C8H17O2P 9.9E+0007 1.000 22000.0 ! IS 378 KB R111C8H17O2U=R214C8H17O2P 1.7E+0007 1.000 21000.0 ! IS 379 KB R112C8H17O2U=R158C8H17O2P 5.0E+0009 1.000 35500.0 ! IS 380 KB R112C8H17O2U=R215C8H17O2P 3.3E+0009 1.000 32500.0 ! IS 381 KB R112C8H17O2U=R216C8H17O2P 5.7E+0008 1.000 25500.0 ! IS 382 KB R112C8H17O2U=R217C8H17O2P 9.9E+0007 1.000 22000.0 ! IS 383 KB R112C8H17O2U=R218C8H17O2P 1.7E+0007 1.000 21000.0 ! IS 384 KB R114C10H21O2P=R119C10H21O2P 8.6E+0008 1.000 19800.0 ! IS 385 KB R114C10H21O2P=R121C10H21O2P 8.5E+0006 1.000 13400.0 ! IS 386 KB R116C10H21O2P=R121C10H21O2P 1.5E+0006 1.000 16900.0 ! IS 387 KB R229C3H7O2U=R122C3H7O2P 1.0E+0010 1.000 33500.0 ! IS 388 KB R231C4H9O2U=R124C4H9O2P 8.6E+0008 1.000 26500.0 ! IS 389 KB R124C4H9O2P=R143C4H9O2P 8.6E+0008 1.000 19800.0 ! IS 390 KB R125C7H15O2P=R128C7H15O2P 5.7E+0008 1.000 17300.0 ! IS 391 KB R125C7H15O2P=R233C7H15O2P 9.9E+0007 1.000 12000.0 ! IS 392 KB R125C7H15O2P=R193C7H15O2P 2.5E+0007 1.000 19900.0 ! IS 393 KB R126C7H15O2P=R233C7H15O2P 5.7E+0008 1.000 17300.0 ! IS 394 KB R126C7H15O2P=R193C7H15O2P 1.5E+0008 1.000 14500.0 ! IS 395 KB R127C7H15O2P=R193C7H15O2P 8.6E+0008 1.000 19800.0 ! IS 396 KB R127C7H15O2P=R155C7H15O2P 5.7E+0008 1.000 15300.0 ! IS 397 KB R128C7H15O2P=R155C7H15O2P 9.9E+0007 1.000 10000.0 ! IS 398 KB R129C7H15O2U=R237C7H15O2P 6.7E+0009 1.000 32500.0 ! IS 399 KB R129C7H15O2U=R238C7H15O2P 1.1E+0009 1.000 25500.0 ! IS 400 KB R129C7H15O2U=R239C7H15O2P 3.0E+0008 1.000 25000.0 ! IS 401 KB R130C7H15O2U=R240C7H15O2P 3.3E+0009 1.000 32500.0 ! IS 402 KB R130C7H15O2U=R186C7H15O2P 8.6E+0008 1.000 28500.0 ! IS 403 KB R130C7H15O2U=R241C7H15O2P 3.3E+0009 1.000 32500.0 ! IS 404 KB R130C7H15O2U=R242C7H15O2P 5.7E+0008 1.000 25500.0 ! IS 405 KB R130C7H15O2U=R243C7H15O2P 9.9E+0007 1.000 22000.0 ! IS 406 KB R130C7H15O2U=R244C7H15O2P 2.5E+0007 1.000 24000.0 ! IS 407 KB R131C7H15O2U=R177C7H15O2P 5.0E+0009 1.000 35500.0 ! IS 408 KB R131C7H15O2U=R245C7H15O2P 3.3E+0009 1.000 32500.0 ! IS 409 KB R131C7H15O2U=R246C7H15O2P 5.7E+0008 1.000 25500.0 ! IS 410 KB R131C7H15O2U=R247C7H15O2P 9.9E+0007 1.000 22000.0 ! IS 411 KB R131C7H15O2U=R248C7H15O2P 1.7E+0007 1.000 21000.0 ! IS 412 KB R133C10H21O2P=R142C10H21O2P 8.5E+0006 1.000 13400.0 ! IS 413 KB R135C8H17O2P=R198C8H17O2P 1.7E+0007 1.000 23400.0 ! IS 414 KB R135C8H17O2P=R199C8H17O2P 2.9E+0006 1.000 26900.0 ! IS 415 KB R137C10H21O2P=R142C10H21O2P 1.5E+0006 1.000 16900.0 ! IS 416 KB R231C4H9O2U=R143C4H9O2P 5.0E+0009 1.000 33500.0 ! IS 417 KB R259C5H11O2U=R145C5H11O2P 1.7E+0009 1.000 26500.0 ! IS 418 KB R145C5H11O2P=R260C5H11O2P 5.7E+0008 1.000 17300.0 ! IS 419 KB R146C6H13O2P=R149C6H13O2P 5.7E+0008 1.000 17300.0 ! IS 420 KB R146C6H13O2P=R191C6H13O2P 1.5E+0008 1.000 14500.0 ! IS 421 KB R147C6H13O2P=R191C6H13O2P 8.6E+0008 1.000 19800.0 ! IS 422 KB R148C6H13O2P=R174C6H13O2P 5.7E+0008 1.000 15300.0 ! IS 423 KB R149C6H13O2P=R174C6H13O2P 9.9E+0007 1.000 10000.0 ! IS 424 KB R150C6H13O2U=R265C6H13O2P 3.3E+0009 1.000 32500.0 ! IS 425 KB R150C6H13O2U=R165C6H13O2P 8.6E+0008 1.000 28500.0 ! IS 426 KB R150C6H13O2U=R266C6H13O2P 3.3E+0009 1.000 32500.0 ! IS 427 KB R150C6H13O2U=R267C6H13O2P 5.7E+0008 1.000 25500.0 ! IS 428 KB R150C6H13O2U=R250C6H13O2P 1.5E+0008 1.000 25000.0 ! IS 429 KB R151C6H13O2U=R184C6H13O2P 5.0E+0009 1.000 35500.0 ! IS 430 KB R151C6H13O2U=R268C6H13O2P 3.3E+0009 1.000 32500.0 ! IS 431 KB R151C6H13O2U=R269C6H13O2P 5.7E+0008 1.000 25500.0 ! IS 432 KB R151C6H13O2U=R270C6H13O2P 9.9E+0007 1.000 22000.0 ! IS 433 KB R151C6H13O2U=R222C6H13O2P 2.5E+0007 1.000 24000.0 ! IS 434 KB R153C10H21O2P=R157C10H21O2P 8.5E+0006 1.000 13400.0 ! IS 435 KB R155C7H15O2P=R233C7H15O2P 1.7E+0007 1.000 23400.0 ! IS 436 KB R155C7H15O2P=R193C7H15O2P 4.4E+0006 1.000 29400.0 ! IS 437 KB R157C10H21O2P=R160C10H21O2P 4.4E+0006 1.000 29400.0 ! IS 438 KB R158C8H17O2P=R216C8H17O2P 5.7E+0008 1.000 17300.0 ! IS 439 KB R158C8H17O2P=R217C8H17O2P 9.9E+0007 1.000 12000.0 ! IS 440 KB R158C8H17O2P=R218C8H17O2P 1.7E+0007 1.000 17400.0 ! IS 441 KB R158C8H17O2P=R275C8H17O2P 2.9E+0006 1.000 20900.0 ! IS 442 KB R170C5H11O2U=R163C5H11O2P 5.0E+0009 1.000 33500.0 ! IS 443 KB R163C5H11O2P=R278C5H11O2P 5.7E+0008 1.000 17300.0 ! IS 444 KB R163C5H11O2P=R220C5H11O2P 1.5E+0008 1.000 14500.0 ! IS 445 KB R165C6H13O2P=R266C6H13O2P 5.7E+0008 1.000 17300.0 ! IS 446 KB R165C6H13O2P=R267C6H13O2P 9.9E+0007 1.000 12000.0 ! IS 447 KB R165C6H13O2P=R250C6H13O2P 2.5E+0007 1.000 19900.0 ! IS 448 KB R166C5H11O2P=R169C5H11O2P 8.6E+0008 1.000 19800.0 ! IS 449 KB R168C5H11O2P=R182C5H11O2P 5.7E+0008 1.000 15300.0 ! IS 450 KB R169C5H11O2P=R182C5H11O2P 9.9E+0007 1.000 10000.0 ! IS 451 KB R170C5H11O2U=R284C5H11O2P 3.3E+0009 1.000 32500.0 ! IS 452 KB R170C5H11O2U=R278C5H11O2P 5.7E+0008 1.000 25500.0 ! IS 453 KB R170C5H11O2U=R220C5H11O2P 1.5E+0008 1.000 25000.0 ! IS 454 KB R172C10H21O2P=R176C10H21O2P 8.5E+0006 1.000 13400.0 ! IS 455 KB R174C6H13O2P=R191C6H13O2P 2.5E+0007 1.000 25900.0 ! IS 456 KB R177C7H15O2P=R246C7H15O2P 5.7E+0008 1.000 17300.0 ! IS 457 KB R177C7H15O2P=R247C7H15O2P 9.9E+0007 1.000 12000.0 ! IS 458 KB R177C7H15O2P=R248C7H15O2P 1.7E+0007 1.000 17400.0 ! IS 459 KB R177C7H15O2P=R224C7H15O2P 4.4E+0006 1.000 23400.0 ! IS 460 KB R179C8H17O2P=R211C8H17O2P 5.7E+0008 1.000 17300.0 ! IS 461 KB R179C8H17O2P=R212C8H17O2P 9.9E+0007 1.000 12000.0 ! IS 462 KB R179C8H17O2P=R213C8H17O2P 1.7E+0007 1.000 17400.0 ! IS 463 KB R179C8H17O2P=R214C8H17O2P 2.9E+0006 1.000 20900.0 ! IS 464 KB R184C6H13O2P=R269C6H13O2P 5.7E+0008 1.000 17300.0 ! IS 465 KB R184C6H13O2P=R270C6H13O2P 9.9E+0007 1.000 12000.0 ! IS 466 KB R184C6H13O2P=R222C6H13O2P 2.5E+0007 1.000 19900.0 ! IS 467 KB R186C7H15O2P=R241C7H15O2P 5.7E+0008 1.000 17300.0 ! IS 468 KB R186C7H15O2P=R242C7H15O2P 9.9E+0007 1.000 12000.0 ! IS 469 KB R186C7H15O2P=R243C7H15O2P 1.7E+0007 1.000 17400.0 ! IS 470 KB R186C7H15O2P=R244C7H15O2P 4.4E+0006 1.000 23400.0 ! IS 471 KB R203C8H17O2P=R207C8H17O2P 5.7E+0008 1.000 17300.0 ! IS 472 KB R203C8H17O2P=R208C8H17O2P 9.9E+0007 1.000 12000.0 ! IS 473 KB R203C8H17O2P=R209C8H17O2P 2.5E+0007 1.000 19900.0 ! IS 474 KB R204C8H17O2P=R206C8H17O2P 5.7E+0008 1.000 17300.0 ! IS 475 KB R204C8H17O2P=R207C8H17O2P 9.9E+0007 1.000 12000.0 ! IS 476 KB R204C8H17O2P=R208C8H17O2P 1.7E+0007 1.000 17400.0 ! IS 477 KB R204C8H17O2P=R209C8H17O2P 4.4E+0006 1.000 23400.0 ! IS 478 KB R205C8H17O2P=R301C8H17O2P 2.9E+0008 1.000 13300.0 ! IS 479 KB R205C8H17O2P=R206C8H17O2P 9.9E+0007 1.000 12000.0 ! IS 480 KB R205C8H17O2P=R207C8H17O2P 1.7E+0007 1.000 17400.0 ! IS 481 KB R205C8H17O2P=R208C8H17O2P 2.9E+0006 1.000 20900.0 ! IS 482 KB R206C8H17O2P=R209C8H17O2P 8.6E+0008 1.000 19800.0 ! IS 483 KB R208C8H17O2P=R301C8H17O2P 2.9E+0008 1.000 13300.0 ! IS 484 KB R209C8H17O2P=R301C8H17O2P 4.9E+0007 1.000 8000.0 ! IS 485 KB R210C8H17O2P=R212C8H17O2P 5.7E+0008 1.000 17300.0 ! IS 486 KB R210C8H17O2P=R213C8H17O2P 9.9E+0007 1.000 12000.0 ! IS 487 KB R210C8H17O2P=R214C8H17O2P 1.7E+0007 1.000 17400.0 ! IS 488 KB R210C8H17O2P=R254C8H17O2P 4.4E+0006 1.000 23400.0 ! IS 489 KB R211C8H17O2P=R214C8H17O2P 5.7E+0008 1.000 17300.0 ! IS 490 KB R211C8H17O2P=R254C8H17O2P 1.5E+0008 1.000 14500.0 ! IS 491 KB R212C8H17O2P=R254C8H17O2P 8.6E+0008 1.000 19800.0 ! IS 492 KB R213C8H17O2P=R310C8H17O2P 2.9E+0008 1.000 13300.0 ! IS 493 KB R214C8H17O2P=R310C8H17O2P 4.9E+0007 1.000 8000.0 ! IS 494 KB R215C8H17O2P=R218C8H17O2P 5.7E+0008 1.000 17300.0 ! IS 495 KB R215C8H17O2P=R275C8H17O2P 9.9E+0007 1.000 12000.0 ! IS 496 KB R215C8H17O2P=R226C8H17O2P 2.5E+0007 1.000 19900.0 ! IS 497 KB R216C8H17O2P=R275C8H17O2P 5.7E+0008 1.000 17300.0 ! IS 498 KB R216C8H17O2P=R226C8H17O2P 1.5E+0008 1.000 14500.0 ! IS 499 KB R217C8H17O2P=R226C8H17O2P 8.6E+0008 1.000 19800.0 ! IS 500 KB R217C8H17O2P=R315C8H17O2P 2.9E+0008 1.000 13300.0 ! IS 501 KB R218C8H17O2P=R315C8H17O2P 4.9E+0007 1.000 8000.0 ! IS 502 KB R220C5H11O2P=R318C5H11O2P 2.9E+0008 1.000 13300.0 ! IS 503 KB R222C6H13O2P=R268C6H13O2P 5.7E+0008 1.000 17300.0 ! IS 504 KB R222C6H13O2P=R320C6H13O2P 4.9E+0007 1.000 8000.0 ! IS 505 KB R224C7H15O2P=R246C7H15O2P 5.7E+0008 1.000 17300.0 ! IS 506 KB R224C7H15O2P=R245C7H15O2P 9.9E+0007 1.000 12000.0 ! IS 507 KB R224C7H15O2P=R322C7H15O2P 8.5E+0006 1.000 13400.0 ! IS 508 KB R226C8H17O2P=R315C8H17O2P 1.5E+0006 1.000 16900.0 ! IS 509 KB R231C4H9O2U=R325C4H9O2P 3.3E+0009 1.000 32500.0 ! IS 510 KB R237C7H15O2P=R238C7H15O2P 5.7E+0008 1.000 17300.0 ! IS 511 KB R237C7H15O2P=R239C7H15O2P 1.5E+0008 1.000 14500.0 ! IS 512 KB R238C7H15O2P=R239C7H15O2P 2.5E+0007 1.000 19900.0 ! IS 513 KB R239C7H15O2P=R331C7H15O2P 2.9E+0008 1.000 13300.0 ! IS 514 KB R240C7H15O2P=R242C7H15O2P 5.7E+0008 1.000 17300.0 ! IS 515 KB R240C7H15O2P=R243C7H15O2P 9.9E+0007 1.000 12000.0 ! IS 516 KB R240C7H15O2P=R244C7H15O2P 2.5E+0007 1.000 19900.0 ! IS 517 KB R241C7H15O2P=R244C7H15O2P 8.6E+0008 1.000 19800.0 ! IS 518 KB R243C7H15O2P=R336C7H15O2P 2.9E+0008 1.000 13300.0 ! IS 519 KB R244C7H15O2P=R336C7H15O2P 4.9E+0007 1.000 8000.0 ! IS 520 KB R245C7H15O2P=R248C7H15O2P 5.7E+0008 1.000 17300.0 ! IS 521 KB R247C7H15O2P=R322C7H15O2P 2.9E+0008 1.000 13300.0 ! IS 522 KB R248C7H15O2P=R322C7H15O2P 4.9E+0007 1.000 8000.0 ! IS 523 KB R250C6H13O2P=R343C6H13O2P 2.9E+0008 1.000 13300.0 ! IS 524 KB R250C6H13O2P=R265C6H13O2P 9.9E+0007 1.000 12000.0 ! IS 525 KB R254C8H17O2P=R310C8H17O2P 8.5E+0006 1.000 13400.0 ! IS 526 KB R259C5H11O2U=R260C5H11O2P 6.7E+0009 1.000 32500.0 ! IS 527 KB R265C6H13O2P=R267C6H13O2P 5.7E+0008 1.000 17300.0 ! IS 528 KB R270C6H13O2P=R320C6H13O2P 2.9E+0008 1.000 13300.0 ! IS 529 KB R275C8H17O2P=R315C8H17O2P 8.5E+0006 1.000 13400.0 ! IS 530 KB ! Decomposition of OOQOOH into branching agents: R90C3H7O4UP=>R2OH+C3H6O3KP 5.0E+0009 1.000 35500.0 ! 531 KB DUPLICATE R90C3H7O4UP=>R2OH+C3H6O3KP 3.3E+0009 1.000 30500.0 ! 532 KB DUPLICATE R91C3H7O4UP=>R2OH+C3H6O3KP 3.3E+0009 1.000 32500.0 ! 533 KB DUPLICATE R91C3H7O4UP=>R2OH+C3H6O3KP 5.7E+0008 1.000 23500.0 ! 534 KB DUPLICATE R92C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 30500.0 ! 535 KB DUPLICATE R92C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 536 KB DUPLICATE R92C4H9O4UP=>R2OH+C4H8O3KP 8.6E+0008 1.000 28500.0 ! 537 KB DUPLICATE R93C4H9O4UP=>R2OH+C4H8O3KP 5.0E+0009 1.000 35500.0 ! 538 KB DUPLICATE R93C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 539 KB DUPLICATE R93C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 23500.0 ! 540 KB DUPLICATE R94C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 32500.0 ! 541 KB DUPLICATE R94C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 25500.0 ! 542 KB DUPLICATE R94C4H9O4UP=>R2OH+C4H8O3KP 9.9E+0007 1.000 20000.0 ! 543 KB DUPLICATE R96C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 30500.0 ! 544 KB DUPLICATE R96C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 545 KB DUPLICATE R96C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 546 KB DUPLICATE R96C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 547 KB DUPLICATE R96C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 548 KB DUPLICATE R100C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 549 KB DUPLICATE R100C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 23500.0 ! 550 KB DUPLICATE R100C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 551 KB DUPLICATE R100C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 552 KB DUPLICATE R100C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 553 KB DUPLICATE R100C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 554 KB DUPLICATE R102C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 555 KB DUPLICATE R102C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 556 KB DUPLICATE R102C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 20000.0 ! 557 KB DUPLICATE R102C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 558 KB DUPLICATE R102C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 559 KB DUPLICATE R102C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 560 KB DUPLICATE R102C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 561 KB DUPLICATE R105C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 562 KB DUPLICATE R105C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 563 KB DUPLICATE R105C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 564 KB DUPLICATE R105C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 19000.0 ! 565 KB DUPLICATE R105C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 566 KB DUPLICATE R105C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 567 KB DUPLICATE R105C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 568 KB DUPLICATE R105C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 569 KB DUPLICATE R113C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0009 1.000 27500.0 ! 570 KB DUPLICATE R113C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 571 KB DUPLICATE R113C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 572 KB DUPLICATE R113C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 573 KB DUPLICATE R115C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0009 1.000 27500.0 ! 574 KB DUPLICATE R115C10H21O4UP=>R2OH+C10H20O3KP 8.6E+0008 1.000 28500.0 ! 575 KB DUPLICATE R115C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 576 KB DUPLICATE R115C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 577 KB DUPLICATE R115C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 578 KB DUPLICATE R115C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 579 KB DUPLICATE R118C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 580 KB DUPLICATE R118C10H21O4UP=>R2OH+C10H20O3KP 2.9E+0008 1.000 20500.0 ! 581 KB DUPLICATE R118C10H21O4UP=>R2OH+C10H20O3KP 1.5E+0008 1.000 25000.0 ! 582 KB DUPLICATE R118C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 583 KB DUPLICATE R118C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 584 KB DUPLICATE R118C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 585 KB DUPLICATE R118C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 586 KB DUPLICATE R120C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 587 KB DUPLICATE R120C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 588 KB DUPLICATE R120C10H21O4UP=>R2OH+C10H20O3KP 4.9E+0007 1.000 17000.0 ! 589 KB DUPLICATE R120C10H21O4UP=>R2OH+C10H20O3KP 2.5E+0007 1.000 24000.0 ! 590 KB DUPLICATE R120C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 591 KB DUPLICATE R120C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 592 KB DUPLICATE R120C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 593 KB DUPLICATE R120C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 594 KB DUPLICATE R123C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 595 KB DUPLICATE R123C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 596 KB DUPLICATE R123C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 597 KB DUPLICATE R123C10H21O4UP=>R2OH+C10H20O3KP 2.5E+0007 1.000 24000.0 ! 598 KB DUPLICATE R123C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 599 KB DUPLICATE R123C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 600 KB DUPLICATE R123C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 601 KB DUPLICATE R123C10H21O4UP=>R2OH+C10H20O3KP 8.5E+0006 1.000 16000.0 ! 602 KB DUPLICATE R132C10H21O4UP=>R2OH+C10H20O3KP 5.0E+0009 1.000 35500.0 ! 603 KB DUPLICATE R132C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0009 1.000 27500.0 ! 604 KB DUPLICATE R132C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 605 KB DUPLICATE R132C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 606 KB DUPLICATE R132C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 607 KB DUPLICATE R134C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 608 KB DUPLICATE R134C10H21O4UP=>R2OH+C10H20O3KP 2.9E+0008 1.000 20500.0 ! 609 KB DUPLICATE R134C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 610 KB DUPLICATE R134C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 611 KB DUPLICATE R136C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0009 1.000 27500.0 ! 612 KB DUPLICATE R136C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 613 KB DUPLICATE R136C10H21O4UP=>R2OH+C10H20O3KP 1.5E+0008 1.000 25000.0 ! 614 KB DUPLICATE R136C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 615 KB DUPLICATE R136C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 616 KB DUPLICATE R136C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 617 KB DUPLICATE R136C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 618 KB DUPLICATE R139C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 619 KB DUPLICATE R139C10H21O4UP=>R2OH+C10H20O3KP 2.9E+0008 1.000 20500.0 ! 620 KB DUPLICATE R139C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 621 KB DUPLICATE R139C10H21O4UP=>R2OH+C10H20O3KP 2.5E+0007 1.000 24000.0 ! 622 KB DUPLICATE R139C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 623 KB DUPLICATE R139C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 624 KB DUPLICATE R139C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 625 KB DUPLICATE R139C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 626 KB DUPLICATE R141C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 627 KB DUPLICATE R141C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 628 KB DUPLICATE R141C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 629 KB DUPLICATE R141C10H21O4UP=>R2OH+C10H20O3KP 2.5E+0007 1.000 24000.0 ! 630 KB DUPLICATE R141C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 631 KB DUPLICATE R141C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 632 KB DUPLICATE R141C10H21O4UP=>R2OH+C10H20O3KP 4.9E+0007 1.000 17000.0 ! 633 KB DUPLICATE R141C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 634 KB DUPLICATE R144C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 635 KB DUPLICATE R144C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 636 KB DUPLICATE R144C10H21O4UP=>R2OH+C10H20O3KP 1.5E+0008 1.000 25000.0 ! 637 KB DUPLICATE R144C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 638 KB DUPLICATE R144C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 639 KB DUPLICATE R144C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 640 KB DUPLICATE R144C10H21O4UP=>R2OH+C10H20O3KP 8.5E+0006 1.000 16000.0 ! 641 KB DUPLICATE R152C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 642 KB DUPLICATE R152C10H21O4UP=>R2OH+C10H20O3KP 8.6E+0008 1.000 28500.0 ! 643 KB DUPLICATE R152C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0009 1.000 27500.0 ! 644 KB DUPLICATE R152C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 645 KB DUPLICATE R152C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 646 KB DUPLICATE R152C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 647 KB DUPLICATE R154C10H21O4UP=>R2OH+C10H20O3KP 5.0E+0009 1.000 35500.0 ! 648 KB DUPLICATE R154C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 649 KB DUPLICATE R154C10H21O4UP=>R2OH+C10H20O3KP 2.9E+0008 1.000 20500.0 ! 650 KB DUPLICATE R154C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 651 KB DUPLICATE R154C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 652 KB DUPLICATE R156C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 653 KB DUPLICATE R156C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 654 KB DUPLICATE R156C10H21O4UP=>R2OH+C10H20O3KP 4.9E+0007 1.000 17000.0 ! 655 KB DUPLICATE R156C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 656 KB DUPLICATE R159C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0009 1.000 27500.0 ! 657 KB DUPLICATE R159C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 658 KB DUPLICATE R159C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 659 KB DUPLICATE R159C10H21O4UP=>R2OH+C10H20O3KP 2.5E+0007 1.000 24000.0 ! 660 KB DUPLICATE R159C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 661 KB DUPLICATE R159C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 662 KB DUPLICATE R159C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 663 KB DUPLICATE R159C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 664 KB DUPLICATE R161C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 665 KB DUPLICATE R161C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 666 KB DUPLICATE R161C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 667 KB DUPLICATE R161C10H21O4UP=>R2OH+C10H20O3KP 2.5E+0007 1.000 24000.0 ! 668 KB DUPLICATE R161C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 669 KB DUPLICATE R161C10H21O4UP=>R2OH+C10H20O3KP 2.9E+0008 1.000 20500.0 ! 670 KB DUPLICATE R161C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 671 KB DUPLICATE R161C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 672 KB DUPLICATE R162C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 32500.0 ! 673 KB DUPLICATE R162C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 674 KB DUPLICATE R162C10H21O4UP=>R2OH+C10H20O3KP 1.5E+0008 1.000 25000.0 ! 675 KB DUPLICATE R162C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 32500.0 ! 676 KB DUPLICATE R162C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 677 KB DUPLICATE R162C10H21O4UP=>R2OH+C10H20O3KP 4.9E+0007 1.000 17000.0 ! 678 KB DUPLICATE R162C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 679 KB DUPLICATE R164C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 680 KB DUPLICATE R164C10H21O4UP=>R2OH+C10H20O3KP 8.6E+0008 1.000 28500.0 ! 681 KB DUPLICATE R164C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 682 KB DUPLICATE R164C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 683 KB DUPLICATE R164C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 684 KB DUPLICATE R164C10H21O4UP=>R2OH+C10H20O3KP 8.5E+0006 1.000 16000.0 ! 685 KB DUPLICATE R171C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 686 KB DUPLICATE R171C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 687 KB DUPLICATE R171C10H21O4UP=>R2OH+C10H20O3KP 1.5E+0008 1.000 25000.0 ! 688 KB DUPLICATE R171C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0009 1.000 27500.0 ! 689 KB DUPLICATE R171C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 690 KB DUPLICATE R171C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 691 KB DUPLICATE R171C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 692 KB DUPLICATE R173C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 693 KB DUPLICATE R173C10H21O4UP=>R2OH+C10H20O3KP 8.6E+0008 1.000 28500.0 ! 694 KB DUPLICATE R173C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 695 KB DUPLICATE R173C10H21O4UP=>R2OH+C10H20O3KP 2.9E+0008 1.000 20500.0 ! 696 KB DUPLICATE R173C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 697 KB DUPLICATE R173C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 698 KB DUPLICATE R175C10H21O4UP=>R2OH+C10H20O3KP 5.0E+0009 1.000 35500.0 ! 699 KB DUPLICATE R175C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 700 KB DUPLICATE R175C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 701 KB DUPLICATE R175C10H21O4UP=>R2OH+C10H20O3KP 4.9E+0007 1.000 17000.0 ! 702 KB DUPLICATE R175C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 703 KB DUPLICATE R178C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 704 KB DUPLICATE R178C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 705 KB DUPLICATE R178C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 706 KB DUPLICATE R178C10H21O4UP=>R2OH+C10H20O3KP 8.5E+0006 1.000 16000.0 ! 707 KB DUPLICATE R180C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 32500.0 ! 708 KB DUPLICATE R180C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 25500.0 ! 709 KB DUPLICATE R180C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 22000.0 ! 710 KB DUPLICATE R180C10H21O4UP=>R2OH+C10H20O3KP 2.5E+0007 1.000 24000.0 ! 711 KB DUPLICATE R180C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0009 1.000 27500.0 ! 712 KB DUPLICATE R180C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 713 KB DUPLICATE R180C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 714 KB DUPLICATE R180C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 715 KB DUPLICATE R181C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 716 KB DUPLICATE R181C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 717 KB DUPLICATE R181C10H21O4UP=>R2OH+C10H20O3KP 1.5E+0008 1.000 25000.0 ! 718 KB DUPLICATE R181C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 719 KB DUPLICATE R181C10H21O4UP=>R2OH+C10H20O3KP 2.9E+0008 1.000 20500.0 ! 720 KB DUPLICATE R181C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 721 KB DUPLICATE R181C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 722 KB DUPLICATE R183C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 723 KB DUPLICATE R183C10H21O4UP=>R2OH+C10H20O3KP 8.6E+0008 1.000 28500.0 ! 724 KB DUPLICATE R183C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 725 KB DUPLICATE R183C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 726 KB DUPLICATE R183C10H21O4UP=>R2OH+C10H20O3KP 4.9E+0007 1.000 17000.0 ! 727 KB DUPLICATE R183C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 728 KB DUPLICATE R185C10H21O4UP=>R2OH+C10H20O3KP 5.0E+0009 1.000 35500.0 ! 729 KB DUPLICATE R185C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 730 KB DUPLICATE R185C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 731 KB DUPLICATE R185C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 732 KB DUPLICATE R185C10H21O4UP=>R2OH+C10H20O3KP 8.5E+0006 1.000 16000.0 ! 733 KB DUPLICATE R187C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 734 KB DUPLICATE R187C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 25500.0 ! 735 KB DUPLICATE R187C4H9O4UP=>R2OH+C4H8O3KP 1.5E+0008 1.000 25000.0 ! 736 KB DUPLICATE R188C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 737 KB DUPLICATE R188C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 738 KB DUPLICATE R188C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 739 KB DUPLICATE R188C10H21O4UP=>R2OH+C10H20O3KP 2.5E+0007 1.000 24000.0 ! 740 KB DUPLICATE R188C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 741 KB DUPLICATE R188C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 742 KB DUPLICATE R188C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 743 KB DUPLICATE R188C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 744 KB DUPLICATE R189C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 745 KB DUPLICATE R189C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 746 KB DUPLICATE R189C10H21O4UP=>R2OH+C10H20O3KP 1.5E+0008 1.000 25000.0 ! 747 KB DUPLICATE R189C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 748 KB DUPLICATE R189C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 749 KB DUPLICATE R189C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 750 KB DUPLICATE R189C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 751 KB DUPLICATE R190C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 752 KB DUPLICATE R190C10H21O4UP=>R2OH+C10H20O3KP 8.6E+0008 1.000 28500.0 ! 753 KB DUPLICATE R190C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 754 KB DUPLICATE R190C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 755 KB DUPLICATE R190C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 756 KB DUPLICATE R190C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 757 KB DUPLICATE R192C10H21O4UP=>R2OH+C10H20O3KP 5.0E+0009 1.000 35500.0 ! 758 KB DUPLICATE R192C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 759 KB DUPLICATE R192C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 760 KB DUPLICATE R192C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 761 KB DUPLICATE R192C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 762 KB DUPLICATE R194C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 763 KB DUPLICATE R194C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 764 KB DUPLICATE R194C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 765 KB DUPLICATE R194C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 766 KB DUPLICATE R195C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 767 KB DUPLICATE R195C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 768 KB DUPLICATE R195C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 769 KB DUPLICATE R195C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 770 KB DUPLICATE R197C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 30500.0 ! 771 KB DUPLICATE R197C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 772 KB DUPLICATE R197C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 773 KB DUPLICATE R197C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 774 KB DUPLICATE R197C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 775 KB DUPLICATE R200C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 776 KB DUPLICATE R200C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 23500.0 ! 777 KB DUPLICATE R200C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 778 KB DUPLICATE R200C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 779 KB DUPLICATE R200C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 780 KB DUPLICATE R200C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 781 KB DUPLICATE R201C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 782 KB DUPLICATE R201C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 783 KB DUPLICATE R201C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 20000.0 ! 784 KB DUPLICATE R201C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 785 KB DUPLICATE R201C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 786 KB DUPLICATE R201C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 787 KB DUPLICATE R201C8H17O4UP=>R2OH+C8H16O3KP 2.5E+0007 1.000 24000.0 ! 788 KB DUPLICATE R202C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 789 KB DUPLICATE R202C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 790 KB DUPLICATE R202C8H17O4UP=>R2OH+C8H16O3KP 1.5E+0008 1.000 25000.0 ! 791 KB DUPLICATE R202C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 792 KB DUPLICATE R202C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 793 KB DUPLICATE R202C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 794 KB DUPLICATE R202C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 19000.0 ! 795 KB DUPLICATE R219C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 796 KB DUPLICATE R219C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 797 KB DUPLICATE R219C10H21O4UP=>R2OH+C10H20O3KP 1.5E+0008 1.000 25000.0 ! 798 KB DUPLICATE R219C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 799 KB DUPLICATE R219C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 800 KB DUPLICATE R219C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 801 KB DUPLICATE R219C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 802 KB DUPLICATE R221C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 803 KB DUPLICATE R221C10H21O4UP=>R2OH+C10H20O3KP 8.6E+0008 1.000 28500.0 ! 804 KB DUPLICATE R221C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 805 KB DUPLICATE R221C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 806 KB DUPLICATE R221C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 807 KB DUPLICATE R221C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 808 KB DUPLICATE R223C10H21O4UP=>R2OH+C10H20O3KP 5.0E+0009 1.000 35500.0 ! 809 KB DUPLICATE R223C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 810 KB DUPLICATE R223C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 811 KB DUPLICATE R223C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 22000.0 ! 812 KB DUPLICATE R223C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 813 KB DUPLICATE R225C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 814 KB DUPLICATE R225C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 815 KB DUPLICATE R225C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 816 KB DUPLICATE R225C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 817 KB DUPLICATE R227C10H21O4UP=>R2OH+C10H20O3KP 5.0E+0009 1.000 35500.0 ! 818 KB DUPLICATE R227C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 819 KB DUPLICATE R227C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 820 KB DUPLICATE R227C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 821 KB DUPLICATE R227C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 822 KB DUPLICATE R228C3H7O4UP=>R2OH+C3H6O3KP 1.7E+0009 1.000 27500.0 ! 823 KB DUPLICATE R228C3H7O4UP=>R2OH+C3H6O3KP 8.6E+0008 1.000 28500.0 ! 824 KB DUPLICATE R230C4H9O4UP=>R2OH+C4H8O3KP 3.3E+0009 1.000 32500.0 ! 825 KB DUPLICATE R230C4H9O4UP=>R2OH+C4H8O3KP 2.9E+0008 1.000 20500.0 ! 826 KB DUPLICATE R230C4H9O4UP=>R2OH+C4H8O3KP 1.5E+0008 1.000 25000.0 ! 827 KB DUPLICATE R232C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 30500.0 ! 828 KB DUPLICATE R232C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 829 KB DUPLICATE R232C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 830 KB DUPLICATE R232C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 831 KB DUPLICATE R232C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 832 KB DUPLICATE R234C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 833 KB DUPLICATE R234C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 23500.0 ! 834 KB DUPLICATE R234C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 835 KB DUPLICATE R234C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 836 KB DUPLICATE R234C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 837 KB DUPLICATE R234C7H15O4UP=>R2OH+C7H14O3KP 2.5E+0007 1.000 24000.0 ! 838 KB DUPLICATE R235C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 839 KB DUPLICATE R235C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 840 KB DUPLICATE R235C7H15O4UP=>R2OH+C7H14O3KP 1.5E+0008 1.000 25000.0 ! 841 KB DUPLICATE R235C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 842 KB DUPLICATE R235C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 843 KB DUPLICATE R235C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 20000.0 ! 844 KB DUPLICATE R236C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 845 KB DUPLICATE R236C7H15O4UP=>R2OH+C7H14O3KP 8.6E+0008 1.000 28500.0 ! 846 KB DUPLICATE R236C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 847 KB DUPLICATE R236C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 848 KB DUPLICATE R236C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 849 KB DUPLICATE R236C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 19000.0 ! 850 KB DUPLICATE R249C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 851 KB DUPLICATE R249C10H21O4UP=>R2OH+C10H20O3KP 8.6E+0008 1.000 28500.0 ! 852 KB DUPLICATE R249C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 32500.0 ! 853 KB DUPLICATE R249C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 25500.0 ! 854 KB DUPLICATE R249C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 855 KB DUPLICATE R249C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 856 KB DUPLICATE R251C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 857 KB DUPLICATE R251C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 858 KB DUPLICATE R251C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 859 KB DUPLICATE R251C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 860 KB DUPLICATE R252C10H21O4UP=>R2OH+C10H20O3KP 5.0E+0009 1.000 35500.0 ! 861 KB DUPLICATE R252C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 862 KB DUPLICATE R252C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 863 KB DUPLICATE R252C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 864 KB DUPLICATE R252C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 865 KB DUPLICATE R253C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 866 KB DUPLICATE R253C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 867 KB DUPLICATE R253C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 868 KB DUPLICATE R253C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 869 KB DUPLICATE R255C3H7O4UP=>R2OH+C3H6O3KP 3.3E+0009 1.000 32500.0 ! 870 KB DUPLICATE R255C3H7O4UP=>R2OH+C3H6O3KP 8.6E+0008 1.000 28500.0 ! 871 KB DUPLICATE R256C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 872 KB DUPLICATE R256C10H21O4UP=>R2OH+C10H20O3KP 8.6E+0008 1.000 28500.0 ! 873 KB DUPLICATE R256C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 874 KB DUPLICATE R256C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 875 KB DUPLICATE R256C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 876 KB DUPLICATE R256C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 877 KB DUPLICATE R257C4H9O4UP=>R2OH+C4H8O3KP 1.7E+0009 1.000 27500.0 ! 878 KB DUPLICATE R257C4H9O4UP=>R2OH+C4H8O3KP 5.7E+0008 1.000 25500.0 ! 879 KB DUPLICATE R257C4H9O4UP=>R2OH+C4H8O3KP 1.5E+0008 1.000 25000.0 ! 880 KB DUPLICATE R258C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 881 KB DUPLICATE R258C5H11O4UP=>R2OH+C5H10O3KP 2.9E+0008 1.000 20500.0 ! 882 KB DUPLICATE R258C5H11O4UP=>R2OH+C5H10O3KP 9.9E+0007 1.000 22000.0 ! 883 KB DUPLICATE R258C5H11O4UP=>R2OH+C5H10O3KP 2.5E+0007 1.000 24000.0 ! 884 KB DUPLICATE R261C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 30500.0 ! 885 KB DUPLICATE R261C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 32500.0 ! 886 KB DUPLICATE R261C6H13O4UP=>R2OH+C6H12O3KP 5.7E+0008 1.000 25500.0 ! 887 KB DUPLICATE R261C6H13O4UP=>R2OH+C6H12O3KP 9.9E+0007 1.000 22000.0 ! 888 KB DUPLICATE R261C6H13O4UP=>R2OH+C6H12O3KP 2.5E+0007 1.000 24000.0 ! 889 KB DUPLICATE R262C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 32500.0 ! 890 KB DUPLICATE R262C6H13O4UP=>R2OH+C6H12O3KP 5.7E+0008 1.000 23500.0 ! 891 KB DUPLICATE R262C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 32500.0 ! 892 KB DUPLICATE R262C6H13O4UP=>R2OH+C6H12O3KP 5.7E+0008 1.000 25500.0 ! 893 KB DUPLICATE R262C6H13O4UP=>R2OH+C6H12O3KP 1.5E+0008 1.000 25000.0 ! 894 KB DUPLICATE R263C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 32500.0 ! 895 KB DUPLICATE R263C6H13O4UP=>R2OH+C6H12O3KP 8.6E+0008 1.000 28500.0 ! 896 KB DUPLICATE R263C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 32500.0 ! 897 KB DUPLICATE R263C6H13O4UP=>R2OH+C6H12O3KP 5.7E+0008 1.000 25500.0 ! 898 KB DUPLICATE R263C6H13O4UP=>R2OH+C6H12O3KP 9.9E+0007 1.000 20000.0 ! 899 KB DUPLICATE R264C6H13O4UP=>R2OH+C6H12O3KP 5.0E+0009 1.000 35500.0 ! 900 KB DUPLICATE R264C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 32500.0 ! 901 KB DUPLICATE R264C6H13O4UP=>R2OH+C6H12O3KP 5.7E+0008 1.000 25500.0 ! 902 KB DUPLICATE R264C6H13O4UP=>R2OH+C6H12O3KP 9.9E+0007 1.000 22000.0 ! 903 KB DUPLICATE R264C6H13O4UP=>R2OH+C6H12O3KP 1.7E+0007 1.000 19000.0 ! 904 KB DUPLICATE R271C10H21O4UP=>R2OH+C10H20O3KP 5.0E+0009 1.000 35500.0 ! 905 KB DUPLICATE R271C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 906 KB DUPLICATE R271C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 907 KB DUPLICATE R271C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 908 KB DUPLICATE R271C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 909 KB DUPLICATE R272C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 910 KB DUPLICATE R272C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 911 KB DUPLICATE R272C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 912 KB DUPLICATE R272C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 913 KB DUPLICATE R273C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 914 KB DUPLICATE R273C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 915 KB DUPLICATE R273C10H21O4UP=>R2OH+C10H20O3KP 1.5E+0008 1.000 25000.0 ! 916 KB DUPLICATE R273C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 917 KB DUPLICATE R273C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 918 KB DUPLICATE R273C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 919 KB DUPLICATE R273C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 920 KB DUPLICATE R274C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0009 1.000 27500.0 ! 921 KB DUPLICATE R274C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 922 KB DUPLICATE R274C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 923 KB DUPLICATE R274C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 924 KB DUPLICATE R276C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 925 KB DUPLICATE R276C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 926 KB DUPLICATE R276C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 927 KB DUPLICATE R276C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 928 KB DUPLICATE R277C5H11O4UP=>R2OH+C5H10O3KP 1.7E+0009 1.000 27500.0 ! 929 KB DUPLICATE R277C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 25500.0 ! 930 KB DUPLICATE R277C5H11O4UP=>R2OH+C5H10O3KP 9.9E+0007 1.000 22000.0 ! 931 KB DUPLICATE R277C5H11O4UP=>R2OH+C5H10O3KP 2.5E+0007 1.000 24000.0 ! 932 KB DUPLICATE R279C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 32500.0 ! 933 KB DUPLICATE R279C6H13O4UP=>R2OH+C6H12O3KP 2.9E+0008 1.000 20500.0 ! 934 KB DUPLICATE R279C6H13O4UP=>R2OH+C6H12O3KP 9.9E+0007 1.000 22000.0 ! 935 KB DUPLICATE R279C6H13O4UP=>R2OH+C6H12O3KP 1.7E+0007 1.000 21000.0 ! 936 KB DUPLICATE R280C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 30500.0 ! 937 KB DUPLICATE R280C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 938 KB DUPLICATE R280C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 25500.0 ! 939 KB DUPLICATE R280C5H11O4UP=>R2OH+C5H10O3KP 1.5E+0008 1.000 25000.0 ! 940 KB DUPLICATE R281C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 941 KB DUPLICATE R281C5H11O4UP=>R2OH+C5H10O3KP 8.6E+0008 1.000 28500.0 ! 942 KB DUPLICATE R281C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 943 KB DUPLICATE R281C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 23500.0 ! 944 KB DUPLICATE R282C5H11O4UP=>R2OH+C5H10O3KP 5.0E+0009 1.000 35500.0 ! 945 KB DUPLICATE R282C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 946 KB DUPLICATE R282C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 25500.0 ! 947 KB DUPLICATE R282C5H11O4UP=>R2OH+C5H10O3KP 9.9E+0007 1.000 20000.0 ! 948 KB DUPLICATE R283C5H11O4UP=>R2OH+C5H10O3KP 9.9E+0007 1.000 32500.0 ! 949 KB DUPLICATE R283C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 25500.0 ! 950 KB DUPLICATE R283C5H11O4UP=>R2OH+C5H10O3KP 9.9E+0007 1.000 22000.0 ! 951 KB DUPLICATE R283C5H11O4UP=>R2OH+C5H10O3KP 1.7E+0007 1.000 19000.0 ! 952 KB DUPLICATE R285C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 953 KB DUPLICATE R285C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 954 KB DUPLICATE R285C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 955 KB DUPLICATE R285C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 956 KB DUPLICATE R286C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 32500.0 ! 957 KB DUPLICATE R286C6H13O4UP=>R2OH+C6H12O3KP 5.7E+0008 1.000 25500.0 ! 958 KB DUPLICATE R286C6H13O4UP=>R2OH+C6H12O3KP 9.9E+0007 1.000 22000.0 ! 959 KB DUPLICATE R286C6H13O4UP=>R2OH+C6H12O3KP 1.7E+0007 1.000 21000.0 ! 960 KB DUPLICATE R287C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 961 KB DUPLICATE R287C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 962 KB DUPLICATE R287C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 963 KB DUPLICATE R287C10H21O4UP=>R2OH+C10H20O3KP 2.5E+0007 1.000 24000.0 ! 964 KB DUPLICATE R287C10H21O4UP=>R2OH+C10H20O3KP 3.3E+0009 1.000 32500.0 ! 965 KB DUPLICATE R287C10H21O4UP=>R2OH+C10H20O3KP 5.7E+0008 1.000 25500.0 ! 966 KB DUPLICATE R287C10H21O4UP=>R2OH+C10H20O3KP 9.9E+0007 1.000 22000.0 ! 967 KB DUPLICATE R287C10H21O4UP=>R2OH+C10H20O3KP 1.7E+0007 1.000 21000.0 ! 968 KB DUPLICATE R288C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0009 1.000 27500.0 ! 969 KB DUPLICATE R288C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 970 KB DUPLICATE R288C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 971 KB DUPLICATE R288C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 972 KB DUPLICATE R289C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 973 KB DUPLICATE R289C8H17O4UP=>R2OH+C8H16O3KP 2.9E+0008 1.000 20500.0 ! 974 KB DUPLICATE R289C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 975 KB DUPLICATE R289C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 976 KB DUPLICATE R290C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 977 KB DUPLICATE R290C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 25500.0 ! 978 KB DUPLICATE R290C5H11O4UP=>R2OH+C5H10O3KP 9.9E+0007 1.000 22000.0 ! 979 KB DUPLICATE R290C5H11O4UP=>R2OH+C5H10O3KP 2.5E+0007 1.000 24000.0 ! 980 KB DUPLICATE R291C6H13O4UP=>R2OH+C6H12O3KP 1.7E+0009 1.000 27500.0 ! 981 KB DUPLICATE R291C6H13O4UP=>R2OH+C6H12O3KP 5.7E+0008 1.000 25500.0 ! 982 KB DUPLICATE R291C6H13O4UP=>R2OH+C6H12O3KP 9.9E+0007 1.000 22000.0 ! 983 KB DUPLICATE R291C6H13O4UP=>R2OH+C6H12O3KP 1.7E+0007 1.000 21000.0 ! 984 KB DUPLICATE R292C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 985 KB DUPLICATE R292C7H15O4UP=>R2OH+C7H14O3KP 2.9E+0008 1.000 20500.0 ! 986 KB DUPLICATE R292C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 987 KB DUPLICATE R292C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 988 KB DUPLICATE R293C6H13O4UP=>R2OH+C6H12O3KP 1.7E+0007 1.000 32500.0 ! 989 KB DUPLICATE R293C6H13O4UP=>R2OH+C6H12O3KP 9.9E+0007 1.000 25500.0 ! 990 KB DUPLICATE R293C6H13O4UP=>R2OH+C6H12O3KP 9.9E+0007 1.000 22000.0 ! 991 KB DUPLICATE R293C6H13O4UP=>R2OH+C6H12O3KP 1.7E+0007 1.000 21000.0 ! 992 KB DUPLICATE R294C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 993 KB DUPLICATE R294C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 25500.0 ! 994 KB DUPLICATE R294C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 995 KB DUPLICATE R294C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 996 KB DUPLICATE R295C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 997 KB DUPLICATE R295C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 998 KB DUPLICATE R295C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 22000.0 ! 999 KB DUPLICATE R295C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 1000 KB DUPLICATE R296C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1001 KB DUPLICATE R296C8H17O4UP=>R2OH+C8H16O3KP 8.6E+0008 1.000 28500.0 ! 1002 KB DUPLICATE R296C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1003 KB DUPLICATE R296C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1004 KB DUPLICATE R296C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1005 KB DUPLICATE R296C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 1006 KB DUPLICATE R297C8H17O4UP=>R2OH+C8H16O3KP 5.0E+0009 1.000 35500.0 ! 1007 KB DUPLICATE R297C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1008 KB DUPLICATE R297C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1009 KB DUPLICATE R297C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1010 KB DUPLICATE R297C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 1011 KB DUPLICATE R298C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1012 KB DUPLICATE R298C8H17O4UP=>R2OH+C8H16O3KP 8.6E+0008 1.000 28500.0 ! 1013 KB DUPLICATE R298C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0009 1.000 27500.0 ! 1014 KB DUPLICATE R298C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1015 KB DUPLICATE R298C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1016 KB DUPLICATE R298C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 1017 KB DUPLICATE R299C8H17O4UP=>R2OH+C8H16O3KP 5.0E+0009 1.000 35500.0 ! 1018 KB DUPLICATE R299C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1019 KB DUPLICATE R299C8H17O4UP=>R2OH+C8H16O3KP 2.9E+0008 1.000 20500.0 ! 1020 KB DUPLICATE R299C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1021 KB DUPLICATE R299C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 1022 KB DUPLICATE R300C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1023 KB DUPLICATE R300C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1024 KB DUPLICATE R300C8H17O4UP=>R2OH+C8H16O3KP 4.9E+0007 1.000 17000.0 ! 1025 KB DUPLICATE R300C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 1026 KB DUPLICATE R302C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 32500.0 ! 1027 KB DUPLICATE R302C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 25500.0 ! 1028 KB DUPLICATE R302C8H17O4UP=>R2OH+C8H16O3KP 2.5E+0007 1.000 25000.0 ! 1029 KB DUPLICATE R302C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0009 1.000 27500.0 ! 1030 KB DUPLICATE R302C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1031 KB DUPLICATE R302C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1032 KB DUPLICATE R302C8H17O4UP=>R2OH+C8H16O3KP 2.5E+0007 1.000 24000.0 ! 1033 KB DUPLICATE R303C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1034 KB DUPLICATE R303C8H17O4UP=>R2OH+C8H16O3KP 8.6E+0008 1.000 28500.0 ! 1035 KB DUPLICATE R303C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1036 KB DUPLICATE R303C8H17O4UP=>R2OH+C8H16O3KP 2.9E+0008 1.000 20500.0 ! 1037 KB DUPLICATE R303C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1038 KB DUPLICATE R303C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 1039 KB DUPLICATE R304C8H17O4UP=>R2OH+C8H16O3KP 5.0E+0009 1.000 35500.0 ! 1040 KB DUPLICATE R304C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1041 KB DUPLICATE R304C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1042 KB DUPLICATE R304C8H17O4UP=>R2OH+C8H16O3KP 4.9E+0007 1.000 17000.0 ! 1043 KB DUPLICATE R304C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 1044 KB DUPLICATE R305C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1045 KB DUPLICATE R305C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1046 KB DUPLICATE R305C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1047 KB DUPLICATE R305C8H17O4UP=>R2OH+C8H16O3KP 8.5E+0006 1.000 16000.0 ! 1048 KB DUPLICATE R306C8H17O4UP=>R2OH+C8H16O3KP 5.0E+0009 1.000 35500.0 ! 1049 KB DUPLICATE R306C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0009 1.000 27500.0 ! 1050 KB DUPLICATE R306C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1051 KB DUPLICATE R306C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1052 KB DUPLICATE R306C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 1053 KB DUPLICATE R307C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0009 1.000 27500.0 ! 1054 KB DUPLICATE R307C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1055 KB DUPLICATE R307C8H17O4UP=>R2OH+C8H16O3KP 1.5E+0008 1.000 25000.0 ! 1056 KB DUPLICATE R307C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1057 KB DUPLICATE R307C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1058 KB DUPLICATE R307C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1059 KB DUPLICATE R307C8H17O4UP=>R2OH+C8H16O3KP 2.5E+0007 1.000 24000.0 ! 1060 KB DUPLICATE R308C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1061 KB DUPLICATE R308C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1062 KB DUPLICATE R308C8H17O4UP=>R2OH+C8H16O3KP 1.5E+0008 1.000 25000.0 ! 1063 KB DUPLICATE R308C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1064 KB DUPLICATE R308C8H17O4UP=>R2OH+C8H16O3KP 2.9E+0008 1.000 20500.0 ! 1065 KB DUPLICATE R308C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1066 KB DUPLICATE R308C8H17O4UP=>R2OH+C8H16O3KP 2.5E+0007 1.000 24000.0 ! 1067 KB DUPLICATE R309C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 32500.0 ! 1068 KB DUPLICATE R309C8H17O4UP=>R2OH+C8H16O3KP 8.6E+0008 1.000 28500.0 ! 1069 KB DUPLICATE R309C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 32500.0 ! 1070 KB DUPLICATE R309C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1071 KB DUPLICATE R309C8H17O4UP=>R2OH+C8H16O3KP 4.9E+0007 1.000 17000.0 ! 1072 KB DUPLICATE R309C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 1073 KB DUPLICATE R311C8H17O4UP=>R2OH+C8H16O3KP 5.0E+0009 1.000 35500.0 ! 1074 KB DUPLICATE R311C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1075 KB DUPLICATE R311C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1076 KB DUPLICATE R311C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1077 KB DUPLICATE R311C8H17O4UP=>R2OH+C8H16O3KP 8.5E+0006 1.000 16000.0 ! 1078 KB DUPLICATE R312C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0009 1.000 27500.0 ! 1079 KB DUPLICATE R312C8H17O4UP=>R2OH+C8H16O3KP 8.6E+0008 1.000 28500.0 ! 1080 KB DUPLICATE R312C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1081 KB DUPLICATE R312C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1082 KB DUPLICATE R312C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1083 KB DUPLICATE R312C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 1084 KB DUPLICATE R313C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1085 KB DUPLICATE R313C8H17O4UP=>R2OH+C8H16O3KP 2.9E+0008 1.000 20500.0 ! 1086 KB DUPLICATE R313C8H17O4UP=>R2OH+C8H16O3KP 1.5E+0008 1.000 25000.0 ! 1087 KB DUPLICATE R313C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1088 KB DUPLICATE R313C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1089 KB DUPLICATE R313C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1090 KB DUPLICATE R313C8H17O4UP=>R2OH+C8H16O3KP 2.5E+0007 1.000 24000.0 ! 1091 KB DUPLICATE R314C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1092 KB DUPLICATE R314C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1093 KB DUPLICATE R314C8H17O4UP=>R2OH+C8H16O3KP 1.5E+0008 1.000 25000.0 ! 1094 KB DUPLICATE R314C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1095 KB DUPLICATE R314C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1096 KB DUPLICATE R314C8H17O4UP=>R2OH+C8H16O3KP 4.9E+0007 1.000 17000.0 ! 1097 KB DUPLICATE R314C8H17O4UP=>R2OH+C8H16O3KP 2.5E+0007 1.000 24000.0 ! 1098 KB DUPLICATE R316C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1099 KB DUPLICATE R316C8H17O4UP=>R2OH+C8H16O3KP 8.6E+0008 1.000 28500.0 ! 1100 KB DUPLICATE R316C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1101 KB DUPLICATE R316C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1102 KB DUPLICATE R316C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1103 KB DUPLICATE R316C8H17O4UP=>R2OH+C8H16O3KP 8.5E+0006 1.000 16000.0 ! 1104 KB DUPLICATE R317C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 1105 KB DUPLICATE R317C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 25500.0 ! 1106 KB DUPLICATE R317C5H11O4UP=>R2OH+C5H10O3KP 4.9E+0007 1.000 17000.0 ! 1107 KB DUPLICATE R317C5H11O4UP=>R2OH+C5H10O3KP 2.5E+0007 1.000 24000.0 ! 1108 KB DUPLICATE R319C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 32500.0 ! 1109 KB DUPLICATE R319C6H13O4UP=>R2OH+C6H12O3KP 5.7E+0008 1.000 25500.0 ! 1110 KB DUPLICATE R319C6H13O4UP=>R2OH+C6H12O3KP 9.9E+0007 1.000 22000.0 ! 1111 KB DUPLICATE R319C6H13O4UP=>R2OH+C6H12O3KP 8.5E+0006 1.000 16000.0 ! 1112 KB DUPLICATE R321C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 1113 KB DUPLICATE R321C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 1114 KB DUPLICATE R321C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 1115 KB DUPLICATE R321C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 1116 KB DUPLICATE R323C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1117 KB DUPLICATE R323C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1118 KB DUPLICATE R323C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1119 KB DUPLICATE R323C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 1120 KB DUPLICATE R327C7H15O4UP=>R2OH+C7H14O3KP 5.0E+0009 1.000 35500.0 ! 1121 KB DUPLICATE R327C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 1122 KB DUPLICATE R327C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 1123 KB DUPLICATE R327C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 1124 KB DUPLICATE R327C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 1125 KB DUPLICATE R328C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 1126 KB DUPLICATE R328C7H15O4UP=>R2OH+C7H14O3KP 8.6E+0008 1.000 28500.0 ! 1127 KB DUPLICATE R328C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0009 1.000 27500.0 ! 1128 KB DUPLICATE R328C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 1129 KB DUPLICATE R328C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 1130 KB DUPLICATE R328C7H15O4UP=>R2OH+C7H14O3KP 2.5E+0007 1.000 24000.0 ! 1131 KB DUPLICATE R329C7H15O4UP=>R2OH+C7H14O3KP 5.0E+0009 1.000 35500.0 ! 1132 KB DUPLICATE R329C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 1133 KB DUPLICATE R329C7H15O4UP=>R2OH+C7H14O3KP 2.9E+0008 1.000 20500.0 ! 1134 KB DUPLICATE R329C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 1135 KB DUPLICATE R329C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 1136 KB DUPLICATE R330C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 1137 KB DUPLICATE R330C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 1138 KB DUPLICATE R330C7H15O4UP=>R2OH+C7H14O3KP 4.9E+0007 1.000 17000.0 ! 1139 KB DUPLICATE R330C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 1140 KB DUPLICATE R332C7H15O4UP=>R2OH+C7H14O3KP 5.0E+0009 1.000 35500.0 ! 1141 KB DUPLICATE R332C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0009 1.000 27500.0 ! 1142 KB DUPLICATE R332C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 1143 KB DUPLICATE R332C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 1144 KB DUPLICATE R332C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 1145 KB DUPLICATE R333C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 1146 KB DUPLICATE R333C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 1147 KB DUPLICATE R333C7H15O4UP=>R2OH+C7H14O3KP 1.5E+0008 1.000 25000.0 ! 1148 KB DUPLICATE R333C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0009 1.000 27500.0 ! 1149 KB DUPLICATE R333C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 1150 KB DUPLICATE R333C7H15O4UP=>R2OH+C7H14O3KP 1.5E+0008 1.000 25000.0 ! 1151 KB DUPLICATE R334C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 32500.0 ! 1152 KB DUPLICATE R334C7H15O4UP=>R2OH+C7H14O3KP 2.5E+0007 1.000 28500.0 ! 1153 KB DUPLICATE R334C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 1154 KB DUPLICATE R334C7H15O4UP=>R2OH+C7H14O3KP 2.9E+0008 1.000 20500.0 ! 1155 KB DUPLICATE R334C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 1156 KB DUPLICATE R334C7H15O4UP=>R2OH+C7H14O3KP 2.5E+0007 1.000 24000.0 ! 1157 KB DUPLICATE R335C7H15O4UP=>R2OH+C7H14O3KP 5.0E+0009 1.000 35500.0 ! 1158 KB DUPLICATE R335C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 1159 KB DUPLICATE R335C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 1160 KB DUPLICATE R335C7H15O4UP=>R2OH+C7H14O3KP 4.9E+0007 1.000 17000.0 ! 1161 KB DUPLICATE R335C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 1162 KB DUPLICATE R337C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 1163 KB DUPLICATE R337C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 1164 KB DUPLICATE R337C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 1165 KB DUPLICATE R337C7H15O4UP=>R2OH+C7H14O3KP 8.5E+0006 1.000 16000.0 ! 1166 KB DUPLICATE R338C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0009 1.000 27500.0 ! 1167 KB DUPLICATE R338C7H15O4UP=>R2OH+C7H14O3KP 8.6E+0008 1.000 28500.0 ! 1168 KB DUPLICATE R338C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 1169 KB DUPLICATE R338C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 1170 KB DUPLICATE R338C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 1171 KB DUPLICATE R338C7H15O4UP=>R2OH+C7H14O3KP 2.5E+0007 1.000 24000.0 ! 1172 KB DUPLICATE R339C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 1173 KB DUPLICATE R339C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 1174 KB DUPLICATE R339C7H15O4UP=>R2OH+C7H14O3KP 1.5E+0008 1.000 25000.0 ! 1175 KB DUPLICATE R339C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 1176 KB DUPLICATE R339C7H15O4UP=>R2OH+C7H14O3KP 2.9E+0008 1.000 20500.0 ! 1177 KB DUPLICATE R339C7H15O4UP=>R2OH+C7H14O3KP 1.5E+0008 1.000 25000.0 ! 1178 KB DUPLICATE R340C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 1179 KB DUPLICATE R340C7H15O4UP=>R2OH+C7H14O3KP 8.6E+0008 1.000 28500.0 ! 1180 KB DUPLICATE R340C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 1181 KB DUPLICATE R340C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 1182 KB DUPLICATE R340C7H15O4UP=>R2OH+C7H14O3KP 4.9E+0007 1.000 17000.0 ! 1183 KB DUPLICATE R340C7H15O4UP=>R2OH+C7H14O3KP 2.5E+0007 1.000 24000.0 ! 1184 KB DUPLICATE R341C7H15O4UP=>R2OH+C7H14O3KP 5.0E+0009 1.000 35500.0 ! 1185 KB DUPLICATE R341C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 32500.0 ! 1186 KB DUPLICATE R341C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 1187 KB DUPLICATE R341C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 1188 KB DUPLICATE R341C7H15O4UP=>R2OH+C7H14O3KP 8.5E+0006 1.000 16000.0 ! 1189 KB DUPLICATE R342C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 32500.0 ! 1190 KB DUPLICATE R342C6H13O4UP=>R2OH+C6H12O3KP 5.7E+0008 1.000 25500.0 ! 1191 KB DUPLICATE R342C6H13O4UP=>R2OH+C6H12O3KP 4.9E+0007 1.000 17000.0 ! 1192 KB DUPLICATE R342C6H13O4UP=>R2OH+C6H12O3KP 1.7E+0007 1.000 21000.0 ! 1193 KB DUPLICATE R344C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1194 KB DUPLICATE R344C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1195 KB DUPLICATE R344C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1196 KB DUPLICATE R344C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 1197 KB DUPLICATE R346C5H11O4UP=>R2OH+C5H10O3KP 5.0E+0009 1.000 35500.0 ! 1198 KB DUPLICATE R346C5H11O4UP=>R2OH+C5H10O3KP 1.7E+0009 1.000 27500.0 ! 1199 KB DUPLICATE R346C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 25500.0 ! 1200 KB DUPLICATE R346C5H11O4UP=>R2OH+C5H10O3KP 1.5E+0008 1.000 25000.0 ! 1201 KB DUPLICATE R347C6H13O4UP=>R2OH+C6H12O3KP 5.0E+0009 1.000 35500.0 ! 1202 KB DUPLICATE R347C6H13O4UP=>R2OH+C6H12O3KP 1.7E+0009 1.000 27500.0 ! 1203 KB DUPLICATE R347C6H13O4UP=>R2OH+C6H12O3KP 5.7E+0008 1.000 25500.0 ! 1204 KB DUPLICATE R347C6H13O4UP=>R2OH+C6H12O3KP 9.9E+0007 1.000 22000.0 ! 1205 KB DUPLICATE R347C6H13O4UP=>R2OH+C6H12O3KP 2.5E+0007 1.000 24000.0 ! 1206 KB DUPLICATE R348C6H13O4UP=>R2OH+C6H12O3KP 5.7E+0008 1.000 32500.0 ! 1207 KB DUPLICATE R348C6H13O4UP=>R2OH+C6H12O3KP 1.5E+0008 1.000 28500.0 ! 1208 KB DUPLICATE R348C6H13O4UP=>R2OH+C6H12O3KP 1.7E+0009 1.000 27500.0 ! 1209 KB DUPLICATE R348C6H13O4UP=>R2OH+C6H12O3KP 5.7E+0008 1.000 25500.0 ! 1210 KB DUPLICATE R348C6H13O4UP=>R2OH+C6H12O3KP 1.5E+0008 1.000 25000.0 ! 1211 KB DUPLICATE R349C6H13O4UP=>R2OH+C6H12O3KP 5.0E+0009 1.000 35500.0 ! 1212 KB DUPLICATE R349C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 32500.0 ! 1213 KB DUPLICATE R349C6H13O4UP=>R2OH+C6H12O3KP 2.9E+0008 1.000 20500.0 ! 1214 KB DUPLICATE R349C6H13O4UP=>R2OH+C6H12O3KP 9.9E+0007 1.000 22000.0 ! 1215 KB DUPLICATE R349C6H13O4UP=>R2OH+C6H12O3KP 2.5E+0007 1.000 24000.0 ! 1216 KB DUPLICATE R350C6H13O4UP=>R2OH+C6H12O3KP 1.7E+0009 1.000 27500.0 ! 1217 KB DUPLICATE R350C6H13O4UP=>R2OH+C6H12O3KP 8.6E+0008 1.000 28500.0 ! 1218 KB DUPLICATE R350C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 32500.0 ! 1219 KB DUPLICATE R350C6H13O4UP=>R2OH+C6H12O3KP 5.7E+0008 1.000 25500.0 ! 1220 KB DUPLICATE R350C6H13O4UP=>R2OH+C6H12O3KP 1.5E+0008 1.000 25000.0 ! 1221 KB DUPLICATE R351C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 32500.0 ! 1222 KB DUPLICATE R351C6H13O4UP=>R2OH+C6H12O3KP 8.6E+0008 1.000 28500.0 ! 1223 KB DUPLICATE R351C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 32500.0 ! 1224 KB DUPLICATE R351C6H13O4UP=>R2OH+C6H12O3KP 2.9E+0008 1.000 20500.0 ! 1225 KB DUPLICATE R351C6H13O4UP=>R2OH+C6H12O3KP 1.5E+0008 1.000 25000.0 ! 1226 KB DUPLICATE R352C6H13O4UP=>R2OH+C6H12O3KP 2.5E+0007 1.000 35500.0 ! 1227 KB DUPLICATE R352C6H13O4UP=>R2OH+C6H12O3KP 5.7E+0008 1.000 32500.0 ! 1228 KB DUPLICATE R352C6H13O4UP=>R2OH+C6H12O3KP 5.7E+0008 1.000 25500.0 ! 1229 KB DUPLICATE R352C6H13O4UP=>R2OH+C6H12O3KP 4.9E+0007 1.000 17000.0 ! 1230 KB DUPLICATE R352C6H13O4UP=>R2OH+C6H12O3KP 2.5E+0007 1.000 24000.0 ! 1231 KB DUPLICATE R353C8H17O4UP=>R2OH+C8H16O3KP 5.0E+0009 1.000 35500.0 ! 1232 KB DUPLICATE R353C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 32500.0 ! 1233 KB DUPLICATE R353C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 25500.0 ! 1234 KB DUPLICATE R353C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1235 KB DUPLICATE R353C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 1236 KB DUPLICATE R354C5H11O4UP=>R2OH+C5H10O3KP 1.5E+0008 1.000 35500.0 ! 1237 KB DUPLICATE R354C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 1238 KB DUPLICATE R354C5H11O4UP=>R2OH+C5H10O3KP 2.9E+0008 1.000 20500.0 ! 1239 KB DUPLICATE R354C5H11O4UP=>R2OH+C5H10O3KP 1.5E+0008 1.000 25000.0 ! 1240 KB DUPLICATE R355C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 1241 KB DUPLICATE R355C5H11O4UP=>R2OH+C5H10O3KP 8.6E+0008 1.000 28500.0 ! 1242 KB DUPLICATE R355C5H11O4UP=>R2OH+C5H10O3KP 1.7E+0009 1.000 27500.0 ! 1243 KB DUPLICATE R355C5H11O4UP=>R2OH+C5H10O3KP 8.6E+0008 1.000 28500.0 ! 1244 KB DUPLICATE R356C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1245 KB DUPLICATE R356C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1246 KB DUPLICATE R356C8H17O4UP=>R2OH+C8H16O3KP 1.5E+0008 1.000 25000.0 ! 1247 KB DUPLICATE R356C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1248 KB DUPLICATE R356C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1249 KB DUPLICATE R356C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1250 KB DUPLICATE R356C8H17O4UP=>R2OH+C8H16O3KP 2.5E+0007 1.000 24000.0 ! 1251 KB DUPLICATE R357C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1252 KB DUPLICATE R357C8H17O4UP=>R2OH+C8H16O3KP 8.6E+0008 1.000 28500.0 ! 1253 KB DUPLICATE R357C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1254 KB DUPLICATE R357C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1255 KB DUPLICATE R357C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1256 KB DUPLICATE R357C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 1257 KB DUPLICATE R358C8H17O4UP=>R2OH+C8H16O3KP 5.0E+0009 1.000 35500.0 ! 1258 KB DUPLICATE R358C8H17O4UP=>R2OH+C8H16O3KP 3.3E+0009 1.000 32500.0 ! 1259 KB DUPLICATE R358C8H17O4UP=>R2OH+C8H16O3KP 5.7E+0008 1.000 25500.0 ! 1260 KB DUPLICATE R358C8H17O4UP=>R2OH+C8H16O3KP 9.9E+0007 1.000 22000.0 ! 1261 KB DUPLICATE R358C8H17O4UP=>R2OH+C8H16O3KP 1.7E+0007 1.000 21000.0 ! 1262 KB DUPLICATE R359C5H11O4UP=>R2OH+C5H10O3KP 5.0E+0009 1.000 35500.0 ! 1263 KB DUPLICATE R359C5H11O4UP=>R2OH+C5H10O3KP 3.3E+0009 1.000 32500.0 ! 1264 KB DUPLICATE R359C5H11O4UP=>R2OH+C5H10O3KP 5.7E+0008 1.000 25500.0 ! 1265 KB DUPLICATE R359C5H11O4UP=>R2OH+C5H10O3KP 1.5E+0008 1.000 25000.0 ! 1266 KB DUPLICATE R360C6H13O4UP=>R2OH+C6H12O3KP 5.0E+0009 1.000 35500.0 ! 1267 KB DUPLICATE R360C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 32500.0 ! 1268 KB DUPLICATE R360C6H13O4UP=>R2OH+C6H12O3KP 5.7E+0008 1.000 25500.0 ! 1269 KB DUPLICATE R360C6H13O4UP=>R2OH+C6H12O3KP 9.9E+0007 1.000 22000.0 ! 1270 KB DUPLICATE R360C6H13O4UP=>R2OH+C6H12O3KP 2.5E+0007 1.000 24000.0 ! 1271 KB DUPLICATE R361C7H15O4UP=>R2OH+C7H14O3KP 5.0E+0009 1.000 35500.0 ! 1272 KB DUPLICATE R361C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 1273 KB DUPLICATE R361C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 1274 KB DUPLICATE R361C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 1275 KB DUPLICATE R361C7H15O4UP=>R2OH+C7H14O3KP 1.7E+0007 1.000 21000.0 ! 1276 KB DUPLICATE R362C4H9O4UP=>R2OH+C4H8O3KP 8.6E+0008 1.000 35500.0 ! 1277 KB DUPLICATE R362C4H9O4UP=>R2OH+C4H8O3KP 1.7E+0009 1.000 27500.0 ! 1278 KB DUPLICATE R362C4H9O4UP=>R2OH+C4H8O3KP 8.6E+0008 1.000 28500.0 ! 1279 KB DUPLICATE R363C7H15O4UP=>R2OH+C7H14O3KP 6.7E+0009 1.000 32500.0 ! 1280 KB DUPLICATE R363C7H15O4UP=>R2OH+C7H14O3KP 1.1E+0009 1.000 25500.0 ! 1281 KB DUPLICATE R363C7H15O4UP=>R2OH+C7H14O3KP 3.0E+0008 1.000 25000.0 ! 1282 KB DUPLICATE R363C7H15O4UP=>R2OH+C7H14O3KP 6.7E+0009 1.000 32500.0 ! 1283 KB DUPLICATE R363C7H15O4UP=>R2OH+C7H14O3KP 1.1E+0009 1.000 25500.0 ! 1284 KB DUPLICATE R363C7H15O4UP=>R2OH+C7H14O3KP 3.0E+0008 1.000 25000.0 ! 1285 KB DUPLICATE R364C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 1286 KB DUPLICATE R364C7H15O4UP=>R2OH+C7H14O3KP 8.6E+0008 1.000 28500.0 ! 1287 KB DUPLICATE R364C7H15O4UP=>R2OH+C7H14O3KP 3.3E+0009 1.000 32500.0 ! 1288 KB DUPLICATE R364C7H15O4UP=>R2OH+C7H14O3KP 5.7E+0008 1.000 25500.0 ! 1289 KB DUPLICATE R364C7H15O4UP=>R2OH+C7H14O3KP 9.9E+0007 1.000 22000.0 ! 1290 KB DUPLICATE R364C7H15O4UP=>R2OH+C7H14O3KP 2.5E+0007 1.000 24000.0 ! 1291 KB DUPLICATE R365C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 32500.0 ! 1292 KB DUPLICATE R365C6H13O4UP=>R2OH+C6H12O3KP 8.6E+0008 1.000 28500.0 ! 1293 KB DUPLICATE R365C6H13O4UP=>R2OH+C6H12O3KP 3.3E+0009 1.000 32500.0 ! 1294 KB DUPLICATE R365C6H13O4UP=>R2OH+C6H12O3KP 5.7E+0008 1.000 25500.0 ! 1295 KB DUPLICATE R365C6H13O4UP=>R2OH+C6H12O3KP 1.5E+0008 1.000 25000.0 ! 1296 KB DUPLICATE ! beta-scissions : R20C4H9=>R11C2H5+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1299 CW R20C4H9=>R1H+C4H8Y 3.0E+0013 0.000 38000.0 ! DE 1300 CN R26C10H21=>R34C8H17+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1301 CW R26C10H21=>R1H+C10H20Z 3.0E+0013 0.000 38000.0 ! DE 1302 CN R27C10H21=>R36C7H15+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1303 CW R27C10H21=>R1H+C10H20Z 3.0E+0013 0.000 38000.0 ! DE 1304 CN DUPLICATE R27C10H21=>R1H+C10H20Z 3.0E+0013 0.000 39000.0 ! DE 1305 CN DUPLICATE R28C10H21=>R38C6H13+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 1306 CW R28C10H21=>R1H+C10H20Z 3.0E+0013 0.000 38000.0 ! DE 1307 CN DUPLICATE R28C10H21=>R1H+C10H20Z 3.0E+0013 0.000 38000.0 ! DE 1308 CN DUPLICATE R28C10H21=>R4CH3+C9H18Z 2.0E+0013 0.000 31000.0 ! DE 1309 CN R29C10H21=>R1H+C10H20Z 3.0E+0013 0.000 38000.0 ! DE 1310 CN DUPLICATE R29C10H21=>R1H+C10H20Z 3.0E+0013 0.000 38000.0 ! DE 1311 CN DUPLICATE R29C10H21=>R40C5H11+C5H10 2.0E+0013 0.000 28700.0 ! DE 1312 CW R29C10H21=>R11C2H5+C8H16Z 2.0E+0013 0.000 28700.0 ! DE 1313 CW R30C10H21=>R1H+C10H20Z 3.0E+0013 0.000 38000.0 ! DE 1314 CN DUPLICATE R30C10H21=>R1H+C10H20Z 3.0E+0013 0.000 38000.0 ! DE 1315 CN DUPLICATE R30C10H21=>R20C4H9+C6H12Z 2.0E+0013 0.000 28700.0 ! DE 1316 CW R30C10H21=>R19C3H7+C7H14Z 2.0E+0013 0.000 28700.0 ! DE 1317 CW R34C8H17=>R38C6H13+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1318 CW R34C8H17=>R1H+C8H16Z 3.0E+0013 0.000 38000.0 ! DE 1319 CN R36C7H15=>R40C5H11+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1320 CW R36C7H15=>R1H+C7H14Z 3.0E+0013 0.000 38000.0 ! DE 1321 CN R38C6H13=>R20C4H9+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1322 CW R38C6H13=>R1H+C6H12Z 3.0E+0013 0.000 38000.0 ! DE 1323 CN R40C5H11=>R19C3H7+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1324 CW R40C5H11=>R1H+C5H10 3.0E+0013 0.000 38000.0 ! DE 1325 CN R42C3H7O2P=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! DE 1326 CR R44C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 1327 CR R44C4H9O2P=>R4CH3+C3H6O2PZ 2.0E+0013 0.000 31000.0 ! DE 1328 CN R46C4H9O2P=>R16C2H4OOH+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1329 CW R47C10H21O2P=>R3OOH+C10H20Z 8.5E+0012 0.000 26000.0 ! DE 1330 CR R47C10H21O2P=>R36C7H15+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 1331 CW R48C10H21O2P=>R38C6H13+C4H8O2PZ 2.0E+0013 0.000 28700.0 ! DE 1332 CW R49C10H21O2P=>R16C2H4OOH+C8H16Z 2.0E+0013 0.000 28700.0 ! DE 1333 CW R49C10H21O2P=>R40C5H11+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 1334 CW R50C10H21O2P=>R43C3H7O2P+C7H14Z 2.0E+0013 0.000 28700.0 ! DE 1335 CW R50C10H21O2P=>R20C4H9+C6H12O2PZ 2.0E+0013 0.000 28700.0 ! DE 1336 CW R52C8H17=>R19C3H7+C5H10 2.0E+0013 0.000 28700.0 ! DE 1337 CW R52C8H17=>R1H+C8H16Z 3.0E+0013 0.000 38000.0 ! DE 1338 CN DUPLICATE R52C8H17=>R1H+C8H16Z 3.0E+0013 0.000 38000.0 ! DE 1339 CN DUPLICATE R52C8H17=>R11C2H5+C6H12Z 2.0E+0013 0.000 28700.0 ! DE 1340 CW R53C8H17=>R20C4H9+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 1341 CW R53C8H17=>R1H+C8H16Z 3.0E+0013 0.000 38000.0 ! DE 1342 CN DUPLICATE R53C8H17=>R1H+C8H16Z 3.0E+0013 0.000 38000.0 ! DE 1343 CN DUPLICATE R53C8H17=>R4CH3+C7H14Z 2.0E+0013 0.000 31000.0 ! DE 1344 CN R54C8H17=>R40C5H11+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1345 CW R54C8H17=>R1H+C8H16Z 3.0E+0013 0.000 38000.0 ! DE 1346 CN DUPLICATE R54C8H17=>R1H+C8H16Z 3.0E+0013 0.000 39000.0 ! DE 1347 CN DUPLICATE R55C10H21O2P=>R3OOH+C10H20Z 8.5E+0012 0.000 26000.0 ! DE 1348 CR R56C10H21O2P=>R3OOH+C10H20Z 8.5E+0012 0.000 26000.0 ! DE 1349 CR R56C10H21O2P=>R38C6H13+C4H8O2PZ 2.0E+0013 0.000 28700.0 ! DE 1350 CW R56C10H21O2P=>R4CH3+C9H18O2PZ 2.0E+0013 0.000 31000.0 ! DE 1351 CN R57C10H21O2P=>R40C5H11+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 1352 CW R58C10H21O2P=>R122C3H7O2P+C7H14Z 2.0E+0013 0.000 28700.0 ! DE 1353 CW R58C10H21O2P=>R20C4H9+C6H12O2PZ 2.0E+0013 0.000 28700.0 ! DE 1354 CW R59C10H21O2P=>R124C4H9O2P+C6H12Z 2.0E+0013 0.000 28700.0 ! DE 1355 CW R59C10H21O2P=>R19C3H7+C7H14O2PZ 2.0E+0013 0.000 28700.0 ! DE 1356 CW R61C7H15=>R11C2H5+C5H10 4.0E+0013 0.000 28700.0 ! DE 1357 CW R61C7H15=>R1H+C7H14Z 6.0E+0013 0.000 38000.0 ! DE 1358 CN R62C7H15=>R19C3H7+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 1359 CW R62C7H15=>R4CH3+C6H12Z 2.0E+0013 0.000 31000.0 ! DE 1360 CN R62C7H15=>R1H+C7H14Z 3.0E+0013 0.000 38000.0 ! DE 1361 CN DUPLICATE R62C7H15=>R1H+C7H14Z 3.0E+0013 0.000 38000.0 ! DE 1362 CN DUPLICATE R63C7H15=>R20C4H9+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1363 CW R63C7H15=>R1H+C7H14Z 3.0E+0013 0.000 38000.0 ! DE 1364 CN DUPLICATE R63C7H15=>R1H+C7H14Z 3.0E+0013 0.000 39000.0 ! DE 1365 CN DUPLICATE R64C10H21O2P=>R3OOH+C10H20Z 8.5E+0012 0.000 26000.0 ! DE 1366 CR R64C10H21O2P=>R36C7H15+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 1367 CW R65C10H21O2P=>R135C8H17O2P+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 1368 R66C10H21O2P=>R3OOH+C10H20Z 8.5E+0012 0.000 26000.0 ! DE 1369 CR R66C10H21O2P=>R40C5H11+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 1370 CW R66C10H21O2P=>R11C2H5+C8H16O2PZ 2.0E+0013 0.000 28700.0 ! DE 1371 CW R67C10H21O2P=>R140C3H7O2P+C7H14Z 2.0E+0013 0.000 27700.0 ! DE 1372 R67C10H21O2P=>R20C4H9+C6H12O2PZ 2.0E+0013 0.000 28700.0 ! DE 1373 CW R68C10H21O2P=>R143C4H9O2P+C6H12Z 2.0E+0013 0.000 28700.0 ! DE 1374 CW R68C10H21O2P=>R19C3H7+C7H14O2PZ 2.0E+0013 0.000 28700.0 ! DE 1375 CW R69C10H21O2P=>R145C5H11O2P+C5H10 2.0E+0013 0.000 28700.0 ! DE 1376 CW R69C10H21O2P=>R11C2H5+C8H16O2PZ 2.0E+0013 0.000 28700.0 ! DE 1377 CW R71C6H13=>R11C2H5+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 1378 CW R71C6H13=>R4CH3+C5H10 2.0E+0013 0.000 31000.0 ! DE 1379 CN R71C6H13=>R1H+C6H12Z 3.0E+0013 0.000 38000.0 ! DE 1380 CN DUPLICATE R71C6H13=>R1H+C6H12Z 3.0E+0013 0.000 38000.0 ! DE 1381 CN DUPLICATE R72C6H13=>R19C3H7+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1382 CW R72C6H13=>R1H+C6H12Z 3.0E+0013 0.000 38000.0 ! DE 1383 CN DUPLICATE R72C6H13=>R1H+C6H12Z 3.0E+0013 0.000 39000.0 ! DE 1384 CN DUPLICATE R73C10H21O2P=>R3OOH+C10H20Z 8.5E+0012 0.000 26000.0 ! DE 1385 CR R73C10H21O2P=>R38C6H13+C4H8O2PZ 2.0E+0013 0.000 28700.0 ! DE 1386 CW R73C10H21O2P=>R4CH3+C9H18O2PZ 2.0E+0013 0.000 31000.0 ! DE 1387 CN R74C10H21O2P=>R155C7H15O2P+C3H6Y 2.0E+0013 0.000 27700.0 ! DE 1388 R75C10H21O2P=>R158C8H17O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1389 CW R76C10H21O2P=>R3OOH+C10H20Z 8.5E+0012 0.000 26000.0 ! DE 1390 CR R76C10H21O2P=>R20C4H9+C6H12O2PZ 2.0E+0013 0.000 28700.0 ! DE 1391 CW R76C10H21O2P=>R19C3H7+C7H14O2PZ 2.0E+0013 0.000 28700.0 ! DE 1392 CW R77C10H21O2P=>R95C4H9O2P+C6H12Z 2.0E+0013 0.000 27700.0 ! DE 1393 R77C10H21O2P=>R19C3H7+C7H14O2PZ 2.0E+0013 0.000 28700.0 ! DE 1394 CW R78C10H21O2P=>R163C5H11O2P+C5H10 2.0E+0013 0.000 28700.0 ! DE 1395 CW R78C10H21O2P=>R11C2H5+C8H16O2PZ 2.0E+0013 0.000 28700.0 ! DE 1396 CW R79C10H21O2P=>R165C6H13O2P+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 1397 CW R79C10H21O2P=>R4CH3+C9H18O2PZ 2.0E+0013 0.000 31000.0 ! DE 1398 CN R81C5H11=>R11C2H5+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1399 CW R81C5H11=>R1H+C5H10 3.0E+0013 0.000 39000.0 ! DE 1400 CN R81C5H11=>R1H+C5H10Y 3.0E+0013 0.000 38000.0 ! DE 1401 CN R82C10H21O2P=>R3OOH+C10H20Z 8.5E+0012 0.000 26000.0 ! DE 1402 CR R82C10H21O2P=>R40C5H11+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 1403 CW R82C10H21O2P=>R11C2H5+C8H16O2PZ 2.0E+0013 0.000 28700.0 ! DE 1404 CW R83C10H21O2P=>R174C6H13O2P+C4H8Y 2.0E+0013 0.000 27700.0 ! DE 1405 R83C10H21O2P=>R4CH3+C9H18O2PZ 2.0E+0013 0.000 31000.0 ! DE 1406 CN R84C10H21O2P=>R177C7H15O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1407 CW R85C10H21O2P=>R179C8H17O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1408 CW R86C10H21O2P=>R3OOH+C10H20Z 8.5E+0012 0.000 26000.0 ! DE 1409 CR R86C10H21O2P=>R20C4H9+C6H12O2PZ 2.0E+0013 0.000 28700.0 ! DE 1410 CW R86C10H21O2P=>R19C3H7+C7H14O2PZ 2.0E+0013 0.000 28700.0 ! DE 1411 CW R87C10H21O2P=>R182C5H11O2P+C5H10 2.0E+0013 0.000 27700.0 ! DE 1412 R87C10H21O2P=>R11C2H5+C8H16O2PZ 2.0E+0013 0.000 28700.0 ! DE 1413 CW R88C10H21O2P=>R184C6H13O2P+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 1414 CW R88C10H21O2P=>R4CH3+C9H18O2PZ 2.0E+0013 0.000 31000.0 ! DE 1415 CN R89C10H21O2P=>R186C7H15O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1416 CW R95C4H9O2P=>R2OH+C4H8OA 1.0E+0009 0.000 7500.0 ! DE 1417 CW R97C10H21O2P=>R46C4H9O2P+C6H12Z 2.0E+0013 0.000 28700.0 ! DE 1418 CW R97C10H21O2P=>R19C3H7+C7H14O2PZ 2.0E+0013 0.000 28700.0 ! DE 1419 CW R98C10H21O2P=>R169C5H11O2P+C5H10 2.0E+0013 0.000 28700.0 ! DE 1420 CW R98C10H21O2P=>R11C2H5+C8H16O2PZ 2.0E+0013 0.000 28700.0 ! DE 1421 CW R99C10H21O2P=>R191C6H13O2P+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 1422 CW R99C10H21O2P=>R4CH3+C9H18O2PZ 2.0E+0013 0.000 31000.0 ! DE 1423 CN R101C10H21O2P=>R193C7H15O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1424 CW R103C10H21O2P=>R2OH+C10H20OA 1.0E+0009 0.000 7500.0 ! DE 1425 CW R104C10H21O2P=>R196C8H17O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1426 CW R106C8H17O2P=>R3OOH+C8H16Z 8.5E+0012 0.000 26000.0 ! DE 1427 CR R106C8H17O2P=>R40C5H11+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 1428 CW R107C8H17O2P=>R20C4H9+C4H8O2PZ 2.0E+0013 0.000 28700.0 ! DE 1429 CW R108C8H17O2P=>R16C2H4OOH+C6H12Z 2.0E+0013 0.000 28700.0 ! DE 1430 CW R108C8H17O2P=>R19C3H7+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 1431 CW R109C8H17O2P=>R43C3H7O2P+C5H10 2.0E+0013 0.000 28700.0 ! DE 1432 CW R109C8H17O2P=>R11C2H5+C6H12O2PZ 2.0E+0013 0.000 28700.0 ! DE 1433 CW R114C10H21O2P=>R220C5H11O2P+C5H10 2.0E+0013 0.000 28700.0 ! DE 1434 CW R114C10H21O2P=>R11C2H5+C8H16O2PZ 2.0E+0013 0.000 28700.0 ! DE 1435 CW R116C10H21O2P=>R222C6H13O2P+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 1436 CW R116C10H21O2P=>R4CH3+C9H18O2PZ 2.0E+0013 0.000 31000.0 ! DE 1437 CN R117C10H21O2P=>R224C7H15O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1438 CW R119C10H21O2P=>R226C8H17O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1439 CW R121C10H21O2P=>R36C7H15+C3H6O2PY 2.0E+0013 0.000 28700.0 ! DE 1440 CW R121C10H21O2P=>R2OH+C10H20OK 1.0E+0009 0.000 7500.0 ! DE 1441 CW R122C3H7O2P=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! DE 1442 CR R125C7H15O2P=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 1443 CR R125C7H15O2P=>R20C4H9+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 1444 CW R126C7H15O2P=>R19C3H7+C4H8O2PZ 2.0E+0013 0.000 28700.0 ! DE 1445 CW R127C7H15O2P=>R16C2H4OOH+C5H10 2.0E+0013 0.000 28700.0 ! DE 1446 CW R127C7H15O2P=>R11C2H5+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 1447 CW R128C7H15O2P=>R43C3H7O2P+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 1448 CW R128C7H15O2P=>R4CH3+C6H12O2PZ 2.0E+0013 0.000 31000.0 ! DE 1449 CN R133C10H21O2P=>R250C6H13O2P+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 1450 CW R133C10H21O2P=>R4CH3+C9H18O2PZ 2.0E+0013 0.000 31000.0 ! DE 1451 CN R135C8H17O2P=>R2OH+C8H16OA 1.0E+0009 0.000 7500.0 ! DE 1452 CW R137C10H21O2P=>R244C7H15O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1453 CW R138C10H21O2P=>R254C8H17O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1454 CW R140C3H7O2P=>R2OH+C2H5CHO 1.0E+0009 0.000 7500.0 ! DE 1455 CW R142C10H21O2P=>R4CH3+C9H18O2PZ 2.0E+0013 0.000 31000.0 ! DE 1456 CN R142C10H21O2P=>R2OH+C10H20OK 1.0E+0009 0.000 7500.0 ! DE 1457 CW R142C10H21O2P=>R38C6H13+C4H8O2PY 2.0E+0013 0.000 28700.0 ! DE 1458 CW R143C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 1459 CR R145C5H11O2P=>R140C3H7O2P+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 1460 R146C6H13O2P=>R3OOH+C6H12Z 8.5E+0012 0.000 26000.0 ! DE 1461 CR R146C6H13O2P=>R19C3H7+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 1462 CW R147C6H13O2P=>R11C2H5+C4H8O2PZ 2.0E+0013 0.000 28700.0 ! DE 1463 CW R148C6H13O2P=>R16C2H4OOH+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 1464 CW R148C6H13O2P=>R4CH3+C5H10O2PZ 2.0E+0013 0.000 31000.0 ! DE 1465 CN R149C6H13O2P=>R43C3H7O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1466 CW R153C10H21O2P=>R239C7H15O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1467 CW R155C7H15O2P=>R2OH+C7H14OA 1.0E+0009 0.000 7500.0 ! DE 1468 CW R157C10H21O2P=>R40C5H11+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 1469 CW R157C10H21O2P=>R11C2H5+C8H16O2PZ 2.0E+0013 0.000 28700.0 ! DE 1470 CW R157C10H21O2P=>R2OH+C10H20OK 1.0E+0009 0.000 7500.0 ! DE 1471 CW R158C8H17O2P=>R3OOH+C8H16Z 8.5E+0012 0.000 26000.0 ! DE 1472 CR R160C10H21O2P=>R209C8H17O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1473 CW R163C5H11O2P=>R3OOH+C5H10 8.5E+0012 0.000 26000.0 ! DE 1474 CR R165C6H13O2P=>R95C4H9O2P+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 1475 R166C5H11O2P=>R3OOH+C5H10 8.5E+0012 0.000 26000.0 ! DE 1476 CR R166C5H11O2P=>R11C2H5+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 1477 CW R167C5H11O2P=>R4CH3+C4H8O2PZ 2.0E+0013 0.000 31000.0 ! DE 1478 CN R168C5H11O2P=>R16C2H4OOH+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1479 CW R169C5H11O2P=>R43C3H7O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1480 CW R172C10H21O2P=>R205C8H17O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1481 CW R174C6H13O2P=>R2OH+C6H12OA 1.0E+0009 0.000 7500.0 ! DE 1482 CW R176C10H21O2P=>R20C4H9+C6H12O2PZ 2.0E+0013 0.000 28700.0 ! DE 1483 CW R176C10H21O2P=>R19C3H7+C7H14O2PZ 2.0E+0013 0.000 28700.0 ! DE 1484 CW R176C10H21O2P=>R2OH+C10H20OK 1.0E+0009 0.000 7500.0 ! DE 1485 CW R177C7H15O2P=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 1486 CR R179C8H17O2P=>R174C6H13O2P+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 1487 R182C5H11O2P=>R2OH+C5H10OA 1.0E+0009 0.000 7500.0 ! DE 1488 CW R184C6H13O2P=>R3OOH+C6H12Z 8.5E+0012 0.000 26000.0 ! DE 1489 CR R186C7H15O2P=>R182C5H11O2P+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 1490 R191C6H13O2P=>R46C4H9O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1491 CW R193C7H15O2P=>R169C5H11O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1492 CW R196C8H17O2P=>R191C6H13O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1493 CW R198C8H17O2P=>R46C4H9O2P+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 1494 CW R198C8H17O2P=>R4CH3+C7H14O2PZ 2.0E+0013 0.000 31000.0 ! DE 1495 CN R199C8H17O2P=>R169C5H11O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1496 CW R203C8H17O2P=>R3OOH+C8H16Z 8.5E+0012 0.000 26000.0 ! DE 1497 CR R203C8H17O2P=>R20C4H9+C4H8O2PZ 2.0E+0013 0.000 28700.0 ! DE 1498 CW R203C8H17O2P=>R4CH3+C7H14O2PZ 2.0E+0013 0.000 31000.0 ! DE 1499 CN R204C8H17O2P=>R182C5H11O2P+C3H6Y 2.0E+0013 0.000 27700.0 ! DE 1500 R205C8H17O2P=>R184C6H13O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1501 CW R206C8H17O2P=>R3OOH+C8H16Z 8.5E+0012 0.000 26000.0 ! DE 1502 CR R206C8H17O2P=>R19C3H7+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 1503 CW R206C8H17O2P=>R11C2H5+C6H12O2PZ 2.0E+0013 0.000 28700.0 ! DE 1504 CW R207C8H17O2P=>R95C4H9O2P+C4H8Y 2.0E+0013 0.000 27700.0 ! DE 1505 R207C8H17O2P=>R4CH3+C7H14O2PZ 2.0E+0013 0.000 31000.0 ! DE 1506 CN R208C8H17O2P=>R163C5H11O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1507 CW R209C8H17O2P=>R165C6H13O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1508 CW R210C8H17O2P=>R3OOH+C8H16Z 8.5E+0012 0.000 26000.0 ! DE 1509 CR R210C8H17O2P=>R40C5H11+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 1510 CW R211C8H17O2P=>R3OOH+C8H16Z 8.5E+0012 0.000 26000.0 ! DE 1511 CR R211C8H17O2P=>R19C3H7+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 1512 CW R211C8H17O2P=>R11C2H5+C6H12O2PZ 2.0E+0013 0.000 28700.0 ! DE 1513 CW R212C8H17O2P=>R140C3H7O2P+C5H10 2.0E+0013 0.000 27700.0 ! DE 1514 R212C8H17O2P=>R11C2H5+C6H12O2PZ 2.0E+0013 0.000 28700.0 ! DE 1515 CW R213C8H17O2P=>R143C4H9O2P+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 1516 CW R213C8H17O2P=>R4CH3+C7H14O2PZ 2.0E+0013 0.000 31000.0 ! DE 1517 CN R214C8H17O2P=>R145C5H11O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1518 CW R215C8H17O2P=>R3OOH+C8H16Z 8.5E+0012 0.000 26000.0 ! DE 1519 CR R215C8H17O2P=>R20C4H9+C4H8O2PZ 2.0E+0013 0.000 28700.0 ! DE 1520 CW R215C8H17O2P=>R4CH3+C7H14O2PZ 2.0E+0013 0.000 31000.0 ! DE 1521 CN R216C8H17O2P=>R19C3H7+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 1522 CW R217C8H17O2P=>R122C3H7O2P+C5H10 2.0E+0013 0.000 28700.0 ! DE 1523 CW R217C8H17O2P=>R11C2H5+C6H12O2PZ 2.0E+0013 0.000 28700.0 ! DE 1524 CW R218C8H17O2P=>R124C4H9O2P+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 1525 CW R218C8H17O2P=>R4CH3+C7H14O2PZ 2.0E+0013 0.000 31000.0 ! DE 1526 CN R220C5H11O2P=>R122C3H7O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1527 CW R222C6H13O2P=>R124C4H9O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1528 CW R224C7H15O2P=>R220C5H11O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1529 CW R226C8H17O2P=>R222C6H13O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1530 CW R233C7H15O2P=>R46C4H9O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1531 CW R237C7H15O2P=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 1532 CR R237C7H15O2P=>R19C3H7+C4H8O2PZ 2.0E+0013 0.000 28700.0 ! DE 1533 CW R237C7H15O2P=>R4CH3+C6H12O2PZ 2.0E+0013 0.000 31000.0 ! DE 1534 CN R238C7H15O2P=>R95C4H9O2P+C3H6Y 2.0E+0013 0.000 27700.0 ! DE 1535 R239C7H15O2P=>R163C5H11O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1536 CW R240C7H15O2P=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 1537 CR R240C7H15O2P=>R20C4H9+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 1538 CW R241C7H15O2P=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 1539 CR R241C7H15O2P=>R11C2H5+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 1540 CW DUPLICATE R241C7H15O2P=>R11C2H5+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 1541 CW DUPLICATE R242C7H15O2P=>R140C3H7O2P+C4H8Y 2.0E+0013 0.000 27700.0 ! DE 1542 R242C7H15O2P=>R4CH3+C6H12O2PZ 2.0E+0013 0.000 31000.0 ! DE 1543 CN R243C7H15O2P=>R143C4H9O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1544 CW R244C7H15O2P=>R145C5H11O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1545 CW R245C7H15O2P=>R3OOH+C7H14Z 8.5E+0012 0.000 26000.0 ! DE 1546 CR R245C7H15O2P=>R19C3H7+C4H8O2PZ 2.0E+0013 0.000 28700.0 ! DE 1547 CW R245C7H15O2P=>R4CH3+C6H12O2PZ 2.0E+0013 0.000 31000.0 ! DE 1548 CN R246C7H15O2P=>R11C2H5+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 1549 CW R247C7H15O2P=>R122C3H7O2P+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 1550 CW R247C7H15O2P=>R4CH3+C6H12O2PZ 2.0E+0013 0.000 31000.0 ! DE 1551 CN R248C7H15O2P=>R124C4H9O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1552 CW R250C6H13O2P=>R143C4H9O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1553 CW R254C8H17O2P=>R250C6H13O2P+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1554 CW R260C5H11O2P=>R11C2H5+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 1555 CW R260C5H11O2P=>R3OOH+C5H10Y 8.5E+0012 0.000 26000.0 ! DE 1556 CR R265C6H13O2P=>R3OOH+C6H12Z 8.5E+0012 0.000 26000.0 ! DE 1557 CR R265C6H13O2P=>R19C3H7+C3H6O2PZ 2.0E+0013 0.000 28700.0 ! DE 1558 CW R266C6H13O2P=>R3OOH+C6H12Z 8.5E+0012 0.000 26000.0 ! DE 1559 CR R266C6H13O2P=>R11C2H5+C4H8O2PZ 2.0E+0013 0.000 28700.0 ! DE 1560 CW R266C6H13O2P=>R4CH3+C5H10O2PZ 2.0E+0013 0.000 31000.0 ! DE 1561 CN R267C6H13O2P=>R140C3H7O2P+C3H6Y 2.0E+0013 0.000 27700.0 ! DE 1562 R268C6H13O2P=>R3OOH+C6H12Z 8.5E+0012 0.000 26000.0 ! DE 1563 CR R268C6H13O2P=>R11C2H5+C4H8O2PZ 2.0E+0013 0.000 28700.0 ! DE 1564 CW R268C6H13O2P=>R4CH3+C5H10O2PZ 2.0E+0013 0.000 31000.0 ! DE 1565 CN R269C6H13O2P=>R4CH3+C5H10O2PZ 2.0E+0013 0.000 31000.0 ! DE 1566 CN R270C6H13O2P=>R122C3H7O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1567 CW R275C8H17O2P=>R220C5H11O2P+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1568 CW R284C5H11O2P=>R4CH3+C4H8O2PZ 2.0E+0013 0.000 31000.0 ! DE 1569 CN DUPLICATE R284C5H11O2P=>R4CH3+C4H8O2PZ 2.0E+0013 0.000 31000.0 ! DE 1570 CN DUPLICATE R284C5H11O2P=>R3OOH+C5H10Y 8.5E+0012 0.000 26000.0 ! DE 1571 CR R301C8H17O2P=>R19C3H7+C5H10O2PZ 2.0E+0013 0.000 28700.0 ! DE 1572 CW R301C8H17O2P=>R11C2H5+C6H12O2PZ 2.0E+0013 0.000 28700.0 ! DE 1573 CW R301C8H17O2P=>R2OH+C8H16OK 1.0E+0009 0.000 7500.0 ! DE 1574 CW R310C8H17O2P=>R4CH3+C7H14O2PZ 2.0E+0013 0.000 31000.0 ! DE 1575 CN R310C8H17O2P=>R20C4H9+C4H8O2PY 2.0E+0013 0.000 28700.0 ! DE 1576 CW R310C8H17O2P=>R2OH+C8H16OK 1.0E+0009 0.000 7500.0 ! DE 1577 CW R315C8H17O2P=>R40C5H11+C3H6O2PY 2.0E+0013 0.000 28700.0 ! DE 1578 CW R315C8H17O2P=>R2OH+C8H16OK 1.0E+0009 0.000 7500.0 ! DE 1579 CW R318C5H11O2P=>R11C2H5+C3H6O2PY 2.0E+0013 0.000 28700.0 ! DE 1580 CW R318C5H11O2P=>R2OH+C5H10OK 1.0E+0009 0.000 7500.0 ! DE 1581 CW R320C6H13O2P=>R19C3H7+C3H6O2PY 2.0E+0013 0.000 28700.0 ! DE 1582 CW R320C6H13O2P=>R2OH+C6H12OK 1.0E+0009 0.000 7500.0 ! DE 1583 CW R322C7H15O2P=>R20C4H9+C3H6O2PY 2.0E+0013 0.000 28700.0 ! DE 1584 CW R322C7H15O2P=>R2OH+C7H14OK 1.0E+0009 0.000 7500.0 ! DE 1585 CW R324C3H7=>R1H+C3H6Y 6.0E+0013 0.000 39000.0 ! DE 1586 CN R325C4H9O2P=>R3OOH+C4H8Y 8.5E+0012 0.000 26000.0 ! DE 1587 CR R325C4H9O2P=>R4CH3+C3H6O2PZ 2.0E+0013 0.000 31000.0 ! DE 1588 CN R326C4H9=>R4CH3+C3H6Y 2.0E+0013 0.000 31000.0 ! DE 1589 CN R326C4H9=>R1H+C4H8Y 3.0E+0013 0.000 38000.0 ! DE 1590 CN DUPLICATE R326C4H9=>R1H+C4H8Y 3.0E+0013 0.000 39000.0 ! DE 1591 CN DUPLICATE R331C7H15O2P=>R11C2H5+C5H10O2PZ 4.0E+0013 0.000 28700.0 ! DE 1592 CW R331C7H15O2P=>R2OH+C7H14OK 2.0E+0009 0.000 7500.0 ! DE 1593 CW R336C7H15O2P=>R4CH3+C6H12O2PZ 2.0E+0013 0.000 31000.0 ! DE 1594 CN R336C7H15O2P=>R19C3H7+C4H8O2PY 2.0E+0013 0.000 28700.0 ! DE 1595 CW R336C7H15O2P=>R2OH+C7H14OK 1.0E+0009 0.000 7500.0 ! DE 1596 CW R343C6H13O2P=>R4CH3+C5H10O2PZ 2.0E+0013 0.000 31000.0 ! DE 1597 CN R343C6H13O2P=>R11C2H5+C4H8O2PY 2.0E+0013 0.000 28700.0 ! DE 1598 CW R343C6H13O2P=>R2OH+C6H12OK 1.0E+0009 0.000 7500.0 ! DE 1599 CW R345C5H11=>R4CH3+C4H8Y 4.0E+0013 0.000 31000.0 ! DE 1600 CN R345C5H11=>R1H+C5H10Y 6.0E+0013 0.000 38000.0 ! DE 1601 CN R366C9H19=>R36C7H15+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1602 CW R366C9H19=>R1H+C9H18Z 3.0E+0013 0.000 38000.0 ! DE 1603 CN R43C3H7O2P=>R2OH+HCHO+C2H4Z 2.0E+0013 0.000 28700.0 ! DE 1604 CW R45C4H9O2P=>R2OH+HCHO+C3H6Y 2.0E+0013 0.000 28700.0 ! DE 1605 CW R48C10H21O2P=>R2OH+HCHO+C9H18Z 2.0E+0013 0.000 28700.0 ! DE 1606 CW R57C10H21O2P=>R2OH+CH3CHO+C8H16Z 2.0E+0013 0.000 27700.0 ! DE 1607 R107C8H17O2P=>R2OH+HCHO+C7H14Z 2.0E+0013 0.000 28700.0 ! DE 1608 CW R124C4H9O2P=>R2OH+CH3CHO+C2H4Z 2.0E+0013 0.000 27700.0 ! DE 1609 R126C7H15O2P=>R2OH+HCHO+C6H12Z 2.0E+0013 0.000 28700.0 ! DE 1610 CW R147C6H13O2P=>R2OH+HCHO+C5H10 2.0E+0013 0.000 28700.0 ! DE 1611 CW R167C5H11O2P=>R2OH+HCHO+C4H8Y 2.0E+0013 0.000 28700.0 ! DE 1612 CW R216C8H17O2P=>R2OH+CH3CHO+C6H12Z 2.0E+0013 0.000 27700.0 ! DE 1613 R246C7H15O2P=>R2OH+CH3CHO+C5H10 2.0E+0013 0.000 27700.0 ! DE 1614 R269C6H13O2P=>R2OH+CH3CHO+C4H8Y 2.0E+0013 0.000 27700.0 ! DE 1615 R278C5H11O2P=>R2OH+CH3CHO+C3H6Y 2.0E+0013 0.000 27700.0 ! DE 1616 R55C10H21O2P=>R2OH+R13CH2CHO+R34C8H17 2.0E+0013 0.000 28700.0 ! DE 1617 CW R95C4H9O2P=>R2OH+R13CH2CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 1618 CW R103C10H21O2P=>R2OH+R13CH2CHO+R34C8H17 2.0E+0013 0.000 28700.0 ! DE 1619 CW R122C3H7O2P=>R2OH+R13CH2CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 1620 CN R135C8H17O2P=>R2OH+R13CH2CHO+R38C6H13 2.0E+0013 0.000 28700.0 ! DE 1621 CW R140C3H7O2P=>R2OH+R13CH2CHO+R4CH3 2.0E+0013 0.000 31000.0 ! DE 1622 CN R143C4H9O2P=>R2OH+R13CH2CHO+R11C2H5 2.0E+0013 0.000 28700.0 ! DE 1623 CW R155C7H15O2P=>R2OH+R13CH2CHO+R40C5H11 2.0E+0013 0.000 28700.0 ! DE 1624 CW R158C8H17O2P=>R2OH+R13CH2CHO+R38C6H13 2.0E+0013 0.000 28700.0 ! DE 1625 CW R163C5H11O2P=>R2OH+R13CH2CHO+R19C3H7 2.0E+0013 0.000 28700.0 ! DE 1626 CW R174C6H13O2P=>R2OH+R13CH2CHO+R20C4H9 2.0E+0013 0.000 28700.0 ! DE 1627 CW R177C7H15O2P=>R2OH+R13CH2CHO+R40C5H11 2.0E+0013 0.000 28700.0 ! DE 1628 CW R182C5H11O2P=>R2OH+R13CH2CHO+R19C3H7 2.0E+0013 0.000 28700.0 ! DE 1629 CW R184C6H13O2P=>R2OH+R13CH2CHO+R20C4H9 2.0E+0013 0.000 28700.0 ! DE 1630 CW ! decomposition of R(.)CO free radicals ! decomposition to o-rings : R42C3H7O2P=>R2OH+C3H6OE#3 6.1E+0011 0.000 17950.0 ! OR 1631 CR R43C3H7O2P=>R2OH+C3H6OE#4 9.2E+0010 0.000 16600.0 ! OR 1632 CR R44C4H9O2P=>R2OH+C4H8OE#3 6.1E+0011 0.000 17950.0 ! OR 1633 CR R45C4H9O2P=>R2OH+C4H8OE#4 9.2E+0010 0.000 16600.0 ! OR 1634 CR R46C4H9O2P=>R2OH+C4H8OE#5 3.6E+0009 0.000 7000.0 ! OR 1635 CR R47C10H21O2P=>R2OH+C10H20OE#3 6.1E+0011 0.000 17950.0 ! OR 1636 CR R48C10H21O2P=>R2OH+C10H20OE#4 9.2E+0010 0.000 16600.0 ! OR 1637 CR R49C10H21O2P=>R2OH+C10H20OE#5 3.6E+0009 0.000 7000.0 ! OR 1638 CR R50C10H21O2P=>R2OH+C10H20OE#6 1.7E+0008 0.000 1950.0 ! OR 1639 CR R55C10H21O2P=>R2OH+C10H20OE#3 6.1E+0011 0.000 17950.0 ! OR 1640 CR R56C10H21O2P=>R2OH+C10H20OE#3 6.1E+0011 0.000 17950.0 ! OR 1641 CR R57C10H21O2P=>R2OH+C10H20OE#4 9.2E+0010 0.000 16600.0 ! OR 1642 CR R58C10H21O2P=>R2OH+C10H20OE#5 3.6E+0009 0.000 7000.0 ! OR 1643 CR R59C10H21O2P=>R2OH+C10H20OE#6 1.7E+0008 0.000 1950.0 ! OR 1644 CR R64C10H21O2P=>R2OH+C10H20OE#3 6.1E+0011 0.000 17950.0 ! OR 1645 CR R65C10H21O2P=>R2OH+C10H20OE#4 9.2E+0010 0.000 16600.0 ! OR 1646 CR R66C10H21O2P=>R2OH+C10H20OE#3 6.1E+0011 0.000 17950.0 ! OR 1647 CR R67C10H21O2P=>R2OH+C10H20OE#4 9.2E+0010 0.000 16600.0 ! OR 1648 CR R68C10H21O2P=>R2OH+C10H20OE#5 3.6E+0009 0.000 7000.0 ! OR 1649 CR R69C10H21O2P=>R2OH+C10H20OE#6 1.7E+0008 0.000 1950.0 ! OR 1650 CR R73C10H21O2P=>R2OH+C10H20OE#3 6.1E+0011 0.000 17950.0 ! OR 1651 CR R74C10H21O2P=>R2OH+C10H20OE#4 9.2E+0010 0.000 16600.0 ! OR 1652 CR R75C10H21O2P=>R2OH+C10H20OE#5 3.6E+0009 0.000 7000.0 ! OR 1653 CR R76C10H21O2P=>R2OH+C10H20OE#3 6.1E+0011 0.000 17950.0 ! OR 1654 CR R77C10H21O2P=>R2OH+C10H20OE#4 9.2E+0010 0.000 16600.0 ! OR 1655 CR R78C10H21O2P=>R2OH+C10H20OE#5 3.6E+0009 0.000 7000.0 ! OR 1656 CR R79C10H21O2P=>R2OH+C10H20OE#6 1.7E+0008 0.000 1950.0 ! OR 1657 CR R82C10H21O2P=>R2OH+C10H20OE#3 6.1E+0011 0.000 17950.0 ! OR 1658 CR R83C10H21O2P=>R2OH+C10H20OE#4 9.2E+0010 0.000 16600.0 ! OR 1659 CR R84C10H21O2P=>R2OH+C10H20OE#5 3.6E+0009 0.000 7000.0 ! OR 1660 CR R85C10H21O2P=>R2OH+C10H20OE#6 1.7E+0008 0.000 1950.0 ! OR 1661 CR R86C10H21O2P=>R2OH+C10H20OE#3 6.1E+0011 0.000 17950.0 ! OR 1662 CR R87C10H21O2P=>R2OH+C10H20OE#4 9.2E+0010 0.000 16600.0 ! OR 1663 CR R88C10H21O2P=>R2OH+C10H20OE#5 3.6E+0009 0.000 7000.0 ! OR 1664 CR R89C10H21O2P=>R2OH+C10H20OE#6 1.7E+0008 0.000 1950.0 ! OR 1665 CR R106C8H17O2P=>R2OH+C8H16OE#3 6.1E+0011 0.000 17950.0 ! OR 1666 CR R107C8H17O2P=>R2OH+C8H16OE#4 9.2E+0010 0.000 16600.0 ! OR 1667 CR R108C8H17O2P=>R2OH+C8H16OE#5 3.6E+0009 0.000 7000.0 ! OR 1668 CR R109C8H17O2P=>R2OH+C8H16OE#6 1.7E+0008 0.000 1950.0 ! OR 1669 CR R122C3H7O2P=>R2OH+C3H6OE#3 6.1E+0011 0.000 17950.0 ! OR 1670 CR R124C4H9O2P=>R2OH+C4H8OE#4 9.2E+0010 0.000 16600.0 ! OR 1671 CR R125C7H15O2P=>R2OH+C7H14OE#3 6.1E+0011 0.000 17950.0 ! OR 1672 CR R126C7H15O2P=>R2OH+C7H14OE#4 9.2E+0010 0.000 16600.0 ! OR 1673 CR R127C7H15O2P=>R2OH+C7H14OE#5 3.6E+0009 0.000 7000.0 ! OR 1674 CR R128C7H15O2P=>R2OH+C7H14OE#6 1.7E+0008 0.000 1950.0 ! OR 1675 CR R143C4H9O2P=>R2OH+C4H8OE#3 6.1E+0011 0.000 17950.0 ! OR 1676 CR R145C5H11O2P=>R2OH+C5H10OE#4 9.2E+0010 0.000 16600.0 ! OR 1677 CR R146C6H13O2P=>R2OH+C6H12OE#3 6.1E+0011 0.000 17950.0 ! OR 1678 CR R147C6H13O2P=>R2OH+C6H12OE#4 9.2E+0010 0.000 16600.0 ! OR 1679 CR R148C6H13O2P=>R2OH+C6H12OE#5 3.6E+0009 0.000 7000.0 ! OR 1680 CR R149C6H13O2P=>R2OH+C6H12OE#6 1.7E+0008 0.000 1950.0 ! OR 1681 CR R158C8H17O2P=>R2OH+C8H16OE#3 6.1E+0011 0.000 17950.0 ! OR 1682 CR R163C5H11O2P=>R2OH+C5H10OE#3 6.1E+0011 0.000 17950.0 ! OR 1683 CR R165C6H13O2P=>R2OH+C6H12OE#4 9.2E+0010 0.000 16600.0 ! OR 1684 CR R166C5H11O2P=>R2OH+C5H10OE#3 6.1E+0011 0.000 17950.0 ! OR 1685 CR R167C5H11O2P=>R2OH+C5H10OE#4 9.2E+0010 0.000 16600.0 ! OR 1686 CR R168C5H11O2P=>R2OH+C5H10OE#5 3.6E+0009 0.000 7000.0 ! OR 1687 CR R169C5H11O2P=>R2OH+C5H10OE#6 1.7E+0008 0.000 1950.0 ! OR 1688 CR R177C7H15O2P=>R2OH+C7H14OE#3 6.1E+0011 0.000 17950.0 ! OR 1689 CR R179C8H17O2P=>R2OH+C8H16OE#4 9.2E+0010 0.000 16600.0 ! OR 1690 CR R184C6H13O2P=>R2OH+C6H12OE#3 6.1E+0011 0.000 17950.0 ! OR 1691 CR R186C7H15O2P=>R2OH+C7H14OE#4 9.2E+0010 0.000 16600.0 ! OR 1692 CR R203C8H17O2P=>R2OH+C8H16OE#3 6.1E+0011 0.000 17950.0 ! OR 1693 CR R204C8H17O2P=>R2OH+C8H16OE#4 9.2E+0010 0.000 16600.0 ! OR 1694 CR R205C8H17O2P=>R2OH+C8H16OE#5 3.6E+0009 0.000 7000.0 ! OR 1695 CR R206C8H17O2P=>R2OH+C8H16OE#3 6.1E+0011 0.000 17950.0 ! OR 1696 CR R207C8H17O2P=>R2OH+C8H16OE#4 9.2E+0010 0.000 16600.0 ! OR 1697 CR R208C8H17O2P=>R2OH+C8H16OE#5 3.6E+0009 0.000 7000.0 ! OR 1698 CR R209C8H17O2P=>R2OH+C8H16OE#6 1.7E+0008 0.000 1950.0 ! OR 1699 CR R210C8H17O2P=>R2OH+C8H16OE#3 6.1E+0011 0.000 17950.0 ! OR 1700 CR R211C8H17O2P=>R2OH+C8H16OE#3 6.1E+0011 0.000 17950.0 ! OR 1701 CR R212C8H17O2P=>R2OH+C8H16OE#4 9.2E+0010 0.000 16600.0 ! OR 1702 CR R213C8H17O2P=>R2OH+C8H16OE#5 3.6E+0009 0.000 7000.0 ! OR 1703 CR R214C8H17O2P=>R2OH+C8H16OE#6 1.7E+0008 0.000 1950.0 ! OR 1704 CR R215C8H17O2P=>R2OH+C8H16OE#3 6.1E+0011 0.000 17950.0 ! OR 1705 CR R216C8H17O2P=>R2OH+C8H16OE#4 9.2E+0010 0.000 16600.0 ! OR 1706 CR R217C8H17O2P=>R2OH+C8H16OE#5 3.6E+0009 0.000 7000.0 ! OR 1707 CR R218C8H17O2P=>R2OH+C8H16OE#6 1.7E+0008 0.000 1950.0 ! OR 1708 CR R220C5H11O2P=>R2OH+C5H10OE#5 3.6E+0009 0.000 7000.0 ! OR 1709 CR R222C6H13O2P=>R2OH+C6H12OE#6 1.7E+0008 0.000 1950.0 ! OR 1710 CR R237C7H15O2P=>R2OH+C7H14OE#3 6.1E+0011 0.000 17950.0 ! OR 1711 CR R238C7H15O2P=>R2OH+C7H14OE#4 9.2E+0010 0.000 16600.0 ! OR 1712 CR R239C7H15O2P=>R2OH+C7H14OE#5 3.6E+0009 0.000 7000.0 ! OR 1713 CR R240C7H15O2P=>R2OH+C7H14OE#3 6.1E+0011 0.000 17950.0 ! OR 1714 CR R241C7H15O2P=>R2OH+C7H14OE#3 6.1E+0011 0.000 17950.0 ! OR 1715 CR R242C7H15O2P=>R2OH+C7H14OE#4 9.2E+0010 0.000 16600.0 ! OR 1716 CR R243C7H15O2P=>R2OH+C7H14OE#5 3.6E+0009 0.000 7000.0 ! OR 1717 CR R244C7H15O2P=>R2OH+C7H14OE#6 1.7E+0008 0.000 1950.0 ! OR 1718 CR R245C7H15O2P=>R2OH+C7H14OE#3 6.1E+0011 0.000 17950.0 ! OR 1719 CR R246C7H15O2P=>R2OH+C7H14OE#4 9.2E+0010 0.000 16600.0 ! OR 1720 CR R247C7H15O2P=>R2OH+C7H14OE#5 3.6E+0009 0.000 7000.0 ! OR 1721 CR R248C7H15O2P=>R2OH+C7H14OE#6 1.7E+0008 0.000 1950.0 ! OR 1722 CR R250C6H13O2P=>R2OH+C6H12OE#5 3.6E+0009 0.000 7000.0 ! OR 1723 CR R260C5H11O2P=>R2OH+C5H10OE#3 6.1E+0011 0.000 17950.0 ! OR 1724 CR R265C6H13O2P=>R2OH+C6H12OE#3 6.1E+0011 0.000 17950.0 ! OR 1725 CR R266C6H13O2P=>R2OH+C6H12OE#3 6.1E+0011 0.000 17950.0 ! OR 1726 CR R267C6H13O2P=>R2OH+C6H12OE#4 9.2E+0010 0.000 16600.0 ! OR 1727 CR R268C6H13O2P=>R2OH+C6H12OE#3 6.1E+0011 0.000 17950.0 ! OR 1728 CR R269C6H13O2P=>R2OH+C6H12OE#4 9.2E+0010 0.000 16600.0 ! OR 1729 CR R270C6H13O2P=>R2OH+C6H12OE#5 3.6E+0009 0.000 7000.0 ! OR 1730 CR R278C5H11O2P=>R2OH+C5H10OE#4 9.2E+0010 0.000 16600.0 ! OR 1731 CR R284C5H11O2P=>R2OH+C5H10OE#3 6.1E+0011 0.000 17950.0 ! OR 1732 CR R325C4H9O2P=>R2OH+C4H8OE#3 6.1E+0011 0.000 17950.0 ! OR 1733 CR ! oxidations : R20C4H9+O2=>C4H8Y+R3OOH 1.3E+0012 0.000 5000.0 ! OX 1735 CW R26C10H21+O2=>C10H20Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1736 CN R27C10H21+O2=>C10H20Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1737 CN DUPLICATE R27C10H21+O2=>C10H20Z+R3OOH 8.1E+0011 0.000 5000.0 ! OX 1738 CN DUPLICATE R28C10H21+O2=>C10H20Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1739 CN DUPLICATE R28C10H21+O2=>C10H20Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1740 CN DUPLICATE R29C10H21+O2=>C10H20Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1741 CN DUPLICATE R29C10H21+O2=>C10H20Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1742 CN DUPLICATE R30C10H21+O2=>C10H20Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1743 CN DUPLICATE R30C10H21+O2=>C10H20Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1744 CN DUPLICATE R34C8H17+O2=>C8H16Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1745 CN R36C7H15+O2=>C7H14Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1746 CN R38C6H13+O2=>C6H12Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1747 CN R40C5H11+O2=>C5H10+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1748 CN R52C8H17+O2=>C8H16Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1749 CN DUPLICATE R52C8H17+O2=>C8H16Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1750 CN DUPLICATE R53C8H17+O2=>C8H16Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1751 CN DUPLICATE R53C8H17+O2=>C8H16Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1752 CN DUPLICATE R54C8H17+O2=>C8H16Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1753 CN DUPLICATE R54C8H17+O2=>C8H16Z+R3OOH 8.1E+0011 0.000 5000.0 ! OX 1754 CN DUPLICATE R61C7H15+O2=>C7H14Z+R3OOH 3.9E+0012 0.000 5000.0 ! OX 1755 CN R62C7H15+O2=>C7H14Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1756 CN DUPLICATE R62C7H15+O2=>C7H14Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1757 CN DUPLICATE R63C7H15+O2=>C7H14Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1758 CN DUPLICATE R63C7H15+O2=>C7H14Z+R3OOH 8.1E+0011 0.000 5000.0 ! OX 1759 CN DUPLICATE R71C6H13+O2=>C6H12Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1760 CN DUPLICATE R71C6H13+O2=>C6H12Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1761 CN DUPLICATE R72C6H13+O2=>C6H12Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1762 CN DUPLICATE R72C6H13+O2=>C6H12Z+R3OOH 8.1E+0011 0.000 5000.0 ! OX 1763 CN DUPLICATE R81C5H11+O2=>C5H10Y+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1764 CN R81C5H11+O2=>C5H10+R3OOH 8.1E+0011 0.000 5000.0 ! OX 1765 CN R324C3H7+O2=>C3H6Y+R3OOH 2.3E+0012 0.000 5000.0 ! OX 1766 CW R326C4H9+O2=>C4H8Y+R3OOH 1.3E+0012 0.000 5000.0 ! OX 1767 CW DUPLICATE R326C4H9+O2=>C4H8Y+R3OOH 5.3E+0011 0.000 5000.0 ! OX 1768 CW DUPLICATE R345C5H11+O2=>C5H10Y+R3OOH 3.9E+0012 0.000 5000.0 ! OX 1769 CN R366C9H19+O2=>C9H18Z+R3OOH 1.9E+0012 0.000 5000.0 ! OX 1770 CN ! oxidations of R(.)(OH) radicals: ! metathesis : B1O+C10H22-1=>R2OH+R26C10H21 1.0E+0014 0.000 7850.0 ! ME 1771 CW B1O+C10H22-1=>R2OH+R27C10H21 5.2E+0013 0.000 5200.0 ! ME 1772 CW B1O+C10H22-1=>R2OH+R28C10H21 5.2E+0013 0.000 5200.0 ! ME 1773 CW B1O+C10H22-1=>R2OH+R29C10H21 5.2E+0013 0.000 5200.0 ! ME 1774 CW B1O+C10H22-1=>R2OH+R30C10H21 5.2E+0013 0.000 5200.0 ! ME 1775 CW C10H22-1+R1H=>H2+R26C10H21 5.7E+0007 2.000 7700.0 ! ME 1776 CW C10H22-1+R1H=>H2+R27C10H21 1.8E+0007 2.000 5000.0 ! ME 1777 CW C10H22-1+R1H=>H2+R28C10H21 1.8E+0007 2.000 5000.0 ! ME 1778 CW C10H22-1+R1H=>H2+R29C10H21 1.8E+0007 2.000 5000.0 ! ME 1779 CW C10H22-1+R1H=>H2+R30C10H21 1.8E+0007 2.000 5000.0 ! ME 1780 CW C10H22-1+R2OH=>H2O+R26C10H21 5.4E+0006 2.000 450.0 ! ME 1781 CW C10H22-1+R2OH=>H2O+R27C10H21 5.2E+0006 2.000 -765.0 ! ME 1782 CW C10H22-1+R2OH=>H2O+R28C10H21 5.2E+0006 2.000 -765.0 ! ME 1783 CW C10H22-1+R2OH=>H2O+R29C10H21 5.2E+0006 2.000 -765.0 ! ME 1784 CW C10H22-1+R2OH=>H2O+R30C10H21 5.2E+0006 2.000 -765.0 ! ME 1785 CW C10H22-1+R3OOH=>H2O2+R26C10H21 1.2E+0012 0.000 17000.0 ! ME 1786 CN C10H22-1+R3OOH=>H2O2+R27C10H21 8.0E+0011 0.000 15500.0 ! ME 1787 CN C10H22-1+R3OOH=>H2O2+R28C10H21 8.0E+0011 0.000 15500.0 ! ME 1788 CN C10H22-1+R3OOH=>H2O2+R29C10H21 8.0E+0011 0.000 15500.0 ! ME 1789 CN C10H22-1+R3OOH=>H2O2+R30C10H21 8.0E+0011 0.000 15500.0 ! ME 1790 CN C10H22-1+R4CH3=>CH4+R26C10H21 6.0E-0001 4.000 8200.0 ! ME 1791 CN C10H22-1+R4CH3=>CH4+R27C10H21 4.0E+0011 0.000 9600.0 ! ME 1792 CN C10H22-1+R4CH3=>CH4+R28C10H21 4.0E+0011 0.000 9600.0 ! ME 1793 CN C10H22-1+R4CH3=>CH4+R29C10H21 4.0E+0011 0.000 9600.0 ! ME 1794 CN C10H22-1+R4CH3=>CH4+R30C10H21 4.0E+0011 0.000 9600.0 ! ME 1795 CN C10H22-1+R5CHO=>HCHO+R26C10H21 2.0E+0005 2.500 18500.0 ! ME 1796 CN C10H22-1+R5CHO=>HCHO+R27C10H21 2.2E+0007 1.900 17000.0 ! ME 1797 CN C10H22-1+R5CHO=>HCHO+R28C10H21 2.2E+0007 1.900 17000.0 ! ME 1798 CN C10H22-1+R5CHO=>HCHO+R29C10H21 2.2E+0007 1.900 17000.0 ! ME 1799 CN C10H22-1+R5CHO=>HCHO+R30C10H21 2.2E+0007 1.900 17000.0 ! ME 1800 CN C10H22-1+R6CH2OH=>CH3OH+R26C10H21 2.0E+0002 2.950 14000.0 ! ME 1801 CN C10H22-1+R6CH2OH=>CH3OH+R27C10H21 1.2E+0002 2.950 12000.0 ! ME 1802 CN C10H22-1+R6CH2OH=>CH3OH+R28C10H21 1.2E+0002 2.950 12000.0 ! ME 1803 CN C10H22-1+R6CH2OH=>CH3OH+R29C10H21 1.2E+0002 2.950 12000.0 ! ME 1804 CN C10H22-1+R6CH2OH=>CH3OH+R30C10H21 1.2E+0002 2.950 12000.0 ! ME 1805 CN C10H22-1+R7CH3O=>CH3OH+R26C10H21 3.2E+0011 0.000 7300.0 ! ME 1806 CN C10H22-1+R7CH3O=>CH3OH+R27C10H21 2.9E+0011 0.000 4500.0 ! ME 1807 CN C10H22-1+R7CH3O=>CH3OH+R28C10H21 2.9E+0011 0.000 4500.0 ! ME 1808 CN C10H22-1+R7CH3O=>CH3OH+R29C10H21 2.9E+0011 0.000 4500.0 ! ME 1809 CN C10H22-1+R7CH3O=>CH3OH+R30C10H21 2.9E+0011 0.000 4500.0 ! ME 1810 CN C10H22-1+R8CH3OO=>CH3OOH+R26C10H21 1.2E+0013 0.000 20000.0 ! ME 1811 CN C10H22-1+R8CH3OO=>CH3OOH+R27C10H21 6.0E+0012 0.000 17500.0 ! ME 1812 CN C10H22-1+R8CH3OO=>CH3OOH+R28C10H21 6.0E+0012 0.000 17500.0 ! ME 1813 CN C10H22-1+R8CH3OO=>CH3OOH+R29C10H21 6.0E+0012 0.000 17500.0 ! ME 1814 CN C10H22-1+R8CH3OO=>CH3OOH+R30C10H21 6.0E+0012 0.000 17500.0 ! ME 1815 CN C10H22-1+R11C2H5=>C2H6+R26C10H21 6.0E+0011 0.000 13500.0 ! ME 1816 CR C10H22-1+R11C2H5=>C2H6+R27C10H21 4.0E+0011 0.000 11000.0 ! ME 1817 CN C10H22-1+R11C2H5=>C2H6+R28C10H21 4.0E+0011 0.000 11000.0 ! ME 1818 CN C10H22-1+R11C2H5=>C2H6+R29C10H21 4.0E+0011 0.000 11000.0 ! ME 1819 CN C10H22-1+R11C2H5=>C2H6+R30C10H21 4.0E+0011 0.000 11000.0 ! ME 1820 CN C10H22-1+R33C10H21O2U=>C10H22O2P+R26C10H21 1.2E+0013 0.000 20000.0 ! ME 1821 CN C10H22-1+R33C10H21O2U=>C10H22O2P+R27C10H21 6.0E+0012 0.000 17500.0 ! ME 1822 CN C10H22-1+R33C10H21O2U=>C10H22O2P+R28C10H21 6.0E+0012 0.000 17500.0 ! ME 1823 CN C10H22-1+R33C10H21O2U=>C10H22O2P+R29C10H21 6.0E+0012 0.000 17500.0 ! ME 1824 CN C10H22-1+R33C10H21O2U=>C10H22O2P+R30C10H21 6.0E+0012 0.000 17500.0 ! ME 1825 CN C10H22-1+R35C10H21O2U=>C10H22O2P+R26C10H21 1.2E+0013 0.000 20000.0 ! ME 1826 CN C10H22-1+R35C10H21O2U=>C10H22O2P+R27C10H21 6.0E+0012 0.000 17500.0 ! ME 1827 CN C10H22-1+R35C10H21O2U=>C10H22O2P+R28C10H21 6.0E+0012 0.000 17500.0 ! ME 1828 CN C10H22-1+R35C10H21O2U=>C10H22O2P+R29C10H21 6.0E+0012 0.000 17500.0 ! ME 1829 CN C10H22-1+R35C10H21O2U=>C10H22O2P+R30C10H21 6.0E+0012 0.000 17500.0 ! ME 1830 CN C10H22-1+R37C10H21O2U=>C10H22O2P+R26C10H21 1.2E+0013 0.000 20000.0 ! ME 1831 CN C10H22-1+R37C10H21O2U=>C10H22O2P+R27C10H21 6.0E+0012 0.000 17500.0 ! ME 1832 CN C10H22-1+R37C10H21O2U=>C10H22O2P+R28C10H21 6.0E+0012 0.000 17500.0 ! ME 1833 CN C10H22-1+R37C10H21O2U=>C10H22O2P+R29C10H21 6.0E+0012 0.000 17500.0 ! ME 1834 CN C10H22-1+R37C10H21O2U=>C10H22O2P+R30C10H21 6.0E+0012 0.000 17500.0 ! ME 1835 CN C10H22-1+R39C10H21O2U=>C10H22O2P+R26C10H21 1.2E+0013 0.000 20000.0 ! ME 1836 CN C10H22-1+R39C10H21O2U=>C10H22O2P+R27C10H21 6.0E+0012 0.000 17500.0 ! ME 1837 CN C10H22-1+R39C10H21O2U=>C10H22O2P+R28C10H21 6.0E+0012 0.000 17500.0 ! ME 1838 CN C10H22-1+R39C10H21O2U=>C10H22O2P+R29C10H21 6.0E+0012 0.000 17500.0 ! ME 1839 CN C10H22-1+R39C10H21O2U=>C10H22O2P+R30C10H21 6.0E+0012 0.000 17500.0 ! ME 1840 CN C10H22-1+R41C10H21O2U=>C10H22O2P+R26C10H21 1.2E+0013 0.000 20000.0 ! ME 1841 CN C10H22-1+R41C10H21O2U=>C10H22O2P+R27C10H21 6.0E+0012 0.000 17500.0 ! ME 1842 CN C10H22-1+R41C10H21O2U=>C10H22O2P+R28C10H21 6.0E+0012 0.000 17500.0 ! ME 1843 CN C10H22-1+R41C10H21O2U=>C10H22O2P+R29C10H21 6.0E+0012 0.000 17500.0 ! ME 1844 CN C10H22-1+R41C10H21O2U=>C10H22O2P+R30C10H21 6.0E+0012 0.000 17500.0 ! ME 1845 CN C10H22-1+R324C3H7=>C3H8+R26C10H21 8.4E-0003 4.200 8700.0 ! ME 1846 CN C10H22-1+R324C3H7=>C3H8+R27C10H21 5.6E-0003 4.200 8000.0 ! ME 1847 CN C10H22-1+R324C3H7=>C3H8+R28C10H21 5.6E-0003 4.200 8000.0 ! ME 1848 CN C10H22-1+R324C3H7=>C3H8+R29C10H21 5.6E-0003 4.200 8000.0 ! ME 1849 CN C10H22-1+R324C3H7=>C3H8+R30C10H21 5.6E-0003 4.200 8000.0 ! ME 1850 CN ! combinations : R1H+R324C3H7=>C3H8 8.3E+0012 0.000 0.0 ! CO 1851 KB R2OH+R324C3H7=>C3H7OH 5.9E+0012 0.000 0.0 ! CO 1852 KB R3OOH+R324C3H7=>C3H8O2P 4.8E+0012 0.000 0.0 ! CO 1853 KB R4CH3+R324C3H7=>C4H10 1.5E+0013 0.000 0.0 ! CO 1854 KB R5CHO+R324C3H7=>C4H8OA 5.2E+0012 0.000 0.0 ! CO 1855 KB R6CH2OH+R324C3H7=>C4H10OL 5.1E+0012 0.000 0.0 ! CO 1856 KB R11C2H5+R324C3H7=>C5H12 5.2E+0012 0.000 0.0 ! CO 1857 KB R324C3H7+R324C3H7=>C6H14 2.3E+0012 0.000 0.0 ! CO 1858 KB ! dismutations : R31C3H7O2U+R3OOH=>C3H8O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1859 CN R32C4H9O2U+R3OOH=>C4H10O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1860 CN R33C10H21O2U+R3OOH=>C10H22O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1861 CN R35C10H21O2U+R3OOH=>C10H22O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1862 CN R37C10H21O2U+R3OOH=>C10H22O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1863 CN R39C10H21O2U+R3OOH=>C10H22O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1864 CN R41C10H21O2U+R3OOH=>C10H22O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1865 CN R51C8H17O2U+R3OOH=>C8H18O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1866 CN R60C7H15O2U+R3OOH=>C7H16O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1867 CN R70C6H13O2U+R3OOH=>C6H14O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1868 CN R80C5H11O2U+R3OOH=>C5H12O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1869 CN R110C8H17O2U+R3OOH=>C8H18O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1870 CN R111C8H17O2U+R3OOH=>C8H18O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1871 CN R112C8H17O2U+R3OOH=>C8H18O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1872 CN R129C7H15O2U+R3OOH=>C7H16O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1873 CN R130C7H15O2U+R3OOH=>C7H16O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1874 CN R131C7H15O2U+R3OOH=>C7H16O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1875 CN R150C6H13O2U+R3OOH=>C6H14O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1876 CN R151C6H13O2U+R3OOH=>C6H14O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1877 CN R170C5H11O2U+R3OOH=>C5H12O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1878 CN R229C3H7O2U+R3OOH=>C3H8O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1879 CN R231C4H9O2U+R3OOH=>C4H10O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1880 CN R259C5H11O2U+R3OOH=>C5H12O2P+O2 2.0E+0011 0.000 -1300.0 ! DI 1881 CN ! ------------------- ! SECONDARY MECHANISM ! ------------------- ! Peroxide decomposition ! Hydroperoxide decomposition C10H22O2P=>R2OH+R40C5H11+C5H10OA 1.5E+0016 0.000 43000.0 ! DHP 1882 C3H6O2PZ=>R2OH+R1H+C2H3CHO 1.5E+0016 0.000 43000.0 ! DHP 1883 C4H8O2PZ=>R2OH+R4CH3+C2H3CHO 1.5E+0016 0.000 43000.0 ! DHP 1884 C5H10O2PZ=>R2OH+R11C2H5+C2H3CHO 1.5E+0016 0.000 43000.0 ! DHP 1885 C6H12O2PZ=>R2OH+R19C3H7+C2H3CHO 1.5E+0016 0.000 43000.0 ! DHP 1886 C9H18O2PZ=>R2OH+R38C6H13+C2H3CHO 1.5E+0016 0.000 43000.0 ! DHP 1887 C7H14O2PZ=>R2OH+R20C4H9+C2H3CHO 1.5E+0016 0.000 43000.0 ! DHP 1888 C8H16O2PZ=>R2OH+R40C5H11+C2H3CHO 1.5E+0016 0.000 43000.0 ! DHP 1889 C3H6O2PY=>R2OH+R1H+C2H3CHO 1.5E+0016 0.000 43000.0 ! DHP 1890 C4H8O2PY=>R2OH+R4CH3+C2H3CHO 1.5E+0016 0.000 43000.0 ! DHP 1891 C3H8O2P=>R2OH+R11C2H5+HCHO 1.5E+0016 0.000 43000.0 ! DHP 1892 C4H10O2P=>R2OH+R11C2H5+CH3CHO 1.5E+0016 0.000 43000.0 ! DHP 1893 C8H18O2P=>R2OH+R20C4H9+C4H8OA 1.5E+0016 0.000 43000.0 ! DHP 1894 C7H16O2P=>R2OH+R20C4H9+C2H5CHO 1.5E+0016 0.000 43000.0 ! DHP 1895 C6H14O2P=>R2OH+R19C3H7+C2H5CHO 1.5E+0016 0.000 43000.0 ! DHP 1896 C5H12O2P=>R2OH+R19C3H7+CH3CHO 1.5E+0016 0.000 43000.0 ! DHP 1897 C5H10O2PY=>R2OH+R11C2H5+C2H3CHO 1.5E+0016 0.000 43000.0 ! DHP 1898 ! Alcoholhydroperoxide decomposition ! Dihydroperoxide decomposition ! Ketohydroperoxide decomposition C3H6O3KP=>B2CO+R2OH+R4CH3+HCHO 1.5E+0016 0.000 43000.0 ! DKP 1899 C4H8O3KP=>B2CO+R2OH+R11C2H5+HCHO 1.5E+0016 0.000 43000.0 ! DKP 1900 C10H20O3KP=>B2CO+R2OH+R40C5H11+C4H8OA 1.5E+0016 0.000 43000.0 ! DKP 1901 C8H16O3KP=>B2CO+R2OH+R20C4H9+C2H5CHO 1.5E+0016 0.000 43000.0 ! DKP 1902 C7H14O3KP=>B2CO+R2OH+R19C3H7+C2H5CHO 1.5E+0016 0.000 43000.0 ! DKP 1903 C5H10O3KP=>B2CO+R2OH+R11C2H5+CH3CHO 1.5E+0016 0.000 43000.0 ! DKP 1904 C6H12O3KP=>B2CO+R2OH+R19C3H7+CH3CHO 1.5E+0016 0.000 43000.0 ! DKP 1905 ! Aldohydroperoxide decomposition ! Peroxy-ester decomposition ! Hydroperoxy ring decomposition ! Alkane reactions ! ajout MF C4H10+R1H=>H2+R20C4H9 5.7E+0007 2.000 7700.0 ! MH 1918 DUPLICATE C4H10+R1H=>H2+R20C4H9 1.8E+0007 2.000 5000.0 ! MH 1919 DUPLICATE C4H10+R2OH=>H2O+R20C4H9 5.4E+0006 2.000 450.0 ! MH 1920 DUPLICATE C4H10+R2OH=>H2O+R20C4H9 5.2E+0006 2.000 -765.0 ! MH 1921 DUPLICATE C4H10+R3OOH=>H2O2+R20C4H9 1.2E+0012 0.000 17000.0 ! MH 1922 DUPLICATE C4H10+R3OOH=>H2O2+R20C4H9 8.0E+0011 0.000 15500.0 ! MH 1923 DUPLICATE C4H10+R4CH3=>CH4+R20C4H9 6.0E-0001 4.000 8200.0 ! MH 1924 DUPLICATE C4H10+R4CH3=>CH4+R20C4H9 4.0E+0011 0.000 9600.0 ! MH 1925 DUPLICATE C4H10+R8CH3OO=>CH3OOH+R20C4H9 1.2E+0013 0.000 20000.0 ! MH 1926 DUPLICATE C4H10+R8CH3OO=>CH3OOH+R20C4H9 6.0E+0012 0.000 17500.0 ! MH 1927 DUPLICATE C4H10+R11C2H5=>C2H6+R20C4H9 6.0E+0011 0.000 13500.0 ! MH 1928 DUPLICATE C4H10+R11C2H5=>C2H6+R20C4H9 4.0E+0011 0.000 11000.0 ! MH 1929 DUPLICATE C5H12+R1H=>H2+R40C5H11 5.7E+0007 2.000 7700.0 ! MH 1930 DUPLICATE C5H12+R1H=>H2+R40C5H11 2.7E+0007 2.000 5000.0 ! MH 1931 DUPLICATE C5H12+R2OH=>H2O+R40C5H11 5.4E+0006 2.000 450.0 ! MH 1932 DUPLICATE C5H12+R2OH=>H2O+R40C5H11 7.8E+0006 2.000 -765.0 ! MH 1933 DUPLICATE C5H12+R3OOH=>H2O2+R40C5H11 1.2E+0012 0.000 17000.0 ! MH 1934 DUPLICATE C5H12+R3OOH=>H2O2+R40C5H11 1.2E+0012 0.000 15500.0 ! MH 1935 DUPLICATE C5H12+R4CH3=>CH4+R40C5H11 6.0E-0001 4.000 8200.0 ! MH 1936 DUPLICATE C5H12+R4CH3=>CH4+R40C5H11 6.0E+0011 0.000 9600.0 ! MH 1937 DUPLICATE C5H12+R8CH3OO=>CH3OOH+R40C5H11 1.2E+0013 0.000 20000.0 ! MH 1938 DUPLICATE C5H12+R8CH3OO=>CH3OOH+R40C5H11 9.0E+0012 0.000 17500.0 ! MH 1939 DUPLICATE C5H12+R11C2H5=>C2H6+R40C5H11 6.0E+0011 0.000 13500.0 ! MH 1940 DUPLICATE C5H12+R11C2H5=>C2H6+R40C5H11 6.0E+0011 0.000 11000.0 ! MH 1941 DUPLICATE C6H14+R1H=>H2+R38C6H13 5.7E+0007 2.000 7700.0 ! MH 1942 DUPLICATE C6H14+R1H=>H2+R38C6H13 3.6E+0007 2.000 5000.0 ! MH 1943 DUPLICATE C6H14+R2OH=>H2O+R38C6H13 5.4E+0006 2.000 450.0 ! MH 1944 DUPLICATE C6H14+R2OH=>H2O+R38C6H13 1.0E+0007 2.000 -765.0 ! MH 1945 DUPLICATE C6H14+R3OOH=>H2O2+R38C6H13 1.2E+0012 0.000 17000.0 ! MH 1946 DUPLICATE C6H14+R3OOH=>H2O2+R38C6H13 1.6E+0012 0.000 15500.0 ! MH 1947 DUPLICATE C6H14+R4CH3=>CH4+R38C6H13 6.0E-0001 4.000 8200.0 ! MH 1948 DUPLICATE C6H14+R4CH3=>CH4+R38C6H13 8.0E+0011 0.000 9600.0 ! MH 1949 DUPLICATE C6H14+R8CH3OO=>CH3OOH+R38C6H13 1.2E+0013 0.000 20000.0 ! MH 1950 DUPLICATE C6H14+R8CH3OO=>CH3OOH+R38C6H13 1.2E+0013 0.000 17500.0 ! MH 1951 DUPLICATE C6H14+R11C2H5=>C2H6+R38C6H13 6.0E+0011 0.000 13500.0 ! MH 1952 DUPLICATE C6H14+R11C2H5=>C2H6+R38C6H13 8.0E+0011 0.000 11000.0 ! MH 1953 DUPLICATE ! O-ring decomposition C3H6OE#3+R1H=>H2+R4CH3+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 1954 DUPLICATE C3H6OE#3+R1H=>H2+R4CH3+CH2COZ 1.3E+0007 2.000 5000.0 ! DE# 1955 DUPLICATE C3H6OE#3+R2OH=>H2O+R4CH3+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 1956 DUPLICATE C3H6OE#3+R2OH=>H2O+R4CH3+CH2COZ 3.9E+0006 2.000 -765.0 ! DE# 1957 DUPLICATE C3H6OE#3+R3OOH=>H2O2+R4CH3+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 1958 DUPLICATE C3H6OE#3+R3OOH=>H2O2+R4CH3+CH2COZ 6.0E+0011 0.000 15500.0 ! DE# 1959 DUPLICATE C3H6OE#3+R4CH3=>CH4+R4CH3+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 1960 DUPLICATE C3H6OE#3+R4CH3=>CH4+R4CH3+CH2COZ 3.0E+0011 0.000 9600.0 ! DE# 1961 DUPLICATE C3H6OE#3+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 1962 DUPLICATE C3H6OE#3+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 4.5E+0012 0.000 17500.0 ! DE# 1963 DUPLICATE C3H6OE#3+R11C2H5=>C2H6+R4CH3+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 1964 DUPLICATE C3H6OE#3+R11C2H5=>C2H6+R4CH3+CH2COZ 3.0E+0011 0.000 11000.0 ! DE# 1965 DUPLICATE C3H6OE#4+R1H=>H2+R4CH3+CH2COZ 2.7E+0007 2.000 5000.0 ! DE# 1966 C3H6OE#4+R2OH=>H2O+R4CH3+CH2COZ 7.8E+0006 2.000 -765.0 ! DE# 1967 C3H6OE#4+R3OOH=>H2O2+R4CH3+CH2COZ 1.2E+0012 0.000 15500.0 ! DE# 1968 C3H6OE#4+R4CH3=>CH4+R4CH3+CH2COZ 6.0E+0011 0.000 9600.0 ! DE# 1969 C3H6OE#4+R8CH3OO=>CH3OOH+R4CH3+CH2COZ 9.0E+0012 0.000 17500.0 ! DE# 1970 C3H6OE#4+R11C2H5=>C2H6+R4CH3+CH2COZ 6.0E+0011 0.000 11000.0 ! DE# 1971 C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 1972 DUPLICATE C4H8OE#3+R1H=>H2+R11C2H5+CH2COZ 2.3E+0007 2.000 5000.0 ! DE# 1973 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 1974 DUPLICATE C4H8OE#3+R2OH=>H2O+R11C2H5+CH2COZ 6.5E+0006 2.000 -765.0 ! DE# 1975 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 1976 DUPLICATE C4H8OE#3+R3OOH=>H2O2+R11C2H5+CH2COZ 1.0E+0012 0.000 15500.0 ! DE# 1977 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 1978 DUPLICATE C4H8OE#3+R4CH3=>CH4+R11C2H5+CH2COZ 5.0E+0011 0.000 9600.0 ! DE# 1979 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 1980 DUPLICATE C4H8OE#3+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 7.5E+0012 0.000 17500.0 ! DE# 1981 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 1982 DUPLICATE C4H8OE#3+R11C2H5=>C2H6+R11C2H5+CH2COZ 5.0E+0011 0.000 11000.0 ! DE# 1983 DUPLICATE C4H8OE#4+R1H=>H2+R11C2H5+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 1984 DUPLICATE C4H8OE#4+R1H=>H2+R11C2H5+CH2COZ 2.3E+0007 2.000 5000.0 ! DE# 1985 DUPLICATE C4H8OE#4+R2OH=>H2O+R11C2H5+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 1986 DUPLICATE C4H8OE#4+R2OH=>H2O+R11C2H5+CH2COZ 6.5E+0006 2.000 -765.0 ! DE# 1987 DUPLICATE C4H8OE#4+R3OOH=>H2O2+R11C2H5+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 1988 DUPLICATE C4H8OE#4+R3OOH=>H2O2+R11C2H5+CH2COZ 1.0E+0012 0.000 15500.0 ! DE# 1989 DUPLICATE C4H8OE#4+R4CH3=>CH4+R11C2H5+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 1990 DUPLICATE C4H8OE#4+R4CH3=>CH4+R11C2H5+CH2COZ 5.0E+0011 0.000 9600.0 ! DE# 1991 DUPLICATE C4H8OE#4+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 1992 DUPLICATE C4H8OE#4+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 7.5E+0012 0.000 17500.0 ! DE# 1993 DUPLICATE C4H8OE#4+R11C2H5=>C2H6+R11C2H5+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 1994 DUPLICATE C4H8OE#4+R11C2H5=>C2H6+R11C2H5+CH2COZ 5.0E+0011 0.000 11000.0 ! DE# 1995 DUPLICATE C4H8OE#5+R1H=>H2+R11C2H5+CH2COZ 3.6E+0007 2.000 5000.0 ! DE# 1996 C4H8OE#5+R2OH=>H2O+R11C2H5+CH2COZ 1.0E+0007 2.000 -765.0 ! DE# 1997 C4H8OE#5+R3OOH=>H2O2+R11C2H5+CH2COZ 1.6E+0012 0.000 15500.0 ! DE# 1998 C4H8OE#5+R4CH3=>CH4+R11C2H5+CH2COZ 8.0E+0011 0.000 9600.0 ! DE# 1999 C4H8OE#5+R8CH3OO=>CH3OOH+R11C2H5+CH2COZ 1.2E+0013 0.000 17500.0 ! DE# 2000 C4H8OE#5+R11C2H5=>C2H6+R11C2H5+CH2COZ 8.0E+0011 0.000 11000.0 ! DE# 2001 C10H20OE#3+R1H=>H2+R40C5H11+C5H8OKZ 2.9E+0007 2.000 7700.0 ! DE# 2002 DUPLICATE C10H20OE#3+R1H=>H2+R40C5H11+C5H8OKZ 7.7E+0007 2.000 5000.0 ! DE# 2003 DUPLICATE C10H20OE#3+R2OH=>H2O+R40C5H11+C5H8OKZ 2.7E+0006 2.000 450.0 ! DE# 2004 DUPLICATE C10H20OE#3+R2OH=>H2O+R40C5H11+C5H8OKZ 2.2E+0007 2.000 -765.0 ! DE# 2005 DUPLICATE C10H20OE#3+R3OOH=>H2O2+R40C5H11+C5H8OKZ 6.0E+0011 0.000 17000.0 ! DE# 2006 DUPLICATE C10H20OE#3+R3OOH=>H2O2+R40C5H11+C5H8OKZ 3.4E+0012 0.000 15500.0 ! DE# 2007 DUPLICATE C10H20OE#3+R4CH3=>CH4+R40C5H11+C5H8OKZ 3.0E-0001 4.000 8200.0 ! DE# 2008 DUPLICATE C10H20OE#3+R4CH3=>CH4+R40C5H11+C5H8OKZ 1.7E+0012 0.000 9600.0 ! DE# 2009 DUPLICATE C10H20OE#3+R8CH3OO=>CH3OOH+R40C5H11+C5H8OKZ 6.0E+0012 0.000 20000.0 ! DE# 2010 DUPLICATE C10H20OE#3+R8CH3OO=>CH3OOH+R40C5H11+C5H8OKZ 2.6E+0013 0.000 17500.0 ! DE# 2011 DUPLICATE C10H20OE#3+R11C2H5=>C2H6+R40C5H11+C5H8OKZ 3.0E+0011 0.000 13500.0 ! DE# 2012 DUPLICATE C10H20OE#3+R11C2H5=>C2H6+R40C5H11+C5H8OKZ 1.7E+0012 0.000 11000.0 ! DE# 2013 DUPLICATE C8H16OE#3+R1H=>H2+R20C4H9+C4H6OKZ 2.9E+0007 2.000 7700.0 ! DE# 2014 DUPLICATE C8H16OE#3+R1H=>H2+R20C4H9+C4H6OKZ 5.9E+0007 2.000 5000.0 ! DE# 2015 DUPLICATE C8H16OE#3+R2OH=>H2O+R20C4H9+C4H6OKZ 2.7E+0006 2.000 450.0 ! DE# 2016 DUPLICATE C8H16OE#3+R2OH=>H2O+R20C4H9+C4H6OKZ 1.7E+0007 2.000 -765.0 ! DE# 2017 DUPLICATE C8H16OE#3+R3OOH=>H2O2+R20C4H9+C4H6OKZ 6.0E+0011 0.000 17000.0 ! DE# 2018 DUPLICATE C8H16OE#3+R3OOH=>H2O2+R20C4H9+C4H6OKZ 2.6E+0012 0.000 15500.0 ! DE# 2019 DUPLICATE C8H16OE#3+R4CH3=>CH4+R20C4H9+C4H6OKZ 3.0E-0001 4.000 8200.0 ! DE# 2020 DUPLICATE C8H16OE#3+R4CH3=>CH4+R20C4H9+C4H6OKZ 1.3E+0012 0.000 9600.0 ! DE# 2021 DUPLICATE C8H16OE#3+R8CH3OO=>CH3OOH+R20C4H9+C4H6OKZ 6.0E+0012 0.000 20000.0 ! DE# 2022 DUPLICATE C8H16OE#3+R8CH3OO=>CH3OOH+R20C4H9+C4H6OKZ 2.0E+0013 0.000 17500.0 ! DE# 2023 DUPLICATE C8H16OE#3+R11C2H5=>C2H6+R20C4H9+C4H6OKZ 3.0E+0011 0.000 13500.0 ! DE# 2024 DUPLICATE C8H16OE#3+R11C2H5=>C2H6+R20C4H9+C4H6OKZ 1.3E+0012 0.000 11000.0 ! DE# 2025 DUPLICATE C8H16OE#4+R1H=>H2+R20C4H9+C4H6OKZ 2.9E+0007 2.000 7700.0 ! DE# 2026 DUPLICATE C8H16OE#4+R1H=>H2+R20C4H9+C4H6OKZ 5.9E+0007 2.000 5000.0 ! DE# 2027 DUPLICATE C8H16OE#4+R2OH=>H2O+R20C4H9+C4H6OKZ 2.7E+0006 2.000 450.0 ! DE# 2028 DUPLICATE C8H16OE#4+R2OH=>H2O+R20C4H9+C4H6OKZ 1.7E+0007 2.000 -765.0 ! DE# 2029 DUPLICATE C8H16OE#4+R3OOH=>H2O2+R20C4H9+C4H6OKZ 6.0E+0011 0.000 17000.0 ! DE# 2030 DUPLICATE C8H16OE#4+R3OOH=>H2O2+R20C4H9+C4H6OKZ 2.6E+0012 0.000 15500.0 ! DE# 2031 DUPLICATE C8H16OE#4+R4CH3=>CH4+R20C4H9+C4H6OKZ 3.0E-0001 4.000 8200.0 ! DE# 2032 DUPLICATE C8H16OE#4+R4CH3=>CH4+R20C4H9+C4H6OKZ 1.3E+0012 0.000 9600.0 ! DE# 2033 DUPLICATE C8H16OE#4+R8CH3OO=>CH3OOH+R20C4H9+C4H6OKZ 6.0E+0012 0.000 20000.0 ! DE# 2034 DUPLICATE C8H16OE#4+R8CH3OO=>CH3OOH+R20C4H9+C4H6OKZ 2.0E+0013 0.000 17500.0 ! DE# 2035 DUPLICATE C8H16OE#4+R11C2H5=>C2H6+R20C4H9+C4H6OKZ 3.0E+0011 0.000 13500.0 ! DE# 2036 DUPLICATE C8H16OE#4+R11C2H5=>C2H6+R20C4H9+C4H6OKZ 1.3E+0012 0.000 11000.0 ! DE# 2037 DUPLICATE C8H16OE#5+R1H=>H2+R20C4H9+C4H6OKZ 2.9E+0007 2.000 7700.0 ! DE# 2038 DUPLICATE C8H16OE#5+R1H=>H2+R20C4H9+C4H6OKZ 5.9E+0007 2.000 5000.0 ! DE# 2039 DUPLICATE C8H16OE#5+R2OH=>H2O+R20C4H9+C4H6OKZ 2.7E+0006 2.000 450.0 ! DE# 2040 DUPLICATE C8H16OE#5+R2OH=>H2O+R20C4H9+C4H6OKZ 1.7E+0007 2.000 -765.0 ! DE# 2041 DUPLICATE C8H16OE#5+R3OOH=>H2O2+R20C4H9+C4H6OKZ 6.0E+0011 0.000 17000.0 ! DE# 2042 DUPLICATE C8H16OE#5+R3OOH=>H2O2+R20C4H9+C4H6OKZ 2.6E+0012 0.000 15500.0 ! DE# 2043 DUPLICATE C8H16OE#5+R4CH3=>CH4+R20C4H9+C4H6OKZ 3.0E-0001 4.000 8200.0 ! DE# 2044 DUPLICATE C8H16OE#5+R4CH3=>CH4+R20C4H9+C4H6OKZ 1.3E+0012 0.000 9600.0 ! DE# 2045 DUPLICATE C8H16OE#5+R8CH3OO=>CH3OOH+R20C4H9+C4H6OKZ 6.0E+0012 0.000 20000.0 ! DE# 2046 DUPLICATE C8H16OE#5+R8CH3OO=>CH3OOH+R20C4H9+C4H6OKZ 2.0E+0013 0.000 17500.0 ! DE# 2047 DUPLICATE C8H16OE#5+R11C2H5=>C2H6+R20C4H9+C4H6OKZ 3.0E+0011 0.000 13500.0 ! DE# 2048 DUPLICATE C8H16OE#5+R11C2H5=>C2H6+R20C4H9+C4H6OKZ 1.3E+0012 0.000 11000.0 ! DE# 2049 DUPLICATE C8H16OE#6+R1H=>H2+R20C4H9+C4H6OKZ 2.9E+0007 2.000 7700.0 ! DE# 2050 DUPLICATE C8H16OE#6+R1H=>H2+R20C4H9+C4H6OKZ 5.9E+0007 2.000 5000.0 ! DE# 2051 DUPLICATE C8H16OE#6+R2OH=>H2O+R20C4H9+C4H6OKZ 2.7E+0006 2.000 450.0 ! DE# 2052 DUPLICATE C8H16OE#6+R2OH=>H2O+R20C4H9+C4H6OKZ 1.7E+0007 2.000 -765.0 ! DE# 2053 DUPLICATE C8H16OE#6+R3OOH=>H2O2+R20C4H9+C4H6OKZ 6.0E+0011 0.000 17000.0 ! DE# 2054 DUPLICATE C8H16OE#6+R3OOH=>H2O2+R20C4H9+C4H6OKZ 2.6E+0012 0.000 15500.0 ! DE# 2055 DUPLICATE C8H16OE#6+R4CH3=>CH4+R20C4H9+C4H6OKZ 3.0E-0001 4.000 8200.0 ! DE# 2056 DUPLICATE C8H16OE#6+R4CH3=>CH4+R20C4H9+C4H6OKZ 1.3E+0012 0.000 9600.0 ! DE# 2057 DUPLICATE C8H16OE#6+R8CH3OO=>CH3OOH+R20C4H9+C4H6OKZ 6.0E+0012 0.000 20000.0 ! DE# 2058 DUPLICATE C8H16OE#6+R8CH3OO=>CH3OOH+R20C4H9+C4H6OKZ 2.0E+0013 0.000 17500.0 ! DE# 2059 DUPLICATE C8H16OE#6+R11C2H5=>C2H6+R20C4H9+C4H6OKZ 3.0E+0011 0.000 13500.0 ! DE# 2060 DUPLICATE C8H16OE#6+R11C2H5=>C2H6+R20C4H9+C4H6OKZ 1.3E+0012 0.000 11000.0 ! DE# 2061 DUPLICATE C7H14OE#3+R1H=>H2+R20C4H9+C2H3CHO 2.9E+0007 2.000 7700.0 ! DE# 2062 DUPLICATE C7H14OE#3+R1H=>H2+R20C4H9+C2H3CHO 5.0E+0007 2.000 5000.0 ! DE# 2063 DUPLICATE C7H14OE#3+R2OH=>H2O+R20C4H9+C2H3CHO 2.7E+0006 2.000 450.0 ! DE# 2064 DUPLICATE C7H14OE#3+R2OH=>H2O+R20C4H9+C2H3CHO 1.4E+0007 2.000 -765.0 ! DE# 2065 DUPLICATE C7H14OE#3+R3OOH=>H2O2+R20C4H9+C2H3CHO 6.0E+0011 0.000 17000.0 ! DE# 2066 DUPLICATE C7H14OE#3+R3OOH=>H2O2+R20C4H9+C2H3CHO 2.2E+0012 0.000 15500.0 ! DE# 2067 DUPLICATE C7H14OE#3+R4CH3=>CH4+R20C4H9+C2H3CHO 3.0E-0001 4.000 8200.0 ! DE# 2068 DUPLICATE C7H14OE#3+R4CH3=>CH4+R20C4H9+C2H3CHO 1.1E+0012 0.000 9600.0 ! DE# 2069 DUPLICATE C7H14OE#3+R8CH3OO=>CH3OOH+R20C4H9+C2H3CHO 6.0E+0012 0.000 20000.0 ! DE# 2070 DUPLICATE C7H14OE#3+R8CH3OO=>CH3OOH+R20C4H9+C2H3CHO 1.7E+0013 0.000 17500.0 ! DE# 2071 DUPLICATE C7H14OE#3+R11C2H5=>C2H6+R20C4H9+C2H3CHO 3.0E+0011 0.000 13500.0 ! DE# 2072 DUPLICATE C7H14OE#3+R11C2H5=>C2H6+R20C4H9+C2H3CHO 1.1E+0012 0.000 11000.0 ! DE# 2073 DUPLICATE C7H14OE#4+R1H=>H2+R20C4H9+C2H3CHO 2.9E+0007 2.000 7700.0 ! DE# 2074 DUPLICATE C7H14OE#4+R1H=>H2+R20C4H9+C2H3CHO 5.0E+0007 2.000 5000.0 ! DE# 2075 DUPLICATE C7H14OE#4+R2OH=>H2O+R20C4H9+C2H3CHO 2.7E+0006 2.000 450.0 ! DE# 2076 DUPLICATE C7H14OE#4+R2OH=>H2O+R20C4H9+C2H3CHO 1.4E+0007 2.000 -765.0 ! DE# 2077 DUPLICATE C7H14OE#4+R3OOH=>H2O2+R20C4H9+C2H3CHO 6.0E+0011 0.000 17000.0 ! DE# 2078 DUPLICATE C7H14OE#4+R3OOH=>H2O2+R20C4H9+C2H3CHO 2.2E+0012 0.000 15500.0 ! DE# 2079 DUPLICATE C7H14OE#4+R4CH3=>CH4+R20C4H9+C2H3CHO 3.0E-0001 4.000 8200.0 ! DE# 2080 DUPLICATE C7H14OE#4+R4CH3=>CH4+R20C4H9+C2H3CHO 1.1E+0012 0.000 9600.0 ! DE# 2081 DUPLICATE C7H14OE#4+R8CH3OO=>CH3OOH+R20C4H9+C2H3CHO 6.0E+0012 0.000 20000.0 ! DE# 2082 DUPLICATE C7H14OE#4+R8CH3OO=>CH3OOH+R20C4H9+C2H3CHO 1.7E+0013 0.000 17500.0 ! DE# 2083 DUPLICATE C7H14OE#4+R11C2H5=>C2H6+R20C4H9+C2H3CHO 3.0E+0011 0.000 13500.0 ! DE# 2084 DUPLICATE C7H14OE#4+R11C2H5=>C2H6+R20C4H9+C2H3CHO 1.1E+0012 0.000 11000.0 ! DE# 2085 DUPLICATE C7H14OE#5+R1H=>H2+R20C4H9+C2H3CHO 2.9E+0007 2.000 7700.0 ! DE# 2086 DUPLICATE C7H14OE#5+R1H=>H2+R20C4H9+C2H3CHO 5.0E+0007 2.000 5000.0 ! DE# 2087 DUPLICATE C7H14OE#5+R2OH=>H2O+R20C4H9+C2H3CHO 2.7E+0006 2.000 450.0 ! DE# 2088 DUPLICATE C7H14OE#5+R2OH=>H2O+R20C4H9+C2H3CHO 1.4E+0007 2.000 -765.0 ! DE# 2089 DUPLICATE C7H14OE#5+R3OOH=>H2O2+R20C4H9+C2H3CHO 6.0E+0011 0.000 17000.0 ! DE# 2090 DUPLICATE C7H14OE#5+R3OOH=>H2O2+R20C4H9+C2H3CHO 2.2E+0012 0.000 15500.0 ! DE# 2091 DUPLICATE C7H14OE#5+R4CH3=>CH4+R20C4H9+C2H3CHO 3.0E-0001 4.000 8200.0 ! DE# 2092 DUPLICATE C7H14OE#5+R4CH3=>CH4+R20C4H9+C2H3CHO 1.1E+0012 0.000 9600.0 ! DE# 2093 DUPLICATE C7H14OE#5+R8CH3OO=>CH3OOH+R20C4H9+C2H3CHO 6.0E+0012 0.000 20000.0 ! DE# 2094 DUPLICATE C7H14OE#5+R8CH3OO=>CH3OOH+R20C4H9+C2H3CHO 1.7E+0013 0.000 17500.0 ! DE# 2095 DUPLICATE C7H14OE#5+R11C2H5=>C2H6+R20C4H9+C2H3CHO 3.0E+0011 0.000 13500.0 ! DE# 2096 DUPLICATE C7H14OE#5+R11C2H5=>C2H6+R20C4H9+C2H3CHO 1.1E+0012 0.000 11000.0 ! DE# 2097 DUPLICATE C7H14OE#6+R1H=>H2+R20C4H9+C2H3CHO 2.9E+0007 2.000 7700.0 ! DE# 2098 DUPLICATE C7H14OE#6+R1H=>H2+R20C4H9+C2H3CHO 5.0E+0007 2.000 5000.0 ! DE# 2099 DUPLICATE C7H14OE#6+R2OH=>H2O+R20C4H9+C2H3CHO 2.7E+0006 2.000 450.0 ! DE# 2100 DUPLICATE C7H14OE#6+R2OH=>H2O+R20C4H9+C2H3CHO 1.4E+0007 2.000 -765.0 ! DE# 2101 DUPLICATE C7H14OE#6+R3OOH=>H2O2+R20C4H9+C2H3CHO 6.0E+0011 0.000 17000.0 ! DE# 2102 DUPLICATE C7H14OE#6+R3OOH=>H2O2+R20C4H9+C2H3CHO 2.2E+0012 0.000 15500.0 ! DE# 2103 DUPLICATE C7H14OE#6+R4CH3=>CH4+R20C4H9+C2H3CHO 3.0E-0001 4.000 8200.0 ! DE# 2104 DUPLICATE C7H14OE#6+R4CH3=>CH4+R20C4H9+C2H3CHO 1.1E+0012 0.000 9600.0 ! DE# 2105 DUPLICATE C7H14OE#6+R8CH3OO=>CH3OOH+R20C4H9+C2H3CHO 6.0E+0012 0.000 20000.0 ! DE# 2106 DUPLICATE C7H14OE#6+R8CH3OO=>CH3OOH+R20C4H9+C2H3CHO 1.7E+0013 0.000 17500.0 ! DE# 2107 DUPLICATE C7H14OE#6+R11C2H5=>C2H6+R20C4H9+C2H3CHO 3.0E+0011 0.000 13500.0 ! DE# 2108 DUPLICATE C7H14OE#6+R11C2H5=>C2H6+R20C4H9+C2H3CHO 1.1E+0012 0.000 11000.0 ! DE# 2109 DUPLICATE C5H10OE#4+R1H=>H2+R19C3H7+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 2110 DUPLICATE C5H10OE#4+R1H=>H2+R19C3H7+CH2COZ 3.2E+0007 2.000 5000.0 ! DE# 2111 DUPLICATE C5H10OE#4+R2OH=>H2O+R19C3H7+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 2112 DUPLICATE C5H10OE#4+R2OH=>H2O+R19C3H7+CH2COZ 9.1E+0006 2.000 -765.0 ! DE# 2113 DUPLICATE C5H10OE#4+R3OOH=>H2O2+R19C3H7+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 2114 DUPLICATE C5H10OE#4+R3OOH=>H2O2+R19C3H7+CH2COZ 1.4E+0012 0.000 15500.0 ! DE# 2115 DUPLICATE C5H10OE#4+R4CH3=>CH4+R19C3H7+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 2116 DUPLICATE C5H10OE#4+R4CH3=>CH4+R19C3H7+CH2COZ 7.0E+0011 0.000 9600.0 ! DE# 2117 DUPLICATE C5H10OE#4+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 2118 DUPLICATE C5H10OE#4+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 1.0E+0013 0.000 17500.0 ! DE# 2119 DUPLICATE C5H10OE#4+R11C2H5=>C2H6+R19C3H7+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 2120 DUPLICATE C5H10OE#4+R11C2H5=>C2H6+R19C3H7+CH2COZ 7.0E+0011 0.000 11000.0 ! DE# 2121 DUPLICATE C6H12OE#3+R1H=>H2+R19C3H7+C2H3CHO 2.9E+0007 2.000 7700.0 ! DE# 2122 DUPLICATE C6H12OE#3+R1H=>H2+R19C3H7+C2H3CHO 4.1E+0007 2.000 5000.0 ! DE# 2123 DUPLICATE C6H12OE#3+R2OH=>H2O+R19C3H7+C2H3CHO 2.7E+0006 2.000 450.0 ! DE# 2124 DUPLICATE C6H12OE#3+R2OH=>H2O+R19C3H7+C2H3CHO 1.1E+0007 2.000 -765.0 ! DE# 2125 DUPLICATE C6H12OE#3+R3OOH=>H2O2+R19C3H7+C2H3CHO 6.0E+0011 0.000 17000.0 ! DE# 2126 DUPLICATE C6H12OE#3+R3OOH=>H2O2+R19C3H7+C2H3CHO 1.8E+0012 0.000 15500.0 ! DE# 2127 DUPLICATE C6H12OE#3+R4CH3=>CH4+R19C3H7+C2H3CHO 3.0E-0001 4.000 8200.0 ! DE# 2128 DUPLICATE C6H12OE#3+R4CH3=>CH4+R19C3H7+C2H3CHO 9.0E+0011 0.000 9600.0 ! DE# 2129 DUPLICATE C6H12OE#3+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHO 6.0E+0012 0.000 20000.0 ! DE# 2130 DUPLICATE C6H12OE#3+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHO 1.3E+0013 0.000 17500.0 ! DE# 2131 DUPLICATE C6H12OE#3+R11C2H5=>C2H6+R19C3H7+C2H3CHO 3.0E+0011 0.000 13500.0 ! DE# 2132 DUPLICATE C6H12OE#3+R11C2H5=>C2H6+R19C3H7+C2H3CHO 9.0E+0011 0.000 11000.0 ! DE# 2133 DUPLICATE C6H12OE#4+R1H=>H2+R19C3H7+C2H3CHO 2.9E+0007 2.000 7700.0 ! DE# 2134 DUPLICATE C6H12OE#4+R1H=>H2+R19C3H7+C2H3CHO 4.1E+0007 2.000 5000.0 ! DE# 2135 DUPLICATE C6H12OE#4+R2OH=>H2O+R19C3H7+C2H3CHO 2.7E+0006 2.000 450.0 ! DE# 2136 DUPLICATE C6H12OE#4+R2OH=>H2O+R19C3H7+C2H3CHO 1.1E+0007 2.000 -765.0 ! DE# 2137 DUPLICATE C6H12OE#4+R3OOH=>H2O2+R19C3H7+C2H3CHO 6.0E+0011 0.000 17000.0 ! DE# 2138 DUPLICATE C6H12OE#4+R3OOH=>H2O2+R19C3H7+C2H3CHO 1.8E+0012 0.000 15500.0 ! DE# 2139 DUPLICATE C6H12OE#4+R4CH3=>CH4+R19C3H7+C2H3CHO 3.0E-0001 4.000 8200.0 ! DE# 2140 DUPLICATE C6H12OE#4+R4CH3=>CH4+R19C3H7+C2H3CHO 9.0E+0011 0.000 9600.0 ! DE# 2141 DUPLICATE C6H12OE#4+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHO 6.0E+0012 0.000 20000.0 ! DE# 2142 DUPLICATE C6H12OE#4+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHO 1.3E+0013 0.000 17500.0 ! DE# 2143 DUPLICATE C6H12OE#4+R11C2H5=>C2H6+R19C3H7+C2H3CHO 3.0E+0011 0.000 13500.0 ! DE# 2144 DUPLICATE C6H12OE#4+R11C2H5=>C2H6+R19C3H7+C2H3CHO 9.0E+0011 0.000 11000.0 ! DE# 2145 DUPLICATE C6H12OE#5+R1H=>H2+R19C3H7+C2H3CHO 2.9E+0007 2.000 7700.0 ! DE# 2146 DUPLICATE C6H12OE#5+R1H=>H2+R19C3H7+C2H3CHO 4.1E+0007 2.000 5000.0 ! DE# 2147 DUPLICATE C6H12OE#5+R2OH=>H2O+R19C3H7+C2H3CHO 2.7E+0006 2.000 450.0 ! DE# 2148 DUPLICATE C6H12OE#5+R2OH=>H2O+R19C3H7+C2H3CHO 1.1E+0007 2.000 -765.0 ! DE# 2149 DUPLICATE C6H12OE#5+R3OOH=>H2O2+R19C3H7+C2H3CHO 6.0E+0011 0.000 17000.0 ! DE# 2150 DUPLICATE C6H12OE#5+R3OOH=>H2O2+R19C3H7+C2H3CHO 1.8E+0012 0.000 15500.0 ! DE# 2151 DUPLICATE C6H12OE#5+R4CH3=>CH4+R19C3H7+C2H3CHO 3.0E-0001 4.000 8200.0 ! DE# 2152 DUPLICATE C6H12OE#5+R4CH3=>CH4+R19C3H7+C2H3CHO 9.0E+0011 0.000 9600.0 ! DE# 2153 DUPLICATE C6H12OE#5+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHO 6.0E+0012 0.000 20000.0 ! DE# 2154 DUPLICATE C6H12OE#5+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHO 1.3E+0013 0.000 17500.0 ! DE# 2155 DUPLICATE C6H12OE#5+R11C2H5=>C2H6+R19C3H7+C2H3CHO 3.0E+0011 0.000 13500.0 ! DE# 2156 DUPLICATE C6H12OE#5+R11C2H5=>C2H6+R19C3H7+C2H3CHO 9.0E+0011 0.000 11000.0 ! DE# 2157 DUPLICATE C6H12OE#6+R1H=>H2+R19C3H7+C2H3CHO 2.9E+0007 2.000 7700.0 ! DE# 2158 DUPLICATE C6H12OE#6+R1H=>H2+R19C3H7+C2H3CHO 4.1E+0007 2.000 5000.0 ! DE# 2159 DUPLICATE C6H12OE#6+R2OH=>H2O+R19C3H7+C2H3CHO 2.7E+0006 2.000 450.0 ! DE# 2160 DUPLICATE C6H12OE#6+R2OH=>H2O+R19C3H7+C2H3CHO 1.1E+0007 2.000 -765.0 ! DE# 2161 DUPLICATE C6H12OE#6+R3OOH=>H2O2+R19C3H7+C2H3CHO 6.0E+0011 0.000 17000.0 ! DE# 2162 DUPLICATE C6H12OE#6+R3OOH=>H2O2+R19C3H7+C2H3CHO 1.8E+0012 0.000 15500.0 ! DE# 2163 DUPLICATE C6H12OE#6+R4CH3=>CH4+R19C3H7+C2H3CHO 3.0E-0001 4.000 8200.0 ! DE# 2164 DUPLICATE C6H12OE#6+R4CH3=>CH4+R19C3H7+C2H3CHO 9.0E+0011 0.000 9600.0 ! DE# 2165 DUPLICATE C6H12OE#6+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHO 6.0E+0012 0.000 20000.0 ! DE# 2166 DUPLICATE C6H12OE#6+R8CH3OO=>CH3OOH+R19C3H7+C2H3CHO 1.3E+0013 0.000 17500.0 ! DE# 2167 DUPLICATE C6H12OE#6+R11C2H5=>C2H6+R19C3H7+C2H3CHO 3.0E+0011 0.000 13500.0 ! DE# 2168 DUPLICATE C6H12OE#6+R11C2H5=>C2H6+R19C3H7+C2H3CHO 9.0E+0011 0.000 11000.0 ! DE# 2169 DUPLICATE C5H10OE#3+R1H=>H2+R19C3H7+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 2170 DUPLICATE C5H10OE#3+R1H=>H2+R19C3H7+CH2COZ 3.2E+0007 2.000 5000.0 ! DE# 2171 DUPLICATE C5H10OE#3+R2OH=>H2O+R19C3H7+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 2172 DUPLICATE C5H10OE#3+R2OH=>H2O+R19C3H7+CH2COZ 9.1E+0006 2.000 -765.0 ! DE# 2173 DUPLICATE C5H10OE#3+R3OOH=>H2O2+R19C3H7+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 2174 DUPLICATE C5H10OE#3+R3OOH=>H2O2+R19C3H7+CH2COZ 1.4E+0012 0.000 15500.0 ! DE# 2175 DUPLICATE C5H10OE#3+R4CH3=>CH4+R19C3H7+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 2176 DUPLICATE C5H10OE#3+R4CH3=>CH4+R19C3H7+CH2COZ 7.0E+0011 0.000 9600.0 ! DE# 2177 DUPLICATE C5H10OE#3+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 2178 DUPLICATE C5H10OE#3+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 1.0E+0013 0.000 17500.0 ! DE# 2179 DUPLICATE C5H10OE#3+R11C2H5=>C2H6+R19C3H7+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 2180 DUPLICATE C5H10OE#3+R11C2H5=>C2H6+R19C3H7+CH2COZ 7.0E+0011 0.000 11000.0 ! DE# 2181 DUPLICATE C5H10OE#5+R1H=>H2+R19C3H7+CH2COZ 2.9E+0007 2.000 7700.0 ! DE# 2182 DUPLICATE C5H10OE#5+R1H=>H2+R19C3H7+CH2COZ 3.2E+0007 2.000 5000.0 ! DE# 2183 DUPLICATE C5H10OE#5+R2OH=>H2O+R19C3H7+CH2COZ 2.7E+0006 2.000 450.0 ! DE# 2184 DUPLICATE C5H10OE#5+R2OH=>H2O+R19C3H7+CH2COZ 9.1E+0006 2.000 -765.0 ! DE# 2185 DUPLICATE C5H10OE#5+R3OOH=>H2O2+R19C3H7+CH2COZ 6.0E+0011 0.000 17000.0 ! DE# 2186 DUPLICATE C5H10OE#5+R3OOH=>H2O2+R19C3H7+CH2COZ 1.4E+0012 0.000 15500.0 ! DE# 2187 DUPLICATE C5H10OE#5+R4CH3=>CH4+R19C3H7+CH2COZ 3.0E-0001 4.000 8200.0 ! DE# 2188 DUPLICATE C5H10OE#5+R4CH3=>CH4+R19C3H7+CH2COZ 7.0E+0011 0.000 9600.0 ! DE# 2189 DUPLICATE C5H10OE#5+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 6.0E+0012 0.000 20000.0 ! DE# 2190 DUPLICATE C5H10OE#5+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 1.0E+0013 0.000 17500.0 ! DE# 2191 DUPLICATE C5H10OE#5+R11C2H5=>C2H6+R19C3H7+CH2COZ 3.0E+0011 0.000 13500.0 ! DE# 2192 DUPLICATE C5H10OE#5+R11C2H5=>C2H6+R19C3H7+CH2COZ 7.0E+0011 0.000 11000.0 ! DE# 2193 DUPLICATE C5H10OE#6+R1H=>H2+R19C3H7+CH2COZ 4.5E+0007 2.000 5000.0 ! DE# 2194 C5H10OE#6+R2OH=>H2O+R19C3H7+CH2COZ 1.3E+0007 2.000 -765.0 ! DE# 2195 C5H10OE#6+R3OOH=>H2O2+R19C3H7+CH2COZ 2.0E+0012 0.000 15500.0 ! DE# 2196 C5H10OE#6+R4CH3=>CH4+R19C3H7+CH2COZ 1.0E+0012 0.000 9600.0 ! DE# 2197 C5H10OE#6+R8CH3OO=>CH3OOH+R19C3H7+CH2COZ 1.5E+0013 0.000 17500.0 ! DE# 2198 C5H10OE#6+R11C2H5=>C2H6+R19C3H7+CH2COZ 1.0E+0012 0.000 11000.0 ! DE# 2199 C9H18OE#3+R1H=>H2+R40C5H11+C4H6OKZ 2.9E+0007 2.000 7700.0 ! DE# 2200 DUPLICATE C9H18OE#3+R1H=>H2+R40C5H11+C4H6OKZ 6.8E+0007 2.000 5000.0 ! DE# 2201 DUPLICATE C9H18OE#3+R2OH=>H2O+R40C5H11+C4H6OKZ 2.7E+0006 2.000 450.0 ! DE# 2202 DUPLICATE C9H18OE#3+R2OH=>H2O+R40C5H11+C4H6OKZ 2.0E+0007 2.000 -765.0 ! DE# 2203 DUPLICATE C9H18OE#3+R3OOH=>H2O2+R40C5H11+C4H6OKZ 6.0E+0011 0.000 17000.0 ! DE# 2204 DUPLICATE C9H18OE#3+R3OOH=>H2O2+R40C5H11+C4H6OKZ 3.0E+0012 0.000 15500.0 ! DE# 2205 DUPLICATE C9H18OE#3+R4CH3=>CH4+R40C5H11+C4H6OKZ 3.0E-0001 4.000 8200.0 ! DE# 2206 DUPLICATE C9H18OE#3+R4CH3=>CH4+R40C5H11+C4H6OKZ 1.5E+0012 0.000 9600.0 ! DE# 2207 DUPLICATE C9H18OE#3+R8CH3OO=>CH3OOH+R40C5H11+C4H6OKZ 6.0E+0012 0.000 20000.0 ! DE# 2208 DUPLICATE C9H18OE#3+R8CH3OO=>CH3OOH+R40C5H11+C4H6OKZ 2.3E+0013 0.000 17500.0 ! DE# 2209 DUPLICATE C9H18OE#3+R11C2H5=>C2H6+R40C5H11+C4H6OKZ 3.0E+0011 0.000 13500.0 ! DE# 2210 DUPLICATE C9H18OE#3+R11C2H5=>C2H6+R40C5H11+C4H6OKZ 1.5E+0012 0.000 11000.0 ! DE# 2211 DUPLICATE ! Metatheses of oxetanes, furanes and pyranes C10H20OE#4+R1H=>H2+C10H19OE#4 2.9E+0007 2.000 7700.0 ! ME# 2212 DUPLICATE C10H20OE#4+R1H=>H2+C10H19OE#4 7.7E+0007 2.000 5000.0 ! ME# 2213 DUPLICATE C10H20OE#4+R2OH=>H2O+C10H19OE#4 2.7E+0006 2.000 450.0 ! ME# 2214 DUPLICATE C10H20OE#4+R2OH=>H2O+C10H19OE#4 2.2E+0007 2.000 -765.0 ! ME# 2215 DUPLICATE C10H20OE#4+R3OOH=>H2O2+C10H19OE#4 6.0E+0011 0.000 17000.0 ! ME# 2216 DUPLICATE C10H20OE#4+R3OOH=>H2O2+C10H19OE#4 3.4E+0012 0.000 15500.0 ! ME# 2217 DUPLICATE C10H20OE#4+R4CH3=>CH4+C10H19OE#4 3.0E-0001 4.000 8200.0 ! ME# 2218 DUPLICATE C10H20OE#4+R4CH3=>CH4+C10H19OE#4 1.7E+0012 0.000 9600.0 ! ME# 2219 DUPLICATE C10H20OE#4+R8CH3OO=>CH3OOH+C10H19OE#4 6.0E+0012 0.000 20000.0 ! ME# 2220 DUPLICATE C10H20OE#4+R8CH3OO=>CH3OOH+C10H19OE#4 2.6E+0013 0.000 17500.0 ! ME# 2221 DUPLICATE C10H20OE#4+R11C2H5=>C2H6+C10H19OE#4 3.0E+0011 0.000 13500.0 ! ME# 2222 DUPLICATE C10H20OE#4+R11C2H5=>C2H6+C10H19OE#4 1.7E+0012 0.000 11000.0 ! ME# 2223 DUPLICATE C10H20OE#5+R1H=>H2+C10H19OE#5 2.9E+0007 2.000 7700.0 ! ME# 2224 DUPLICATE C10H20OE#5+R1H=>H2+C10H19OE#5 7.7E+0007 2.000 5000.0 ! ME# 2225 DUPLICATE C10H20OE#5+R2OH=>H2O+C10H19OE#5 2.7E+0006 2.000 450.0 ! ME# 2226 DUPLICATE C10H20OE#5+R2OH=>H2O+C10H19OE#5 2.2E+0007 2.000 -765.0 ! ME# 2227 DUPLICATE C10H20OE#5+R3OOH=>H2O2+C10H19OE#5 6.0E+0011 0.000 17000.0 ! ME# 2228 DUPLICATE C10H20OE#5+R3OOH=>H2O2+C10H19OE#5 3.4E+0012 0.000 15500.0 ! ME# 2229 DUPLICATE C10H20OE#5+R4CH3=>CH4+C10H19OE#5 3.0E-0001 4.000 8200.0 ! ME# 2230 DUPLICATE C10H20OE#5+R4CH3=>CH4+C10H19OE#5 1.7E+0012 0.000 9600.0 ! ME# 2231 DUPLICATE C10H20OE#5+R8CH3OO=>CH3OOH+C10H19OE#5 6.0E+0012 0.000 20000.0 ! ME# 2232 DUPLICATE C10H20OE#5+R8CH3OO=>CH3OOH+C10H19OE#5 2.6E+0013 0.000 17500.0 ! ME# 2233 DUPLICATE C10H20OE#5+R11C2H5=>C2H6+C10H19OE#5 3.0E+0011 0.000 13500.0 ! ME# 2234 DUPLICATE C10H20OE#5+R11C2H5=>C2H6+C10H19OE#5 1.7E+0012 0.000 11000.0 ! ME# 2235 DUPLICATE C10H20OE#6+R1H=>H2+C10H19OE#6 2.9E+0007 2.000 7700.0 ! ME# 2236 DUPLICATE C10H20OE#6+R1H=>H2+C10H19OE#6 7.7E+0007 2.000 5000.0 ! ME# 2237 DUPLICATE C10H20OE#6+R2OH=>H2O+C10H19OE#6 2.7E+0006 2.000 450.0 ! ME# 2238 DUPLICATE C10H20OE#6+R2OH=>H2O+C10H19OE#6 2.2E+0007 2.000 -765.0 ! ME# 2239 DUPLICATE C10H20OE#6+R3OOH=>H2O2+C10H19OE#6 6.0E+0011 0.000 17000.0 ! ME# 2240 DUPLICATE C10H20OE#6+R3OOH=>H2O2+C10H19OE#6 3.4E+0012 0.000 15500.0 ! ME# 2241 DUPLICATE C10H20OE#6+R4CH3=>CH4+C10H19OE#6 3.0E-0001 4.000 8200.0 ! ME# 2242 DUPLICATE C10H20OE#6+R4CH3=>CH4+C10H19OE#6 1.7E+0012 0.000 9600.0 ! ME# 2243 DUPLICATE C10H20OE#6+R8CH3OO=>CH3OOH+C10H19OE#6 6.0E+0012 0.000 20000.0 ! ME# 2244 DUPLICATE C10H20OE#6+R8CH3OO=>CH3OOH+C10H19OE#6 2.6E+0013 0.000 17500.0 ! ME# 2245 DUPLICATE C10H20OE#6+R11C2H5=>C2H6+C10H19OE#6 3.0E+0011 0.000 13500.0 ! ME# 2246 DUPLICATE C10H20OE#6+R11C2H5=>C2H6+C10H19OE#6 1.7E+0012 0.000 11000.0 ! ME# 2247 DUPLICATE ! decompositions of cyclo-ether radicals C10H19OE#4=>R13CH2CHO+C8H16Z 5.0E+0013 0.000 24800.0 ! DE# 2248 C10H19OE#5=>R13CH2CHO+C8H16Z 5.0E+0013 0.000 24800.0 ! DE# 2249 C10H19OE#6=>R13CH2CHO+C8H16Z 5.0E+0013 0.000 24800.0 ! DE# 2250 ! Addition of oxygen on cyclo-ether radicals C10H19OE#4+O2=>C10H19O3E#4U 3.0E+0019 -2.500 0.0 ! ??? 2251 C10H19OE#5+O2=>C10H19O3E#5U 3.0E+0019 -2.500 0.0 ! ??? 2252 C10H19OE#6+O2=>C10H19O3E#6U 3.0E+0019 -2.500 0.0 ! ??? 2253 C10H19O3E#4U=>C10H19OE#4+O2 5.0E+0022 -2.500 40000.0 ! ??? 2254 C10H19O3E#5U=>C10H19OE#5+O2 5.0E+0022 -2.500 40000.0 ! ??? 2255 C10H19O3E#6U=>C10H19OE#6+O2 5.0E+0022 -2.500 40000.0 ! ??? 2256 ! O2 elimination ! Isomerization ! Cylo-ether keto-hydroperoxide ester formation ! Decomposition of cylo-ether keto-hydroperoxide ester ! Isomerization of peroxy-radicals C10H19O3E#4U=>C10H19O3E#4P 8.0E+0013 0.000 25500.0 ! ??? 2257 C10H19O3E#5U=>C10H19O3E#5P 8.0E+0013 0.000 25500.0 ! ??? 2258 C10H19O3E#6U=>C10H19O3E#6P 8.0E+0013 0.000 25500.0 ! ??? 2259 C10H19O3E#4P=>C10H19O3E#4U 4.8E+0012 0.000 19000.0 ! ??? 2260 C10H19O3E#5P=>C10H19O3E#5U 4.8E+0012 0.000 19000.0 ! ??? 2261 C10H19O3E#6P=>C10H19O3E#6U 4.8E+0012 0.000 19000.0 ! ??? 2262 !Addition of oxygen on cyclo-peroxy radicals C10H19O3E#4P+O2=>C10H19O5E#4UP 3.0E+0019 -2.500 0.0 ! ??? 2263 C10H19O3E#5P+O2=>C10H19O5E#5UP 3.0E+0019 -2.500 0.0 ! ??? 2264 C10H19O3E#6P+O2=>C10H19O5E#6UP 3.0E+0019 -2.500 0.0 ! ??? 2265 C10H19O5E#4UP=>C10H19O3E#4P+O2 5.0E+0022 -2.500 40000.0 ! ??? 2266 C10H19O5E#5UP=>C10H19O3E#5P+O2 5.0E+0022 -2.500 40000.0 ! ??? 2267 C10H19O5E#6UP=>C10H19O3E#6P+O2 5.0E+0022 -2.500 40000.0 ! ??? 2268 ! Formation of cyclo-ether ketohydroperoxydes C10H19O5E#4UP=>R2OH+C10H18O4E#4KP 1.0E+0009 0.000 7500.0 ! ??? 2269 C10H19O5E#5UP=>R2OH+C10H18O4E#5KP 1.0E+0009 0.000 7500.0 ! ??? 2270 C10H19O5E#6UP=>R2OH+C10H18O4E#6KP 1.0E+0009 0.000 7500.0 ! ??? 2271 ! Decomposition of cyclo-ether ketohydroperoxydes C10H18O4E#4KP=>R2OH+CO2+R5CHO+C8H16Z 1.5E+0016 0.000 43000.0 ! #KP 2272 C10H18O4E#5KP=>R2OH+CO2+R5CHO+C8H16Z 1.5E+0016 0.000 43000.0 ! #KP 2273 C10H18O4E#6KP=>R2OH+CO2+R5CHO+C8H16Z 1.5E+0016 0.000 43000.0 ! #KP 2274 ! Olefin reactions ! addition of H and CH3 on olefins C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 1560.0 ! ADZ 2277 DUPLICATE C4H8Y+R1H=>R20C4H9 1.3E+0013 0.000 3260.0 ! ADZ 2278 DUPLICATE C4H8Y+R4CH3=>C3H6Y+R11C2H5 9.6E+0010 0.000 8000.0 ! ADZ 2279 C10H20Z+R1H=>R26C10H21 1.3E+0013 0.000 1560.0 ! ADZ 2280 DUPLICATE C10H20Z+R1H=>R26C10H21 1.3E+0013 0.000 3260.0 ! ADZ 2281 DUPLICATE C10H20Z+R4CH3=>C4H8Y+R36C7H15 1.7E+0011 0.000 7400.0 ! ADZ 2282 C10H20Z+R4CH3=>C3H6Y+R34C8H17 9.6E+0010 0.000 8000.0 ! ADZ 2283 C9H18Z+R1H=>R366C9H19 1.3E+0013 0.000 1560.0 ! ADZ 2284 DUPLICATE C9H18Z+R1H=>R366C9H19 1.3E+0013 0.000 3260.0 ! ADZ 2285 DUPLICATE C9H18Z+R4CH3=>C4H8Y+R38C6H13 1.7E+0011 0.000 7400.0 ! ADZ 2286 C9H18Z+R4CH3=>C3H6Y+R36C7H15 9.6E+0010 0.000 8000.0 ! ADZ 2287 C5H10+R1H=>R40C5H11 1.3E+0013 0.000 1560.0 ! ADZ 2288 DUPLICATE C5H10+R1H=>R40C5H11 1.3E+0013 0.000 3260.0 ! ADZ 2289 DUPLICATE C5H10+R4CH3=>C4H8Y+R11C2H5 1.7E+0011 0.000 7400.0 ! ADZ 2290 C5H10+R4CH3=>C3H6Y+R19C3H7 9.6E+0010 0.000 8000.0 ! ADZ 2291 C8H16Z+R1H=>R34C8H17 1.3E+0013 0.000 1560.0 ! ADZ 2292 DUPLICATE C8H16Z+R1H=>R34C8H17 1.3E+0013 0.000 3260.0 ! ADZ 2293 DUPLICATE C8H16Z+R4CH3=>C4H8Y+R40C5H11 1.7E+0011 0.000 7400.0 ! ADZ 2294 C8H16Z+R4CH3=>C3H6Y+R38C6H13 9.6E+0010 0.000 8000.0 ! ADZ 2295 C6H12Z+R1H=>R38C6H13 1.3E+0013 0.000 1560.0 ! ADZ 2296 DUPLICATE C6H12Z+R1H=>R38C6H13 1.3E+0013 0.000 3260.0 ! ADZ 2297 DUPLICATE C6H12Z+R4CH3=>C4H8Y+R19C3H7 1.7E+0011 0.000 7400.0 ! ADZ 2298 C6H12Z+R4CH3=>C3H6Y+R20C4H9 9.6E+0010 0.000 8000.0 ! ADZ 2299 C7H14Z+R1H=>R36C7H15 1.3E+0013 0.000 1560.0 ! ADZ 2300 DUPLICATE C7H14Z+R1H=>R36C7H15 1.3E+0013 0.000 3260.0 ! ADZ 2301 DUPLICATE C7H14Z+R4CH3=>C4H8Y+R20C4H9 1.7E+0011 0.000 7400.0 ! ADZ 2302 C7H14Z+R4CH3=>C3H6Y+R40C5H11 9.6E+0010 0.000 8000.0 ! ADZ 2303 C5H10Y+R1H=>R40C5H11 1.3E+0013 0.000 1560.0 ! ADZ 2304 DUPLICATE C5H10Y+R1H=>R40C5H11 1.3E+0013 0.000 3260.0 ! ADZ 2305 DUPLICATE C5H10Y+R4CH3=>C4H8Y+R11C2H5 1.7E+0011 0.000 7400.0 ! ADZ 2306 C5H10Y+R4CH3=>C3H6Y+R19C3H7 9.6E+0010 0.000 8000.0 ! ADZ 2307 ! addition of OH on olefins C4H8Y+R2OH=>R19C3H7+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 2311 C10H20Z+R2OH=>R4CH3+C9H18OA 1.4E+0012 0.000 -1040.0 ! ADZ 2312 C10H20Z+R2OH=>R366C9H19+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 2313 C9H18Z+R2OH=>R4CH3+C8H16OA 1.4E+0012 0.000 -1040.0 ! ADZ 2314 C9H18Z+R2OH=>R34C8H17+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 2315 C5H10+R2OH=>R4CH3+C4H8OA 1.4E+0012 0.000 -1040.0 ! ADZ 2316 C5H10+R2OH=>R20C4H9+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 2317 C8H16Z+R2OH=>R4CH3+C7H14OA 1.4E+0012 0.000 -1040.0 ! ADZ 2318 C8H16Z+R2OH=>R36C7H15+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 2319 C6H12Z+R2OH=>R4CH3+C5H10OA 1.4E+0012 0.000 -1040.0 ! ADZ 2320 C6H12Z+R2OH=>R40C5H11+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 2321 C7H14Z+R2OH=>R4CH3+C6H12OA 1.4E+0012 0.000 -1040.0 ! ADZ 2322 C7H14Z+R2OH=>R38C6H13+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 2323 C5H10Y+R2OH=>R4CH3+C4H8OA 1.4E+0012 0.000 -1040.0 ! ADZ 2324 C5H10Y+R2OH=>R20C4H9+HCHO 1.4E+0012 0.000 -1040.0 ! ADZ 2325 ! addition of O on olefins C4H8Y+B1O=>CH2COZ+R1H+R11C2H5 1.2E+0005 2.560 -1130.0 ! AOZ 2326 C10H20Z+B1O=>CH2COZ+R1H+R34C8H17 1.2E+0005 2.560 -1130.0 ! AOZ 2326 C9H18Z+B1O=>CH2COZ+R1H+R36C7H15 1.2E+0005 2.560 -1130.0 ! AOZ 2326 C5H10+B1O=>CH2COZ+R1H+R19C3H7 1.2E+0005 2.560 -1130.0 ! AOZ 2326 C8H16Z+B1O=>CH2COZ+R1H+R38C6H13 1.2E+0005 2.560 -1130.0 ! AOZ 2326 C6H12Z+B1O=>CH2COZ+R1H+R20C4H9 1.2E+0005 2.560 -1130.0 ! AOZ 2326 C7H14Z+B1O=>CH2COZ+R1H+R40C5H11 1.2E+0005 2.560 -1130.0 ! AOZ 2326 C5H10Y+B1O=>CH2COZ+R1H+R19C3H7 1.2E+0005 2.560 -1130.0 ! AOZ 2326 ! retroene reactions C10H20Z=>C3H6Y+C7H14Z 8.0E+0012 0.000 56500.0 ! RTZ 2326 C9H18Z=>C3H6Y+C6H12Z 8.0E+0012 0.000 56500.0 ! RTZ 2327 C5H10=>C3H6Y+C2H4Z 8.0E+0012 0.000 56500.0 ! RTZ 2328 C8H16Z=>C3H6Y+C5H10 8.0E+0012 0.000 56500.0 ! RTZ 2329 C6H12Z=>C3H6Y+C3H6Y 8.0E+0012 0.000 56500.0 ! RTZ 2330 C7H14Z=>C3H6Y+C4H8Y 8.0E+0012 0.000 56500.0 ! RTZ 2331 C5H10Y=>C3H6Y+C2H4Z 8.0E+0012 0.000 56500.0 ! RTZ 2332 ! addition of OOH on olefins C3H6Y+R3OOH=>R2OH+C3H6OE#3 1.0E+0012 0.000 14200.0 ! ADZ 2333 C4H8Y+R3OOH=>R2OH+C4H8OE#3 1.0E+0012 0.000 14200.0 ! ADZ 2334 C10H20Z+R3OOH=>R2OH+C10H20OE#3 1.0E+0012 0.000 14200.0 ! ADZ 2335 C9H18Z+R3OOH=>R2OH+C9H18OE#3 1.0E+0012 0.000 14200.0 ! ADZ 2336 C5H10+R3OOH=>R2OH+C5H10OE#3 1.0E+0012 0.000 14200.0 ! ADZ 2337 C8H16Z+R3OOH=>R2OH+C8H16OE#3 1.0E+0012 0.000 14200.0 ! ADZ 2338 C6H12Z+R3OOH=>R2OH+C6H12OE#3 1.0E+0012 0.000 14200.0 ! ADZ 2339 C7H14Z+R3OOH=>R2OH+C7H14OE#3 1.0E+0012 0.000 14200.0 ! ADZ 2340 C5H10Y+R3OOH=>R2OH+C5H10OE#3 1.0E+0012 0.000 14200.0 ! ADZ 2341 ! olefin to dienes C10H20Z+R1H=>H2+C4H6Z2+R38C6H13 5.4E+0004 2.500 -1900.0 ! MZ 2342 DUPLICATE C10H20Z+R1H=>H2+C4H6Z2+R38C6H13 2.9E+0007 2.000 7700.0 ! MZ 2343 DUPLICATE C10H20Z+R1H=>H2+C4H6Z2+R38C6H13 5.4E+0007 2.000 5000.0 ! MZ 2344 DUPLICATE C10H20Z+R2OH=>H2O+C4H6Z2+R38C6H13 3.0E+0006 2.000 -1520.0 ! MZ 2345 DUPLICATE C10H20Z+R2OH=>H2O+C4H6Z2+R38C6H13 2.7E+0006 2.000 450.0 ! MZ 2346 DUPLICATE C10H20Z+R2OH=>H2O+C4H6Z2+R38C6H13 1.5E+0007 2.000 -765.0 ! MZ 2347 DUPLICATE C10H20Z+R3OOH=>H2O2+C4H6Z2+R38C6H13 6.4E+0003 2.600 12400.0 ! MZ 2348 DUPLICATE C10H20Z+R3OOH=>H2O2+C4H6Z2+R38C6H13 6.0E+0011 0.000 17000.0 ! MZ 2349 DUPLICATE C10H20Z+R3OOH=>H2O2+C4H6Z2+R38C6H13 2.4E+0012 0.000 15500.0 ! MZ 2350 DUPLICATE C10H20Z+R4CH3=>CH4+C4H6Z2+R38C6H13 1.0E+0011 0.000 7300.0 ! MZ 2351 DUPLICATE C10H20Z+R4CH3=>CH4+C4H6Z2+R38C6H13 3.0E-0001 4.000 8200.0 ! MZ 2352 DUPLICATE C10H20Z+R4CH3=>CH4+C4H6Z2+R38C6H13 1.2E+0012 0.000 9600.0 ! MZ 2353 DUPLICATE C10H20Z+R8CH3OO=>CH3OOH+C4H6Z2+R38C6H13 1.0E+0012 0.000 14550.0 ! MZ 2354 DUPLICATE C10H20Z+R8CH3OO=>CH3OOH+C4H6Z2+R38C6H13 6.0E+0012 0.000 20000.0 ! MZ 2355 DUPLICATE C10H20Z+R8CH3OO=>CH3OOH+C4H6Z2+R38C6H13 1.8E+0013 0.000 17500.0 ! MZ 2356 DUPLICATE C10H20Z+R11C2H5=>C2H6+C4H6Z2+R38C6H13 1.5E+0000 3.500 4140.0 ! MZ 2357 DUPLICATE C10H20Z+R11C2H5=>C2H6+C4H6Z2+R38C6H13 3.0E+0011 0.000 13500.0 ! MZ 2358 DUPLICATE C10H20Z+R11C2H5=>C2H6+C4H6Z2+R38C6H13 1.2E+0012 0.000 11000.0 ! MZ 2359 DUPLICATE C9H18Z+R1H=>H2+C4H6Z2+R40C5H11 5.4E+0004 2.500 -1900.0 ! MZ 2360 DUPLICATE C9H18Z+R1H=>H2+C4H6Z2+R40C5H11 2.9E+0007 2.000 7700.0 ! MZ 2361 DUPLICATE C9H18Z+R1H=>H2+C4H6Z2+R40C5H11 4.5E+0007 2.000 5000.0 ! MZ 2362 DUPLICATE C9H18Z+R2OH=>H2O+C4H6Z2+R40C5H11 3.0E+0006 2.000 -1520.0 ! MZ 2363 DUPLICATE C9H18Z+R2OH=>H2O+C4H6Z2+R40C5H11 2.7E+0006 2.000 450.0 ! MZ 2364 DUPLICATE C9H18Z+R2OH=>H2O+C4H6Z2+R40C5H11 1.3E+0007 2.000 -765.0 ! MZ 2365 DUPLICATE C9H18Z+R3OOH=>H2O2+C4H6Z2+R40C5H11 6.4E+0003 2.600 12400.0 ! MZ 2366 DUPLICATE C9H18Z+R3OOH=>H2O2+C4H6Z2+R40C5H11 6.0E+0011 0.000 17000.0 ! MZ 2367 DUPLICATE C9H18Z+R3OOH=>H2O2+C4H6Z2+R40C5H11 2.0E+0012 0.000 15500.0 ! MZ 2368 DUPLICATE C9H18Z+R4CH3=>CH4+C4H6Z2+R40C5H11 1.0E+0011 0.000 7300.0 ! MZ 2369 DUPLICATE C9H18Z+R4CH3=>CH4+C4H6Z2+R40C5H11 3.0E-0001 4.000 8200.0 ! MZ 2370 DUPLICATE C9H18Z+R4CH3=>CH4+C4H6Z2+R40C5H11 1.0E+0012 0.000 9600.0 ! MZ 2371 DUPLICATE C9H18Z+R8CH3OO=>CH3OOH+C4H6Z2+R40C5H11 1.0E+0012 0.000 14550.0 ! MZ 2372 DUPLICATE C9H18Z+R8CH3OO=>CH3OOH+C4H6Z2+R40C5H11 6.0E+0012 0.000 20000.0 ! MZ 2373 DUPLICATE C9H18Z+R8CH3OO=>CH3OOH+C4H6Z2+R40C5H11 1.5E+0013 0.000 17500.0 ! MZ 2374 DUPLICATE C9H18Z+R11C2H5=>C2H6+C4H6Z2+R40C5H11 1.5E+0000 3.500 4140.0 ! MZ 2375 DUPLICATE C9H18Z+R11C2H5=>C2H6+C4H6Z2+R40C5H11 3.0E+0011 0.000 13500.0 ! MZ 2376 DUPLICATE C9H18Z+R11C2H5=>C2H6+C4H6Z2+R40C5H11 1.0E+0012 0.000 11000.0 ! MZ 2377 DUPLICATE C5H10+R1H=>H2+C4H6Z2+R4CH3 5.4E+0004 2.500 -1900.0 ! MZ 2378 DUPLICATE C5H10+R1H=>H2+C4H6Z2+R4CH3 2.9E+0007 2.000 7700.0 ! MZ 2379 DUPLICATE C5H10+R1H=>H2+C4H6Z2+R4CH3 9.0E+0006 2.000 5000.0 ! MZ 2380 DUPLICATE C5H10+R2OH=>H2O+C4H6Z2+R4CH3 3.0E+0006 2.000 -1520.0 ! MZ 2381 DUPLICATE C5H10+R2OH=>H2O+C4H6Z2+R4CH3 2.7E+0006 2.000 450.0 ! MZ 2382 DUPLICATE C5H10+R2OH=>H2O+C4H6Z2+R4CH3 2.6E+0006 2.000 -765.0 ! MZ 2383 DUPLICATE C5H10+R3OOH=>H2O2+C4H6Z2+R4CH3 6.4E+0003 2.600 12400.0 ! MZ 2384 DUPLICATE C5H10+R3OOH=>H2O2+C4H6Z2+R4CH3 6.0E+0011 0.000 17000.0 ! MZ 2385 DUPLICATE C5H10+R3OOH=>H2O2+C4H6Z2+R4CH3 4.0E+0011 0.000 15500.0 ! MZ 2386 DUPLICATE C5H10+R4CH3=>CH4+C4H6Z2+R4CH3 1.0E+0011 0.000 7300.0 ! MZ 2387 DUPLICATE C5H10+R4CH3=>CH4+C4H6Z2+R4CH3 3.0E-0001 4.000 8200.0 ! MZ 2388 DUPLICATE C5H10+R4CH3=>CH4+C4H6Z2+R4CH3 2.0E+0011 0.000 9600.0 ! MZ 2389 DUPLICATE C5H10+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 1.0E+0012 0.000 14550.0 ! MZ 2390 DUPLICATE C5H10+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 6.0E+0012 0.000 20000.0 ! MZ 2391 DUPLICATE C5H10+R8CH3OO=>CH3OOH+C4H6Z2+R4CH3 3.0E+0012 0.000 17500.0 ! MZ 2392 DUPLICATE C5H10+R11C2H5=>C2H6+C4H6Z2+R4CH3 1.5E+0000 3.500 4140.0 ! MZ 2393 DUPLICATE C5H10+R11C2H5=>C2H6+C4H6Z2+R4CH3 3.0E+0011 0.000 13500.0 ! MZ 2394 DUPLICATE C5H10+R11C2H5=>C2H6+C4H6Z2+R4CH3 2.0E+0011 0.000 11000.0 ! MZ 2395 DUPLICATE C8H16Z+R1H=>H2+C4H6Z2+R20C4H9 5.4E+0004 2.500 -1900.0 ! MZ 2396 DUPLICATE C8H16Z+R1H=>H2+C4H6Z2+R20C4H9 2.9E+0007 2.000 7700.0 ! MZ 2397 DUPLICATE C8H16Z+R1H=>H2+C4H6Z2+R20C4H9 3.6E+0007 2.000 5000.0 ! MZ 2398 DUPLICATE C8H16Z+R2OH=>H2O+C4H6Z2+R20C4H9 3.0E+0006 2.000 -1520.0 ! MZ 2399 DUPLICATE C8H16Z+R2OH=>H2O+C4H6Z2+R20C4H9 2.7E+0006 2.000 450.0 ! MZ 2400 DUPLICATE C8H16Z+R2OH=>H2O+C4H6Z2+R20C4H9 1.0E+0007 2.000 -765.0 ! MZ 2401 DUPLICATE C8H16Z+R3OOH=>H2O2+C4H6Z2+R20C4H9 6.4E+0003 2.600 12400.0 ! MZ 2402 DUPLICATE C8H16Z+R3OOH=>H2O2+C4H6Z2+R20C4H9 6.0E+0011 0.000 17000.0 ! MZ 2403 DUPLICATE C8H16Z+R3OOH=>H2O2+C4H6Z2+R20C4H9 1.6E+0012 0.000 15500.0 ! MZ 2404 DUPLICATE C8H16Z+R4CH3=>CH4+C4H6Z2+R20C4H9 1.0E+0011 0.000 7300.0 ! MZ 2405 DUPLICATE C8H16Z+R4CH3=>CH4+C4H6Z2+R20C4H9 3.0E-0001 4.000 8200.0 ! MZ 2406 DUPLICATE C8H16Z+R4CH3=>CH4+C4H6Z2+R20C4H9 8.0E+0011 0.000 9600.0 ! MZ 2407 DUPLICATE C8H16Z+R8CH3OO=>CH3OOH+C4H6Z2+R20C4H9 1.0E+0012 0.000 14550.0 ! MZ 2408 DUPLICATE C8H16Z+R8CH3OO=>CH3OOH+C4H6Z2+R20C4H9 6.0E+0012 0.000 20000.0 ! MZ 2409 DUPLICATE C8H16Z+R8CH3OO=>CH3OOH+C4H6Z2+R20C4H9 1.2E+0013 0.000 17500.0 ! MZ 2410 DUPLICATE C8H16Z+R11C2H5=>C2H6+C4H6Z2+R20C4H9 1.5E+0000 3.500 4140.0 ! MZ 2411 DUPLICATE C8H16Z+R11C2H5=>C2H6+C4H6Z2+R20C4H9 3.0E+0011 0.000 13500.0 ! MZ 2412 DUPLICATE C8H16Z+R11C2H5=>C2H6+C4H6Z2+R20C4H9 8.0E+0011 0.000 11000.0 ! MZ 2413 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 5.4E+0004 2.500 -1900.0 ! MZ 2414 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 2.9E+0007 2.000 7700.0 ! MZ 2415 DUPLICATE C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 1.8E+0007 2.000 5000.0 ! MZ 2416 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 3.0E+0006 2.000 -1520.0 ! MZ 2417 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 2.7E+0006 2.000 450.0 ! MZ 2418 DUPLICATE C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 5.2E+0006 2.000 -765.0 ! MZ 2419 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 6.4E+0003 2.600 12400.0 ! MZ 2420 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 6.0E+0011 0.000 17000.0 ! MZ 2421 DUPLICATE C6H12Z+R3OOH=>H2O2+C4H6Z2+R11C2H5 8.0E+0011 0.000 15500.0 ! MZ 2422 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 1.0E+0011 0.000 7300.0 ! MZ 2423 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 3.0E-0001 4.000 8200.0 ! MZ 2424 DUPLICATE C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 4.0E+0011 0.000 9600.0 ! MZ 2425 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 1.0E+0012 0.000 14550.0 ! MZ 2426 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 6.0E+0012 0.000 20000.0 ! MZ 2427 DUPLICATE C6H12Z+R8CH3OO=>CH3OOH+C4H6Z2+R11C2H5 6.0E+0012 0.000 17500.0 ! MZ 2428 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 1.5E+0000 3.500 4140.0 ! MZ 2429 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 3.0E+0011 0.000 13500.0 ! MZ 2430 DUPLICATE C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 4.0E+0011 0.000 11000.0 ! MZ 2431 DUPLICATE C7H14Z+R1H=>H2+C4H6Z2+R19C3H7 5.4E+0004 2.500 -1900.0 ! MZ 2432 DUPLICATE C7H14Z+R1H=>H2+C4H6Z2+R19C3H7 2.9E+0007 2.000 7700.0 ! MZ 2433 DUPLICATE C7H14Z+R1H=>H2+C4H6Z2+R19C3H7 2.7E+0007 2.000 5000.0 ! MZ 2434 DUPLICATE C7H14Z+R2OH=>H2O+C4H6Z2+R19C3H7 3.0E+0006 2.000 -1520.0 ! MZ 2435 DUPLICATE C7H14Z+R2OH=>H2O+C4H6Z2+R19C3H7 2.7E+0006 2.000 450.0 ! MZ 2436 DUPLICATE C7H14Z+R2OH=>H2O+C4H6Z2+R19C3H7 7.8E+0006 2.000 -765.0 ! MZ 2437 DUPLICATE C7H14Z+R3OOH=>H2O2+C4H6Z2+R19C3H7 6.4E+0003 2.600 12400.0 ! MZ 2438 DUPLICATE C7H14Z+R3OOH=>H2O2+C4H6Z2+R19C3H7 6.0E+0011 0.000 17000.0 ! MZ 2439 DUPLICATE C7H14Z+R3OOH=>H2O2+C4H6Z2+R19C3H7 1.2E+0012 0.000 15500.0 ! MZ 2440 DUPLICATE C7H14Z+R4CH3=>CH4+C4H6Z2+R19C3H7 1.0E+0011 0.000 7300.0 ! MZ 2441 DUPLICATE C7H14Z+R4CH3=>CH4+C4H6Z2+R19C3H7 3.0E-0001 4.000 8200.0 ! MZ 2442 DUPLICATE C7H14Z+R4CH3=>CH4+C4H6Z2+R19C3H7 6.0E+0011 0.000 9600.0 ! MZ 2443 DUPLICATE C7H14Z+R8CH3OO=>CH3OOH+C4H6Z2+R19C3H7 1.0E+0012 0.000 14550.0 ! MZ 2444 DUPLICATE C7H14Z+R8CH3OO=>CH3OOH+C4H6Z2+R19C3H7 6.0E+0012 0.000 20000.0 ! MZ 2445 DUPLICATE C7H14Z+R8CH3OO=>CH3OOH+C4H6Z2+R19C3H7 9.0E+0012 0.000 17500.0 ! MZ 2446 DUPLICATE C7H14Z+R11C2H5=>C2H6+C4H6Z2+R19C3H7 1.5E+0000 3.500 4140.0 ! MZ 2447 DUPLICATE C7H14Z+R11C2H5=>C2H6+C4H6Z2+R19C3H7 3.0E+0011 0.000 13500.0 ! MZ 2448 DUPLICATE C7H14Z+R11C2H5=>C2H6+C4H6Z2+R19C3H7 6.0E+0011 0.000 11000.0 ! MZ 2449 DUPLICATE C10H20Z+B1O=>R2OH+C4H6Z2+R38C6H13 8.8E+0010 0.700 3250.0 ! MZ 2450 DUPLICATE C10H20Z+B1O=>R2OH+C4H6Z2+R38C6H13 5.1E+0013 0.000 7850.0 ! MZ 2451 DUPLICATE C10H20Z+B1O=>R2OH+C4H6Z2+R38C6H13 1.6E+0014 0.000 5200.0 ! MZ 2452 DUPLICATE C9H18Z+B1O=>R2OH+C4H6Z2+R40C5H11 8.8E+0010 0.700 3250.0 ! MZ 2453 DUPLICATE C9H18Z+B1O=>R2OH+C4H6Z2+R40C5H11 5.1E+0013 0.000 7850.0 ! MZ 2454 DUPLICATE C9H18Z+B1O=>R2OH+C4H6Z2+R40C5H11 1.3E+0014 0.000 5200.0 ! MZ 2455 DUPLICATE C5H10+B1O=>R2OH+C4H6Z2+R4CH3 8.8E+0010 0.700 3250.0 ! MZ 2456 DUPLICATE C5H10+B1O=>R2OH+C4H6Z2+R4CH3 5.1E+0013 0.000 7850.0 ! MZ 2457 DUPLICATE C5H10+B1O=>R2OH+C4H6Z2+R4CH3 2.6E+0013 0.000 5200.0 ! MZ 2458 DUPLICATE C8H16Z+B1O=>R2OH+C4H6Z2+R20C4H9 8.8E+0010 0.700 3250.0 ! MZ 2459 DUPLICATE C8H16Z+B1O=>R2OH+C4H6Z2+R20C4H9 5.1E+0013 0.000 7850.0 ! MZ 2460 DUPLICATE C8H16Z+B1O=>R2OH+C4H6Z2+R20C4H9 1.0E+0014 0.000 5200.0 ! MZ 2461 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 8.8E+0010 0.700 3250.0 ! MZ 2462 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 5.1E+0013 0.000 7850.0 ! MZ 2463 DUPLICATE C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 5.2E+0013 0.000 5200.0 ! MZ 2464 DUPLICATE C7H14Z+B1O=>R2OH+C4H6Z2+R19C3H7 8.8E+0010 0.700 3250.0 ! MZ 2465 DUPLICATE C7H14Z+B1O=>R2OH+C4H6Z2+R19C3H7 5.1E+0013 0.000 7850.0 ! MZ 2466 DUPLICATE C7H14Z+B1O=>R2OH+C4H6Z2+R19C3H7 7.8E+0013 0.000 5200.0 ! MZ 2467 DUPLICATE ! Metathesis with YH C3H6Y+R8CH3OO=>C3H5Y+CH3OOH 2.0E+0012 0.000 17050.0 ! MES 2472 C4H8Y+R3OOH=>C4H7Y+H2O2 6.4E+0003 2.600 12400.0 ! MES 2478 DUPLICATE C4H8Y+R3OOH=>C4H7Y+H2O2 6.0E+0011 0.000 17000.0 ! MES 2479 DUPLICATE C4H8Y+R8CH3OO=>C4H7Y+CH3OOH 1.0E+0012 0.000 14550.0 ! MES 2482 DUPLICATE C4H8Y+R8CH3OO=>C4H7Y+CH3OOH 6.0E+0012 0.000 20000.0 ! MES 2483 DUPLICATE C4H8Y+R11C2H5=>C4H7Y+C2H6 1.5E+0000 3.500 4140.0 ! MES 2484 DUPLICATE C4H8Y+R11C2H5=>C4H7Y+C2H6 3.0E+0011 0.000 13500.0 ! MES 2485 DUPLICATE C5H10Y+R1H=>C5H9Y+H2 5.4E+0004 2.500 -1900.0 ! MES 2486 DUPLICATE C5H10Y+R1H=>C5H9Y+H2 2.9E+0007 2.000 7700.0 ! MES 2487 DUPLICATE C5H10Y+R1H=>C5H9Y+H2 9.0E+0006 2.000 5000.0 ! MES 2488 DUPLICATE C5H10Y+R2OH=>C5H9Y+H2O 3.0E+0006 2.000 -1520.0 ! MES 2489 DUPLICATE C5H10Y+R2OH=>C5H9Y+H2O 2.7E+0006 2.000 450.0 ! MES 2490 DUPLICATE C5H10Y+R2OH=>C5H9Y+H2O 2.6E+0006 2.000 -765.0 ! MES 2491 DUPLICATE C5H10Y+R3OOH=>C5H9Y+H2O2 6.4E+0003 2.600 12400.0 ! MES 2492 DUPLICATE C5H10Y+R3OOH=>C5H9Y+H2O2 6.0E+0011 0.000 17000.0 ! MES 2493 DUPLICATE C5H10Y+R3OOH=>C5H9Y+H2O2 4.0E+0011 0.000 15500.0 ! MES 2494 DUPLICATE C5H10Y+R4CH3=>C5H9Y+CH4 1.0E+0011 0.000 7300.0 ! MES 2495 DUPLICATE C5H10Y+R4CH3=>C5H9Y+CH4 3.0E-0001 4.000 8200.0 ! MES 2496 DUPLICATE C5H10Y+R4CH3=>C5H9Y+CH4 2.0E+0011 0.000 9600.0 ! MES 2497 DUPLICATE C5H10Y+R8CH3OO=>C5H9Y+CH3OOH 1.0E+0012 0.000 14550.0 ! MES 2498 DUPLICATE C5H10Y+R8CH3OO=>C5H9Y+CH3OOH 6.0E+0012 0.000 20000.0 ! MES 2499 DUPLICATE C5H10Y+R8CH3OO=>C5H9Y+CH3OOH 3.0E+0012 0.000 17500.0 ! MES 2500 DUPLICATE C5H10Y+R11C2H5=>C5H9Y+C2H6 1.5E+0000 3.500 4140.0 ! MES 2501 DUPLICATE C5H10Y+R11C2H5=>C5H9Y+C2H6 3.0E+0011 0.000 13500.0 ! MES 2502 DUPLICATE C5H10Y+R11C2H5=>C5H9Y+C2H6 2.0E+0011 0.000 11000.0 ! MES 2503 DUPLICATE C4H8Y+B1O=>C4H7Y+R2OH 8.8E+0010 0.700 3250.0 ! MES 2505 DUPLICATE C4H8Y+B1O=>C4H7Y+R2OH 5.1E+0013 0.000 7850.0 ! MES 2506 DUPLICATE C5H10Y+B1O=>C5H9Y+R2OH 8.8E+0010 0.700 3250.0 ! MES 2507 DUPLICATE C5H10Y+B1O=>C5H9Y+R2OH 5.1E+0013 0.000 7850.0 ! MES 2508 DUPLICATE C5H10Y+B1O=>C5H9Y+R2OH 2.6E+0013 0.000 5200.0 ! MES 2509 DUPLICATE ! Addition of .Y on YH C3H5Y+C5H10Y=>R10C2H3V+C6H12Z 6.0E+0009 0.000 11400.0 ! ADY 2510 C3H5Y+C4H8Y=>R10C2H3V+C5H10 6.0E+0009 0.000 11400.0 ! ADY 2511 C3H5Y+C3H6Y=>R10C2H3V+C4H8Y 6.0E+0009 0.000 11400.0 ! ADY 2512 C4H7Y+C5H10Y=>R10C2H3V+C7H14Z 6.0E+0009 0.000 11400.0 ! ADY 2513 C4H7Y+C4H8Y=>R10C2H3V+C6H12Z 6.0E+0009 0.000 11400.0 ! ADY 2514 C4H7Y+C3H6Y=>R10C2H3V+C5H10 6.0E+0009 0.000 11400.0 ! ADY 2515 C5H9Y+C5H10Y=>R10C2H3V+C8H16Z 6.0E+0009 0.000 11400.0 ! ADY 2516 C5H9Y+C4H8Y=>R10C2H3V+C7H14Z 6.0E+0009 0.000 11400.0 ! ADY 2517 C5H9Y+C3H6Y=>R10C2H3V+C6H12Z 6.0E+0009 0.000 11400.0 ! ADY 2518 ! Alkohol reactions C3H7OH+R1H=>H2+R2OH+C3H6Y 2.9E+0007 2.000 7700.0 ! MOL 2519 DUPLICATE C3H7OH+R1H=>H2+R2OH+C3H6Y 1.8E+0007 2.000 5000.0 ! MOL 2520 DUPLICATE C3H7OH+R1H=>H2+R11C2H5+HCHO 9.5E+0006 2.000 7700.0 ! MOL 2521 C3H7OH+R2OH=>H2O+R2OH+C3H6Y 2.7E+0006 2.000 450.0 ! MOL 2522 DUPLICATE C3H7OH+R2OH=>H2O+R2OH+C3H6Y 5.2E+0006 2.000 -765.0 ! MOL 2523 DUPLICATE C3H7OH+R2OH=>H2O+R11C2H5+HCHO 9.0E+0005 2.000 450.0 ! MOL 2524 C3H7OH+R3OOH=>H2O2+R2OH+C3H6Y 6.0E+0011 0.000 17000.0 ! MOL 2525 DUPLICATE C3H7OH+R3OOH=>H2O2+R2OH+C3H6Y 8.0E+0011 0.000 15500.0 ! MOL 2526 DUPLICATE C3H7OH+R3OOH=>H2O2+R11C2H5+HCHO 2.0E+0011 0.000 17000.0 ! MOL 2527 C3H7OH+R4CH3=>CH4+R2OH+C3H6Y 3.0E-0001 4.000 8200.0 ! MOL 2528 DUPLICATE C3H7OH+R4CH3=>CH4+R2OH+C3H6Y 4.0E+0011 0.000 9600.0 ! MOL 2529 DUPLICATE C3H7OH+R4CH3=>CH4+R11C2H5+HCHO 1.0E-0001 4.000 8200.0 ! MOL 2530 C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Y 1.6E+0011 0.000 7300.0 ! MOL 2531 DUPLICATE C3H7OH+R8CH3OO=>CH3OOH+R2OH+C3H6Y 2.9E+0011 0.000 4500.0 ! MOL 2532 DUPLICATE C3H7OH+R8CH3OO=>CH3OOH+R11C2H5+HCHO 2.0E+0012 0.000 20000.0 ! MOL 2533 C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Y 3.0E+0011 0.000 13500.0 ! MOL 2534 DUPLICATE C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Y 4.0E+0011 0.000 11000.0 ! MOL 2535 DUPLICATE C3H7OH+R11C2H5=>C2H6+R11C2H5+HCHO 1.0E+0011 0.000 13500.0 ! MOL 2536 C4H10OL+R1H=>H2+R2OH+C4H8Y 2.9E+0007 2.000 7700.0 ! MOL 2537 DUPLICATE C4H10OL+R1H=>H2+R2OH+C4H8Y 2.7E+0007 2.000 5000.0 ! MOL 2538 DUPLICATE C4H10OL+R1H=>H2+R19C3H7+HCHO 9.5E+0006 2.000 7700.0 ! MOL 2539 C4H10OL+R2OH=>H2O+R2OH+C4H8Y 2.7E+0006 2.000 450.0 ! MOL 2540 DUPLICATE C4H10OL+R2OH=>H2O+R2OH+C4H8Y 7.8E+0006 2.000 -765.0 ! MOL 2541 DUPLICATE C4H10OL+R2OH=>H2O+R19C3H7+HCHO 9.0E+0005 2.000 450.0 ! MOL 2542 C4H10OL+R3OOH=>H2O2+R2OH+C4H8Y 6.0E+0011 0.000 17000.0 ! MOL 2543 DUPLICATE C4H10OL+R3OOH=>H2O2+R2OH+C4H8Y 1.2E+0012 0.000 15500.0 ! MOL 2544 DUPLICATE C4H10OL+R3OOH=>H2O2+R19C3H7+HCHO 2.0E+0011 0.000 17000.0 ! MOL 2545 C4H10OL+R4CH3=>CH4+R2OH+C4H8Y 3.0E-0001 4.000 8200.0 ! MOL 2546 DUPLICATE C4H10OL+R4CH3=>CH4+R2OH+C4H8Y 6.0E+0011 0.000 9600.0 ! MOL 2547 DUPLICATE C4H10OL+R4CH3=>CH4+R19C3H7+HCHO 1.0E-0001 4.000 8200.0 ! MOL 2548 C4H10OL+R8CH3OO=>CH3OOH+R2OH+C4H8Y 1.6E+0011 0.000 7300.0 ! MOL 2549 DUPLICATE C4H10OL+R8CH3OO=>CH3OOH+R2OH+C4H8Y 4.4E+0011 0.000 4500.0 ! MOL 2550 DUPLICATE C4H10OL+R8CH3OO=>CH3OOH+R19C3H7+HCHO 2.0E+0012 0.000 20000.0 ! MOL 2551 C4H10OL+R11C2H5=>C2H6+R2OH+C4H8Y 3.0E+0011 0.000 13500.0 ! MOL 2552 DUPLICATE C4H10OL+R11C2H5=>C2H6+R2OH+C4H8Y 6.0E+0011 0.000 11000.0 ! MOL 2553 DUPLICATE C4H10OL+R11C2H5=>C2H6+R19C3H7+HCHO 1.0E+0011 0.000 13500.0 ! MOL 2554 C3H7OH+B1O=>R2OH+R2OH+C3H6Y 3.9E+0013 0.000 5200.0 ! MOL 2555 DUPLICATE C3H7OH+B1O=>R2OH+R2OH+C3H6Y 4.0E+0013 0.000 5200.0 ! MOL 2556 DUPLICATE C4H10OL+B1O=>R2OH+R2OH+C4H8Y 3.9E+0013 0.000 5200.0 ! MOL 2557 DUPLICATE C4H10OL+B1O=>R2OH+R2OH+C4H8Y 6.0E+0013 0.000 5200.0 ! MOL 2558 DUPLICATE ! Aldehydes metathesis C2H5CHO+R1H=>H2+RC3H5O 4.0E+0013 0.000 4200.0 ! ADZ 2559 C2H5CHO+R2OH=>H2O+RC3H5O 4.2E+0012 0.000 500.0 ! ADZ 2560 C2H5CHO+R3OOH=>H2O2+RC3H5O 1.0E+0012 0.000 10000.0 ! ADZ 2561 C2H5CHO+R4CH3=>CH4+RC3H5O 2.0E-0006 5.600 2500.0 ! ADZ 2562 C2H5CHO+R11C2H5=>C2H6+RC3H5O 1.3E+0012 0.000 8500.0 ! ADZ 2563 C4H8OA+R1H=>H2+RC4H7O 4.0E+0013 0.000 4200.0 ! ADZ 2564 C4H8OA+R2OH=>H2O+RC4H7O 4.2E+0012 0.000 500.0 ! ADZ 2565 C4H8OA+R3OOH=>H2O2+RC4H7O 1.0E+0012 0.000 10000.0 ! ADZ 2566 C4H8OA+R4CH3=>CH4+RC4H7O 2.0E-0006 5.600 2500.0 ! ADZ 2567 C4H8OA+R11C2H5=>C2H6+RC4H7O 1.3E+0012 0.000 8500.0 ! ADZ 2568 C10H20OA+R1H=>H2+RC10H19O 4.0E+0013 0.000 4200.0 ! ADZ 2569 C10H20OA+R2OH=>H2O+RC10H19O 4.2E+0012 0.000 500.0 ! ADZ 2570 C10H20OA+R3OOH=>H2O2+RC10H19O 1.0E+0012 0.000 10000.0 ! ADZ 2571 C10H20OA+R4CH3=>CH4+RC10H19O 2.0E-0006 5.600 2500.0 ! ADZ 2572 C10H20OA+R11C2H5=>C2H6+RC10H19O 1.3E+0012 0.000 8500.0 ! ADZ 2573 C8H16OA+R1H=>H2+RC8H15O 4.0E+0013 0.000 4200.0 ! ADZ 2574 C8H16OA+R2OH=>H2O+RC8H15O 4.2E+0012 0.000 500.0 ! ADZ 2575 C8H16OA+R3OOH=>H2O2+RC8H15O 1.0E+0012 0.000 10000.0 ! ADZ 2576 C8H16OA+R4CH3=>CH4+RC8H15O 2.0E-0006 5.600 2500.0 ! ADZ 2577 C8H16OA+R11C2H5=>C2H6+RC8H15O 1.3E+0012 0.000 8500.0 ! ADZ 2578 C7H14OA+R1H=>H2+RC7H13O 4.0E+0013 0.000 4200.0 ! ADZ 2579 C7H14OA+R2OH=>H2O+RC7H13O 4.2E+0012 0.000 500.0 ! ADZ 2580 C7H14OA+R3OOH=>H2O2+RC7H13O 1.0E+0012 0.000 10000.0 ! ADZ 2581 C7H14OA+R4CH3=>CH4+RC7H13O 2.0E-0006 5.600 2500.0 ! ADZ 2582 C7H14OA+R11C2H5=>C2H6+RC7H13O 1.3E+0012 0.000 8500.0 ! ADZ 2583 C6H12OA+R1H=>H2+RC6H11O 4.0E+0013 0.000 4200.0 ! ADZ 2584 C6H12OA+R2OH=>H2O+RC6H11O 4.2E+0012 0.000 500.0 ! ADZ 2585 C6H12OA+R3OOH=>H2O2+RC6H11O 1.0E+0012 0.000 10000.0 ! ADZ 2586 C6H12OA+R4CH3=>CH4+RC6H11O 2.0E-0006 5.600 2500.0 ! ADZ 2587 C6H12OA+R11C2H5=>C2H6+RC6H11O 1.3E+0012 0.000 8500.0 ! ADZ 2588 C5H10OA+R1H=>H2+RC5H9O 4.0E+0013 0.000 4200.0 ! ADZ 2589 C5H10OA+R2OH=>H2O+RC5H9O 4.2E+0012 0.000 500.0 ! ADZ 2590 C5H10OA+R3OOH=>H2O2+RC5H9O 1.0E+0012 0.000 10000.0 ! ADZ 2591 C5H10OA+R4CH3=>CH4+RC5H9O 2.0E-0006 5.600 2500.0 ! ADZ 2592 C5H10OA+R11C2H5=>C2H6+RC5H9O 1.3E+0012 0.000 8500.0 ! ADZ 2593 C9H18OA+R1H=>H2+RC9H17O 4.0E+0013 0.000 4200.0 ! ADZ 2594 C9H18OA+R2OH=>H2O+RC9H17O 4.2E+0012 0.000 500.0 ! ADZ 2595 C9H18OA+R3OOH=>H2O2+RC9H17O 1.0E+0012 0.000 10000.0 ! ADZ 2596 C9H18OA+R4CH3=>CH4+RC9H17O 2.0E-0006 5.600 2500.0 ! ADZ 2597 C9H18OA+R11C2H5=>C2H6+RC9H17O 1.3E+0012 0.000 8500.0 ! ADZ 2598 C4H6OAY+R1H=>H2+R10C2H3V+CH2COZ 4.0E+0013 0.000 4200.0 ! ADZ 2599 C4H6OAY+R2OH=>H2O+R10C2H3V+CH2COZ 4.0E+0012 0.000 500.0 ! ADZ 2600 C4H6OAY+R3OOH=>H2O2+R10C2H3V+CH2COZ 1.0E+0012 0.000 10000.0 ! ADZ 2601 C4H6OAY+R4CH3=>CH4+R10C2H3V+CH2COZ 2.0E-0006 0.000 2500.0 ! ADZ 2602 C4H6OAY+R11C2H5=>C2H6+R10C2H3V+CH2COZ 1.3E+0012 0.000 8500.0 ! ADZ 2603 C5H8OAY+R1H=>H2+C3H5Y+CH2COZ 4.0E+0013 0.000 4200.0 ! ADZ 2604 C5H8OAY+R2OH=>H2O+C3H5Y+CH2COZ 4.0E+0012 0.000 500.0 ! ADZ 2605 C5H8OAY+R3OOH=>H2O2+C3H5Y+CH2COZ 1.0E+0012 0.000 10000.0 ! ADZ 2606 C5H8OAY+R4CH3=>CH4+C3H5Y+CH2COZ 2.0E-0006 0.000 2500.0 ! ADZ 2607 C5H8OAY+R11C2H5=>C2H6+C3H5Y+CH2COZ 1.3E+0012 0.000 8500.0 ! ADZ 2608 C6H10OAY+R1H=>H2+R10C2H3V+CH2COZ+C2H4Z 4.0E+0013 0.000 4200.0 ! ADZ 2609 C6H10OAY+R2OH=>H2O+R10C2H3V+CH2COZ+C2H4Z 4.0E+0012 0.000 500.0 ! ADZ 2610 C6H10OAY+R3OOH=>H2O2+R10C2H3V+CH2COZ+C2H4Z 1.0E+0012 0.000 10000.0 ! ADZ 2611 C6H10OAY+R4CH3=>CH4+R10C2H3V+CH2COZ+C2H4Z 2.0E-0006 0.000 2500.0 ! ADZ 2612 C6H10OAY+R11C2H5=>C2H6+R10C2H3V+CH2COZ+C2H4Z 1.3E+0012 0.000 8500.0 ! ADZ 2613 ! Keto radicals decomposition RC3H5O=>B2CO+R11C2H5 1.8E+0014 0.000 15600.0 ! COR 2614 RC4H7O=>B2CO+R19C3H7 1.8E+0014 0.000 15600.0 ! COR 2615 RC10H19O=>B2CO+R366C9H19 1.8E+0014 0.000 15600.0 ! COR 2616 RC8H15O=>B2CO+R36C7H15 1.8E+0014 0.000 15600.0 ! COR 2617 RC7H13O=>B2CO+R38C6H13 1.8E+0014 0.000 15600.0 ! COR 2618 RC6H11O=>B2CO+R40C5H11 1.8E+0014 0.000 15600.0 ! COR 2619 RC5H9O=>B2CO+R20C4H9 1.8E+0014 0.000 15600.0 ! COR 2620 RC9H17O=>B2CO+R34C8H17 1.8E+0014 0.000 15600.0 ! COR 2621 ! keto radicals addition to O2 RC3H5O+O2=>RC3H5O3 3.0E+0019 -2.500 0.0 ! COR 2622 RC4H7O+O2=>RC4H7O3 3.0E+0019 -2.500 0.0 ! COR 2623 RC10H19O+O2=>RC10H19O3 3.0E+0019 -2.500 0.0 ! COR 2624 RC8H15O+O2=>RC8H15O3 3.0E+0019 -2.500 0.0 ! COR 2625 RC7H13O+O2=>RC7H13O3 3.0E+0019 -2.500 0.0 ! COR 2626 RC6H11O+O2=>RC6H11O3 3.0E+0019 -2.500 0.0 ! COR 2627 RC5H9O+O2=>RC5H9O3 3.0E+0019 -2.500 0.0 ! COR 2628 RC9H17O+O2=>RC9H17O3 3.0E+0019 -2.500 0.0 ! COR 2629 ! Peracide radical decomposition RC3H5O3=>C2H4Z+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 2630 RC4H7O3=>C3H6Y+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 2631 RC10H19O3=>C9H18Z+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 2632 RC8H15O3=>C7H14Z+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 2633 RC7H13O3=>C6H12Z+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 2634 RC6H11O3=>C5H10Y+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 2635 RC5H9O3=>C4H8Y+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 2636 RC9H17O3=>C8H16Z+R2OH+CO2 4.5E+0011 0.000 25000.0 ! PER 2637 ! Ketones reactions ! ajour MF C2H6CO+R1H=>H2+CH2COZ+R4CH3 5.7E+0007 2.000 7700.0 ! MK 2638 C2H6CO+R2OH=>H2O+CH2COZ+R4CH3 5.4E+0006 2.000 450.0 ! MK 2639 C2H6CO+R3OOH=>H2O2+CH2COZ+R4CH3 1.2E+0012 0.000 17000.0 ! MK 2640 C2H6CO+R4CH3=>CH4+CH2COZ+R4CH3 6.0E-0001 4.000 8200.0 ! MK 2641 C2H6CO+R8CH3OO=>CH3OOH+CH2COZ+R4CH3 1.2E+0013 0.000 20000.0 ! MK 2642 C2H6CO+R11C2H5=>C2H6+CH2COZ+R4CH3 6.0E+0011 0.000 13500.0 ! MK 2643 !MF C3H8CO+R1H=>H2+CH2COZ+R11C2H5 5.7E+0007 2.000 7700.0 ! MK 2644 DUPLICATE C3H8CO+R1H=>H2+CH2COZ+R11C2H5 9.0E+0006 2.000 5000.0 ! MK 2645 DUPLICATE C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 5.4E+0006 2.000 450.0 ! MK 2646 DUPLICATE C3H8CO+R2OH=>H2O+CH2COZ+R11C2H5 2.6E+0006 2.000 -765.0 ! MK 2647 DUPLICATE C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 1.2E+0012 0.000 17000.0 ! MK 2648 DUPLICATE C3H8CO+R3OOH=>H2O2+CH2COZ+R11C2H5 4.0E+0011 0.000 15500.0 ! MK 2649 DUPLICATE C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 6.0E-0001 4.000 8200.0 ! MK 2650 DUPLICATE C3H8CO+R4CH3=>CH4+CH2COZ+R11C2H5 2.0E+0011 0.000 9600.0 ! MK 2651 DUPLICATE C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 1.2E+0013 0.000 20000.0 ! MK 2652 DUPLICATE C3H8CO+R8CH3OO=>CH3OOH+CH2COZ+R11C2H5 3.0E+0012 0.000 17500.0 ! MK 2653 DUPLICATE C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 6.0E+0011 0.000 13500.0 ! MK 2654 DUPLICATE C3H8CO+R11C2H5=>C2H6+CH2COZ+R11C2H5 2.0E+0011 0.000 11000.0 ! MK 2655 DUPLICATE C10H20OK+R1H=>H2+CH2COZ+R34C8H17 5.7E+0007 2.000 7700.0 ! MK 2656 DUPLICATE C10H20OK+R1H=>H2+CH2COZ+R34C8H17 6.3E+0007 2.000 5000.0 ! MK 2657 DUPLICATE C10H20OK+R2OH=>H2O+CH2COZ+R34C8H17 5.4E+0006 2.000 450.0 ! MK 2658 DUPLICATE C10H20OK+R2OH=>H2O+CH2COZ+R34C8H17 1.8E+0007 2.000 -765.0 ! MK 2659 DUPLICATE C10H20OK+R3OOH=>H2O2+CH2COZ+R34C8H17 1.2E+0012 0.000 17000.0 ! MK 2660 DUPLICATE C10H20OK+R3OOH=>H2O2+CH2COZ+R34C8H17 2.8E+0012 0.000 15500.0 ! MK 2661 DUPLICATE C10H20OK+R4CH3=>CH4+CH2COZ+R34C8H17 6.0E-0001 4.000 8200.0 ! MK 2662 DUPLICATE C10H20OK+R4CH3=>CH4+CH2COZ+R34C8H17 1.4E+0012 0.000 9600.0 ! MK 2663 DUPLICATE C10H20OK+R8CH3OO=>CH3OOH+CH2COZ+R34C8H17 1.2E+0013 0.000 20000.0 ! MK 2664 DUPLICATE C10H20OK+R8CH3OO=>CH3OOH+CH2COZ+R34C8H17 2.1E+0013 0.000 17500.0 ! MK 2665 DUPLICATE C10H20OK+R11C2H5=>C2H6+CH2COZ+R34C8H17 6.0E+0011 0.000 13500.0 ! MK 2666 DUPLICATE C10H20OK+R11C2H5=>C2H6+CH2COZ+R34C8H17 1.4E+0012 0.000 11000.0 ! MK 2667 DUPLICATE C8H16OK+R1H=>H2+CH2COZ+R38C6H13 5.7E+0007 2.000 7700.0 ! MK 2668 DUPLICATE C8H16OK+R1H=>H2+CH2COZ+R38C6H13 4.5E+0007 2.000 5000.0 ! MK 2669 DUPLICATE C8H16OK+R2OH=>H2O+CH2COZ+R38C6H13 5.4E+0006 2.000 450.0 ! MK 2670 DUPLICATE C8H16OK+R2OH=>H2O+CH2COZ+R38C6H13 1.3E+0007 2.000 -765.0 ! MK 2671 DUPLICATE C8H16OK+R3OOH=>H2O2+CH2COZ+R38C6H13 1.2E+0012 0.000 17000.0 ! MK 2672 DUPLICATE C8H16OK+R3OOH=>H2O2+CH2COZ+R38C6H13 2.0E+0012 0.000 15500.0 ! MK 2673 DUPLICATE C8H16OK+R4CH3=>CH4+CH2COZ+R38C6H13 6.0E-0001 4.000 8200.0 ! MK 2674 DUPLICATE C8H16OK+R4CH3=>CH4+CH2COZ+R38C6H13 1.0E+0012 0.000 9600.0 ! MK 2675 DUPLICATE C8H16OK+R8CH3OO=>CH3OOH+CH2COZ+R38C6H13 1.2E+0013 0.000 20000.0 ! MK 2676 DUPLICATE C8H16OK+R8CH3OO=>CH3OOH+CH2COZ+R38C6H13 1.5E+0013 0.000 17500.0 ! MK 2677 DUPLICATE C8H16OK+R11C2H5=>C2H6+CH2COZ+R38C6H13 6.0E+0011 0.000 13500.0 ! MK 2678 DUPLICATE C8H16OK+R11C2H5=>C2H6+CH2COZ+R38C6H13 1.0E+0012 0.000 11000.0 ! MK 2679 DUPLICATE C5H10OK+R1H=>H2+CH2COZ+R19C3H7 5.7E+0007 2.000 7700.0 ! MK 2680 DUPLICATE C5H10OK+R1H=>H2+CH2COZ+R19C3H7 1.8E+0007 2.000 5000.0 ! MK 2681 DUPLICATE C5H10OK+R2OH=>H2O+CH2COZ+R19C3H7 5.4E+0006 2.000 450.0 ! MK 2682 DUPLICATE C5H10OK+R2OH=>H2O+CH2COZ+R19C3H7 5.2E+0006 2.000 -765.0 ! MK 2683 DUPLICATE C5H10OK+R3OOH=>H2O2+CH2COZ+R19C3H7 1.2E+0012 0.000 17000.0 ! MK 2684 DUPLICATE C5H10OK+R3OOH=>H2O2+CH2COZ+R19C3H7 8.0E+0011 0.000 15500.0 ! MK 2685 DUPLICATE C5H10OK+R4CH3=>CH4+CH2COZ+R19C3H7 6.0E-0001 4.000 8200.0 ! MK 2686 DUPLICATE C5H10OK+R4CH3=>CH4+CH2COZ+R19C3H7 4.0E+0011 0.000 9600.0 ! MK 2687 DUPLICATE C5H10OK+R8CH3OO=>CH3OOH+CH2COZ+R19C3H7 1.2E+0013 0.000 20000.0 ! MK 2688 DUPLICATE C5H10OK+R8CH3OO=>CH3OOH+CH2COZ+R19C3H7 6.0E+0012 0.000 17500.0 ! MK 2689 DUPLICATE C5H10OK+R11C2H5=>C2H6+CH2COZ+R19C3H7 6.0E+0011 0.000 13500.0 ! MK 2690 DUPLICATE C5H10OK+R11C2H5=>C2H6+CH2COZ+R19C3H7 4.0E+0011 0.000 11000.0 ! MK 2691 DUPLICATE C6H12OK+R1H=>H2+CH2COZ+R20C4H9 5.7E+0007 2.000 7700.0 ! MK 2692 DUPLICATE C6H12OK+R1H=>H2+CH2COZ+R20C4H9 2.7E+0007 2.000 5000.0 ! MK 2693 DUPLICATE C6H12OK+R2OH=>H2O+CH2COZ+R20C4H9 5.4E+0006 2.000 450.0 ! MK 2694 DUPLICATE C6H12OK+R2OH=>H2O+CH2COZ+R20C4H9 7.8E+0006 2.000 -765.0 ! MK 2695 DUPLICATE C6H12OK+R3OOH=>H2O2+CH2COZ+R20C4H9 1.2E+0012 0.000 17000.0 ! MK 2696 DUPLICATE C6H12OK+R3OOH=>H2O2+CH2COZ+R20C4H9 1.2E+0012 0.000 15500.0 ! MK 2697 DUPLICATE C6H12OK+R4CH3=>CH4+CH2COZ+R20C4H9 6.0E-0001 4.000 8200.0 ! MK 2698 DUPLICATE C6H12OK+R4CH3=>CH4+CH2COZ+R20C4H9 6.0E+0011 0.000 9600.0 ! MK 2699 DUPLICATE C6H12OK+R8CH3OO=>CH3OOH+CH2COZ+R20C4H9 1.2E+0013 0.000 20000.0 ! MK 2700 DUPLICATE C6H12OK+R8CH3OO=>CH3OOH+CH2COZ+R20C4H9 9.0E+0012 0.000 17500.0 ! MK 2701 DUPLICATE C6H12OK+R11C2H5=>C2H6+CH2COZ+R20C4H9 6.0E+0011 0.000 13500.0 ! MK 2702 DUPLICATE C6H12OK+R11C2H5=>C2H6+CH2COZ+R20C4H9 6.0E+0011 0.000 11000.0 ! MK 2703 DUPLICATE C7H14OK+R1H=>H2+CH2COZ+R40C5H11 5.7E+0007 2.000 7700.0 ! MK 2704 DUPLICATE C7H14OK+R1H=>H2+CH2COZ+R40C5H11 3.6E+0007 2.000 5000.0 ! MK 2705 DUPLICATE C7H14OK+R2OH=>H2O+CH2COZ+R40C5H11 5.4E+0006 2.000 450.0 ! MK 2706 DUPLICATE C7H14OK+R2OH=>H2O+CH2COZ+R40C5H11 1.0E+0007 2.000 -765.0 ! MK 2707 DUPLICATE C7H14OK+R3OOH=>H2O2+CH2COZ+R40C5H11 1.2E+0012 0.000 17000.0 ! MK 2708 DUPLICATE C7H14OK+R3OOH=>H2O2+CH2COZ+R40C5H11 1.6E+0012 0.000 15500.0 ! MK 2709 DUPLICATE C7H14OK+R4CH3=>CH4+CH2COZ+R40C5H11 6.0E-0001 4.000 8200.0 ! MK 2710 DUPLICATE C7H14OK+R4CH3=>CH4+CH2COZ+R40C5H11 8.0E+0011 0.000 9600.0 ! MK 2711 DUPLICATE C7H14OK+R8CH3OO=>CH3OOH+CH2COZ+R40C5H11 1.2E+0013 0.000 20000.0 ! MK 2712 DUPLICATE C7H14OK+R8CH3OO=>CH3OOH+CH2COZ+R40C5H11 1.2E+0013 0.000 17500.0 ! MK 2713 DUPLICATE C7H14OK+R11C2H5=>C2H6+CH2COZ+R40C5H11 6.0E+0011 0.000 13500.0 ! MK 2714 DUPLICATE C7H14OK+R11C2H5=>C2H6+CH2COZ+R40C5H11 8.0E+0011 0.000 11000.0 ! MK 2715 DUPLICATE ! Carboxylic acid decomposition ! Alkohol ene to dienes C3H6OLY+R1H=>H2+HCHO+R10C2H3V 5.4E+0004 2.500 -1900.0 ! ROH 2716 C3H6OLY+R2OH=>H2O+HCHO+R10C2H3V 3.0E+0006 2.000 -1520.0 ! ROH 2717 C3H6OLY+R3OOH=>H2O2+HCHO+R10C2H3V 6.4E+0003 2.600 12400.0 ! ROH 2718 C3H6OLY+R4CH3=>CH4+HCHO+R10C2H3V 1.0E+0011 0.000 7300.0 ! ROH 2719 C3H6OLY+R8CH3OO=>CH3OOH+HCHO+R10C2H3V 1.0E+0012 0.000 14550.0 ! ROH 2720 C3H6OLY+R11C2H5=>C2H6+HCHO+R10C2H3V 1.5E+0000 3.500 4140.0 ! ROH 2721 C4H8OLY+R1H=>H2+HCHO+C3H5Y 5.4E+0004 2.500 -1900.0 ! ROH 2722 C4H8OLY+R2OH=>H2O+HCHO+C3H5Y 3.0E+0006 2.000 -1520.0 ! ROH 2723 C4H8OLY+R3OOH=>H2O2+HCHO+C3H5Y 6.4E+0003 2.600 12400.0 ! ROH 2724 C4H8OLY+R4CH3=>CH4+HCHO+C3H5Y 1.0E+0011 0.000 7300.0 ! ROH 2725 C4H8OLY+R8CH3OO=>CH3OOH+HCHO+C3H5Y 1.0E+0012 0.000 14550.0 ! ROH 2726 C4H8OLY+R11C2H5=>C2H6+HCHO+C3H5Y 1.5E+0000 3.500 4140.0 ! ROH 2727 C5H10OLY+R1H=>H2+HCHO+C4H7Y 5.4E+0004 2.500 -1900.0 ! ROH 2728 C5H10OLY+R2OH=>H2O+HCHO+C4H7Y 3.0E+0006 2.000 -1520.0 ! ROH 2729 C5H10OLY+R3OOH=>H2O2+HCHO+C4H7Y 6.4E+0003 2.600 12400.0 ! ROH 2730 C5H10OLY+R4CH3=>CH4+HCHO+C4H7Y 1.0E+0011 0.000 7300.0 ! ROH 2731 C5H10OLY+R8CH3OO=>CH3OOH+HCHO+C4H7Y 1.0E+0012 0.000 14550.0 ! ROH 2732 C5H10OLY+R11C2H5=>C2H6+HCHO+C4H7Y 1.5E+0000 3.500 4140.0 ! ROH 2733 C6H12OLY+R1H=>H2+HCHO+C5H9Y 5.4E+0004 2.500 -1900.0 ! ROH 2734 C6H12OLY+R2OH=>H2O+HCHO+C5H9Y 3.0E+0006 2.000 -1520.0 ! ROH 2735 C6H12OLY+R3OOH=>H2O2+HCHO+C5H9Y 6.4E+0003 2.600 12400.0 ! ROH 2736 C6H12OLY+R4CH3=>CH4+HCHO+C5H9Y 1.0E+0011 0.000 7300.0 ! ROH 2737 C6H12OLY+R8CH3OO=>CH3OOH+HCHO+C5H9Y 1.0E+0012 0.000 14550.0 ! ROH 2738 C6H12OLY+R11C2H5=>C2H6+HCHO+C5H9Y 1.5E+0000 3.500 4140.0 ! ROH 2739 ! Additions on dienes C6H10Y2+R1H=>H2+C4H6Z2+R10C2H3V 1.0E+0005 2.500 -1900.0 ! AD 2741 C6H10Y2+R2OH=>H2O+C4H6Z2+R10C2H3V 6.0E+0006 2.000 -1520.0 ! AD 2742 C6H10Y2+R3OOH=>H2O2+C4H6Z2+R10C2H3V 1.2E+0004 2.600 12400.0 ! AD 2743 C6H10Y2+R4CH3=>CH4+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 2744 C6H10Y2+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V 2.0E+0011 0.000 7300.0 ! AD 2745 C6H10Y2+R11C2H5=>C2H6+C4H6Z2+R10C2H3V 3.0E+0000 3.500 4140.0 ! AD 2746 C7H12Y2+R1H=>H2+C4H6Z2+C3H5Y 1.0E+0005 2.500 -1900.0 ! AD 2747 C7H12Y2+R2OH=>H2O+C4H6Z2+C3H5Y 6.0E+0006 2.000 -1520.0 ! AD 2748 C7H12Y2+R3OOH=>H2O2+C4H6Z2+C3H5Y 1.2E+0004 2.600 12400.0 ! AD 2749 C7H12Y2+R4CH3=>CH4+C4H6Z2+C3H5Y 2.0E+0011 0.000 7300.0 ! AD 2750 C7H12Y2+R8CH3OO=>CH3OOH+C4H6Z2+C3H5Y 2.0E+0011 0.000 7300.0 ! AD 2751 C7H12Y2+R11C2H5=>C2H6+C4H6Z2+C3H5Y 3.0E+0000 3.500 4140.0 ! AD 2752 C8H14Y2+R1H=>H2+C4H6Z2+R10C2H3V+C2H4Z 1.0E+0005 2.500 -1900.0 ! AD 2753 C8H14Y2+R2OH=>H2O+C4H6Z2+R10C2H3V+C2H4Z 6.0E+0006 2.000 -1520.0 ! AD 2754 C8H14Y2+R3OOH=>H2O2+C4H6Z2+R10C2H3V+C2H4Z 1.2E+0004 2.600 12400.0 ! AD 2755 C8H14Y2+R4CH3=>CH4+C4H6Z2+R10C2H3V+C2H4Z 2.0E+0011 0.000 7300.0 ! AD 2756 C8H14Y2+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V+C2H4Z 2.0E+0011 0.000 7300.0 ! AD 2757 C8H14Y2+R11C2H5=>C2H6+C4H6Z2+R10C2H3V+C2H4Z 3.0E+0000 3.500 4140.0 ! AD 2758 C9H16Y2+R1H=>H2+C4H6Z2+C3H5Y+C2H4Z 1.0E+0005 2.500 -1900.0 ! AD 2759 C9H16Y2+R2OH=>H2O+C4H6Z2+C3H5Y+C2H4Z 6.0E+0006 2.000 -1520.0 ! AD 2760 C9H16Y2+R3OOH=>H2O2+C4H6Z2+C3H5Y+C2H4Z 1.2E+0004 2.600 12400.0 ! AD 2761 C9H16Y2+R4CH3=>CH4+C4H6Z2+C3H5Y+C2H4Z 2.0E+0011 0.000 7300.0 ! AD 2762 C9H16Y2+R8CH3OO=>CH3OOH+C4H6Z2+C3H5Y+C2H4Z 2.0E+0011 0.000 7300.0 ! AD 2763 C9H16Y2+R11C2H5=>C2H6+C4H6Z2+C3H5Y+C2H4Z 3.0E+0000 3.500 4140.0 ! AD 2764 C10H18Y2+R1H=>H2+C4H6Z2+R10C2H3V+2C2H4Z 1.0E+0005 2.500 -1900.0 ! AD 2765 C10H18Y2+R2OH=>H2O+C4H6Z2+R10C2H3V+2C2H4Z 6.0E+0006 2.000 -1520.0 ! AD 2766 C10H18Y2+R3OOH=>H2O2+C4H6Z2+R10C2H3V+2C2H4Z 1.2E+0004 2.600 12400.0 ! AD 2767 C10H18Y2+R4CH3=>CH4+C4H6Z2+R10C2H3V+2C2H4Z 2.0E+0011 0.000 7300.0 ! AD 2768 C10H18Y2+R8CH3OO=>CH3OOH+C4H6Z2+R10C2H3V+2C2H4Z 2.0E+0011 0.000 7300.0 ! AD 2769 C10H18Y2+R11C2H5=>C2H6+C4H6Z2+R10C2H3V+2C2H4Z 3.0E+0000 3.500 4140.0 ! AD 2770 ! Diels Alder ! .Y termination C3H5Y+R2OH=>C3H6OLY 1.0E+0013 0.000 0.0 ! TER 2772 C3H5Y+R3OOH=>C3H6O2PY 5.0E+0012 0.000 0.0 ! TER 2773 C3H5Y+R5CHO=>C4H6OAY 1.0E+0013 0.000 0.0 ! TER 2775 C3H5Y+R6CH2OH=>C4H8OLY 1.0E+0013 0.000 0.0 ! TER 2776 C3H5Y+R8CH3OO=>HCHO+R7CH3O+R10C2H3V 1.0E+0013 0.000 0.0 ! TER 2777 C3H5Y+R11C2H5=>C5H10Y 1.0E+0013 0.000 0.0 ! TER 2778 C4H7Y+R2OH=>C4H8OLY 1.0E+0013 0.000 0.0 ! TER 2780 C4H7Y+R3OOH=>C4H8O2PY 5.0E+0012 0.000 0.0 ! TER 2781 C4H7Y+R4CH3=>C5H10Y 1.0E+0013 0.000 0.0 ! TER 2782 C4H7Y+R5CHO=>C5H8OAY 1.0E+0013 0.000 0.0 ! TER 2783 C4H7Y+R6CH2OH=>C5H10OLY 1.0E+0013 0.000 0.0 ! TER 2784 C4H7Y+R8CH3OO=>HCHO+R7CH3O+C3H5Y 1.0E+0013 0.000 0.0 ! TER 2785 C4H7Y+R11C2H5=>C6H12Z 1.0E+0013 0.000 0.0 ! TER 2786 C5H9Y+R1H=>C5H10Y 1.0E+0013 0.000 0.0 ! TER 2787 C5H9Y+R2OH=>C5H10OLY 1.0E+0013 0.000 0.0 ! TER 2788 C5H9Y+R3OOH=>C5H10O2PY 5.0E+0012 0.000 0.0 ! TER 2789 C5H9Y+R4CH3=>C6H12Z 1.0E+0013 0.000 0.0 ! TER 2790 C5H9Y+R5CHO=>C6H10OAY 1.0E+0013 0.000 0.0 ! TER 2791 C5H9Y+R6CH2OH=>C6H12OLY 1.0E+0013 0.000 0.0 ! TER 2792 C5H9Y+R8CH3OO=>HCHO+R7CH3O+C4H7Y 1.0E+0013 0.000 0.0 ! TER 2793 C5H9Y+R11C2H5=>C7H14Z 1.0E+0013 0.000 0.0 ! TER 2794 C3H5Y+C3H5Y=>C6H10Y2 1.0E+0013 0.000 0.0 ! TER 2795 C3H5Y+C4H7Y=>C7H12Y2 1.0E+0013 0.000 0.0 ! TER 2796 C3H5Y+C5H9Y=>C8H14Y2 1.0E+0013 0.000 0.0 ! TER 2797 C4H7Y+C4H7Y=>C8H14Y2 1.0E+0013 0.000 0.0 ! TER 2798 C4H7Y+C5H9Y=>C9H16Y2 1.0E+0013 0.000 0.0 ! TER 2799 C5H9Y+C5H9Y=>C10H18Y2 1.0E+0013 0.000 0.0 ! TER 2800 !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. Proc. 1053. !Brezinsky K., Burke E.J. and Glassman I. (1984), 20th Symp. Int. Comb. Proc. 613. !Dagaut P., Cathonnet M., Aboussi B., Boettner J.C.(1990), J. Chim. Phys. 87:1159. !Dean, A. M.; Westmoreland, P. R. (1987), Int. J. Chem. Kinet., 19:207. !Dean, A. M. (1985), J. Phys. Chem., 89, 4600. !Fahr A. and Stein S.E. (1989), 22nd Symp. Int. Comb. 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