!************************************************************************************** ! ! ! DEPARTEMENT DE CHIMIE PHYSIQUE DES REACTIONS ! ! ENSIC-CNRS ! ! 1 RUE GRANDVILLE, BP 451 ! ! 54001 NANCY CEDEX - FRANCE ! ! ! !************************************************************************************** ! ! ! LOW and HIGH TEMPERATURE MECHANISM FOR THE OXIDATION ! ! OF N-HEPTANE, ETBE, MTBE MIXTURE ! ! FILE USABLE BY CHEMKIN II (SANDIA) ! ! AUTHORS : P.A. Glaude, R. Fournet, V. Warth, F. Battin-Leclerc ! ! G.M. Come and G. Scacchi ! ! 18 january 2002 ! ! ! !**************************************************************************************! ELEMENTS ELEMENTS H O C N HE END SPECIES ! Biradicals : B1O B2CO B3C B4CH B5CH2 B6CH2 ! Primary molecules : H2 H2O O2 H2O2 CH4 HCHO CH3OH CO2 CH3O2H C2H2 C2H4Z C2H6 CH2COZ CH3CHO C2H5OH C2H5O2H CH3COO2H C3H6Y C3H8 C4H8Y C4H10 C2H5CHO C3H7OH C2H6CO C3H8CO C4H6Z2 C7H16 C5H12O C6H14O C5H10Z C6H12Z C4H8OY C5H10OY C3H5OOHY C6H11OOHZ C7H14Z C4H7OOHY C5H9OOHZ C4H7OOOHY C5H9OOOHY C6H12OZ C3H7CHO C6H14CO C4H9CHO C6H13CHO C4H9OCHO C5H11OCHO C2H5COOOH C5H12OCO C2H4CHOOOH C3H6CHOOOH C6H13COOOH C6H12CHOOOH C4H8OCHOOOH C5H10OCHOOOH C5H11OCOOOH C3H7COOOH C4H8CHOOOH C4H9COOOH C4H10CO C2H4COO4H2 C3H4OHOOHZ C3H5OHY C4H9OCOOOH C4H6O4H2Y C3H5OHCHOOOH C3H6OHCHO C4H9OH C4H9OOH C3H7OOH C5H12 C5H11OH C4H10O C6H14 C8H18 C7H15OOH C5H11OOOH C6H13OOOH C5H11OOH C4H8OHOOH ! Secondary molecules : C4H7OHY C4H6YZ C5H9OHZ C5H8Z2 C5H11CHO C6H11OHZ C6H10Z2 C3H7COOH C2H5COOH C3H5CHOY C6H10Y2 C7H12Y2 C8H14Y2 C4H7CHOY C9H16Y2 C5H9CHOY C10H18Y2 ! Cyclic primary molecules : ! Cyclic secondary molecules : C2H4O#3 C3H6O#3 C3H6O#4 C4H8O#3 C4H8O#4 C4H8O#5 C7H14O#3 C7H14O#4 C7H14O#5 C7H14O#6 C5H10O2#4 C6H12O2#4 C6H12O2#5 C6H12O2#3 C5H10O#3 C5H10O#4 C5H10O#5 C5H10O#6 C3H5O#3OOH C3H5O#4OOH C4H7O#3OOH C4H7O#4OOH C4H7O#5OOH C7H13O#3OOH C7H13O#4OOH C7H13O#5OOH C7H13O#6OOH C5H9O2#4OOH C6H11O2#4OOH C6H11O2#5OOH C6H11O2#3OOH C5H9O#3OOH C5H9O#4OOH C5H9O#5OOH C5H9O#6OOH C4H8O2#4 C4H7O2#4OOH C2H3O#4COOOH C3H5O#4COOOH C3H5O#5COOOH C6H11O#4COOOH C6H11O#5COOOH C6H11O#6COOOH C4H7O#4COOOH C4H7O#5COOOH C4H7O#6COOOH C6H10#ZZ2 C7H12#ZZ2 C8H14#ZZ2 C6H12O#3 ! Free radicals : R1H R2OH R3O2H R4CH3 R5CHO R6CH2OH R7CH3O R8CH3OO R9C2H R10C2H3V R11C2H5 R12CHCOZ R13CH2CHO R14CH3CO R15C2H5O R16C2H4O2H R17C2H5OO R18CH3COOO R19C3H7 R20C4H9 R21C7H15 R22C7H15 R23C7H15 R24C7H15 R25C5H11O R26C5H11O R27C6H13O R28C6H13O R29C6H13O R30C3H7OO R31C4H9OO R32C7H15OO R33C7H15OO R34C7H15OO R35C7H15OO R36C5H11 R37C5H11OOO R38C5H11OOO R39C4H9 R40C6H13OOO R41C6H13OOO R42C6H13OOO R43C4H9O R44C3H6OOH R45C3H6OOH R46C4H8OOH R47C4H8OOH R48C4H8OOH R49C7H14OOH R50C7H14OOH R51C7H14OOH R52C7H14OOH R53C7H14OOH R54C7H14OOH R55C7H14OOH R56C7H14OOH R57C7H14OOH R58C7H14OOH R59C7H14OOH R60C7H14OOH R61C7H14OOH R62C7H14OOH R63C7H14OOH R64C7H14OOH R65C7H14OOH R66C7H14OOH R67C5H11OO R68C5H11 R69C5H10OOOH R70C5H10OOOH R71C5H10OOOH R72C4H9OO R73C6H12OOOH R74C6H12OOOH R75C6H12OOOH R76C6H12OOOH R77C6H12OOOH R78C6H12OOOH R79C6H12OOOH R80C3H6OOOOH R81C3H6OOOOH R82C4H8OOOOH R83C4H8OOOOH R84C4H8OOOOH R85C4H8OOH R86C7H14OOOOH R87C7H14OOOOH R88C7H14OOOOH R89C7H14OOH R90C5H10OOH R91C7H14OOOOH R92C7H14OOOOH R93C5H10OOH R94C7H14OOOOH R95C7H14OOOOH R96C3H6OOH R97C7H14OOOOH R98C7H14OOH R99C4H8OOH R100C7H14OOOOH R101C5H10OOH R102C7H14OOOOH R103C7H14OOH R104C7H14OOOOH R105C7H14OOOOH R106C7H14OOOOH R107C7H14OOH R108C3H6OOH R109C7H14OOOOH R110C4H8OOH R111C7H14OOOOH R112C7H14OOH R113C7H14OOH R114C7H14OOOOH R115C7H14OOOOH R116C7H14OOH R117C7H14OOOOH R118C5H10OOH R119C5H10OOH R120C5H10OOH R121C5H10OOH R122C5H11OO R123C5H10OOOOOH R124C5H10OOOOOH R125C5H10OOOH R126C4H8OOH R127C5H10OOOOOH R128C5H10OOOH R129C4H8OOH R130C6H12OOOOOH R131C6H12OOOOOH R132C6H12OOOH R133C6H12OOOOOH R134C4H8OOOH R135C6H12OOOOOH R136C6H12OOOOOH R137C6H12OOOH R138C6H12OOOOOH R139C6H12OOOOOH R140C6H12OOOH R141C3H5O4H2 R142C3H5O4H2 R143C3H6OOOOH R144C3H5O4H2 R145C3H5O4H2 R146C4H7O4H2 R147C4H8OOOOH R148C4H7O4H2 R149C4H7O4H2 R150C4H7O4H2 R151C4H7O4H2 R152C4H7O4H2 R153C4H8OOOOH R154C4H7O4H2 R155C4H7O4H2 R156C4H8OOOOH R157C7H13O4H2 R158C7H13O4H2 R159C7H13O4H2 R160C7H13O4H2 R161C7H13O4H2 R162C7H13O4H2 R163C7H13O4H2 R164C7H13O4H2 R165C7H13O4H2 R166C7H13O4H2 R167C7H13O4H2 R168C7H13O4H2 R169C7H13O4H2 R170C7H13O4H2 R171C7H13O4H2 R172C7H14OOOOH R173C5H10OOOOH R174C5H10OOH R175C5H10OOH R176C7H13O4H2 R177C7H13O4H2 R178C7H13O4H2 R179C7H13O4H2 R180C7H13O4H2 R181C7H13O4H2 R182C7H13O4H2 R183C7H13O4H2 R184C7H13O4H2 R185C5H10OOOOH R186C7H13O4H2 R187C7H13O4H2 R188C7H13O4H2 R189C7H13O4H2 R190C7H13O4H2 R191C3H6OOOOH R192C7H13O4H2 R193C7H13O4H2 R194C7H13O4H2 R195C7H13O4H2 R196C7H13O4H2 R197C7H14OOOOH R198C4H9OO R199C7H13O4H2 R200C7H13O4H2 R201C7H13O4H2 R202C7H13O4H2 R203C5H10OOOOH R204C5H11OO R205C5H10OOH R206C7H13O4H2 R207C7H13O4H2 R208C7H13O4H2 R209C7H13O4H2 R210C7H14OOOOH R211C7H13O4H2 R212C7H13O4H2 R213C7H13O4H2 R214C7H13O4H2 R215C7H13O4H2 R216C7H13O4H2 R217C7H14OOOOH R218C3H7OO R219C7H13O4H2 R220C7H13O4H2 R221C7H13O4H2 R222C7H13O4H2 R223C7H13O4H2 R224C7H13O4H2 R225C7H14OOOOH R226C7H14OOOOH R227C7H13O4H2 R228C7H13O4H2 R229C7H13O4H2 R230C7H13O4H2 R231C7H13O4H2 R232C7H13O4H2 R233C7H14OOOOH R234C7H13O4H2 R235C7H13O4H2 R236C7H13O4H2 R237C5H10OOOOH R238C5H10OOOOH R239C5H10OOOOH R240C5H10OOOOH R241C5H10OOH R242C5H9OO4H2 R243C5H9OO4H2 R244C5H9OO4H2 R245C5H9OO4H2 R246C5H9OO4H2 R247C5H10OOOOOH R248C4H8OOOOH R249C4H9OO R250C5H9OO4H2 R251C5H10OOOOOH R252C4H8OOOOH R253C6H11OO4H2 R254C6H11OO4H2 R255C6H11OO4H2 R256C6H11OO4H2 R257C6H11OO4H2 R258C6H11OO4H2 R259C6H11OO4H2 R260C6H12OOOOOH R261C6H11OO4H2 R262C6H11OO4H2 R263C6H11OO4H2 R264C4H8OHOO R265C6H11OO4H2 R266C6H11OO4H2 R267C6H11OO4H2 R268C6H12OOOOOH R269C6H11OO4H2 R270C6H11OO4H2 R271C6H12OOOOOH R272C3H5O4H2 R273C4H7O4H2 R274C4H7O4H2 R275C4H7O4H2 R276C4H7O4H2 R277C4H7O4H2 R278C5H9O4H2 R279C5H9O4H2 R280C7H13O4H2 R281C7H13O4H2 R282C7H13O4H2 R283C5H9O4H2 R284C5H9O4H2 R285C5H9O4H2 R286C5H9O4H2 R287C5H10OOOOH R288C5H10OOOOH R289C5H10OOH R290C4H7O4H2 R291C5H9O4H2 R292C5H9O4H2 R293C5H9O4H2 R294C5H9O4H2 R295C5H9O4H2 R296C3H5O4H2 R297C3H5O4H2 R298C7H13O4H2 R299C7H13O4H2 R300C7H13O4H2 R301C7H13O4H2 R302C7H13O4H2 R303C7H13O4H2 R304C4H8OOH R305C4H9 R306C5H9O4H2 R307C5H9O4H2 R308C5H9O4H2 R309C5H9O4H2 R310C5H11 R311C5H10OOOOH R312C7H13O4H2 R313C7H13O4H2 R314C7H13O4H2 R315C7H13O4H2 R316C7H13O4H2 R317C5H9O4H2 R318C5H9O4H2 R319C5H9O4H2 R320C7H13O4H2 R321C7H13O4H2 R322C7H13O4H2 R323C7H13O4H2 R324C7H13O4H2 R325C3H7 R326C7H13O4H2 R327C7H13O4H2 R328C7H13O4H2 R329C7H13O4H2 R330C5H9O4H2 R331C7H13O4H2 R332C7H13O4H2 R333C7H13O4H2 R334C7H13O4H2 R335C5H9O4H2 R336C5H9O4H2 R337C5H9O4H2 R338C5H9O4H2 R339C5H9O4H2 R340C5H10OOOOH R341C4H7O4H2 R342C5H9OO4H2 R343C5H9OO4H2 R344C4H7O4H2 R345C4H7O4H2 R346C4H8OOH R347C4H9 R348C5H9OO4H2 R349C4H7OO4H2 R350C6H11OO4H2 R351C6H11OO4H2 R352C6H11OO4H2 R353C4H7OHOOH R354C4H8OH R355C6H11OO4H2 R356C6H11OO4H2 R357C6H11OO4H2 R358C6H11OO4H2 R359C4H7O4H2 R360C5H9O4H2 R361C5H9O4H2 R362C5H9O4H2 R363C5H9O4H2 R364C5H9O4H2 R365C5H10OOOOH R366C4H8OOOOH R367C5H9O4H2 R368C3H5O4H2 R369C4H7O4H2 R370C5H9O4H2 R371C5H9O4H2 R372C7H13O4H2 R373C7H13O4H2 R374C5H9O4H2 R375C7H13O4H2 R376C3H5O4H2 R377C4H7O4H2 R378C7H13O4H2 R379C7H13O4H2 R380C7H13O4H2 R381C7H13O4H2 R382C4H8OOOOH R383C5H9OO4H2 R384C4H7O4H2 R385C5H9OO4H2 R386C4H7OHOOOOH R387C6H11OO4H2 R388C4H7OO4H2 R389C6H11OO4H2 R390C5H9O4H2 R391C5H9O4H2 R392C5H9O4H2 R393C4H7O4H2 R394C4H8OOOOH R395C5H10OOOOH R396C5H9O4H2 R397C3H6OOOOH R398C4H7O4H2 R399C4H7O4H2 R400C4H8OOOOH R401C4H6OHO4H2 R402C4H6OHO4H2 R403C4H7OHOOOOH R404C4H7O4H2 R405C4H8OOH R406C5H10OOH R407C3H6OOH R408C4H7O4H2 R409C4H8OOH R410C4H6OHO4H2 R411C4H7OHOOH R1C5H11O R2C5H11O R1C4H9O R2C4H9O RC6H13 ! lumped Free radicals : .C3H5Y .C4H7Y .COC2H5 .C5H9Y .COC3H7 .COC4H9 .COC6H13 .COC5H11 .COOC3H7 .COOC2H5 .COOOC2H5 .COOOC3H7 .COOOC4H9 .COOOC6H13 .COOOC5H11 ! lumped Cyclic free radicals : .C3H5O#4 .C4H7O#4 .C4H7O#5 .C7H13O#4 .C7H13O#5 .C7H13O#6 .C5H9O#4 .C5H9O#5 .C5H9O#6 .OOC3H5O#4 .OOC4H7O#4 .OOC4H7O#5 .OOC7H13O#4 .OOC7H13O#5 .OOC7H13O#6 .OOC5H9O#4 .OOC5H9O#5 .OOC5H9O#6 .C3H4O#4OOH .C4H6O#4OOH .C4H6O#5OOH .C7H12O#4OOH .C7H12O#5OOH .C7H12O#6OOH .C5H8O#4OOH .C5H8O#5OOH .C5H8O#6OOH .OOC3H4O#4OOH .OOC4H6O#4OOH .OOC4H6O#5OOH .OOC7H12O#4OOH .OOC7H12O#5OOH .OOC7H12O#6OOH .OOC5H8O#4OOH .OOC5H8O#5OOH .OOC5H8O#6OOH N2 HE END THERMO ALL 300.000 1000.000 5000.000 R1C5H11O C 5H 11O 1 G 0300.00 5000.00 1000.00 1 1.55470E+01 2.41453E-02 -6.84426E-06 9.51344E-10 -5.28979E-14 2 -2.18664E+04 -5.16209E+01 -2.40073E+00 8.04985E-02 -7.81085E-05 3 4.40257E-08 -1.02639E-11 -1.70670E+04 3.98312E+01 4 R2C5H11O C 5H 11O 1 G 0300.00 5000.00 1000.00 1 1.69994E+01 2.29874E-02 -6.45552E-06 8.88452E-10 -4.89064E-14 2 -2.22790E+04 -6.26895E+01 -2.15523E+00 8.13023E-02 -7.73437E-05 3 4.23708E-08 -9.82108E-12 -1.70686E+04 3.53707E+01 4 RC6H13 C 6H 13O 0 G 0300.00 5000.00 1000.00 1 1.09570E+01 3.73235E-02 -1.21518E-05 1.86634E-09 -1.11273E-13 2 -1.41053E+03 -2.61478E+01 -4.37655E-01 7.11136E-02 -4.36744E-05 3 9.68595E-09 1.20258E-12 1.37897E+03 3.16000E+01 4 R1C4H9O C 4H 9O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 R2C4H9O C 4H 9O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 N2 Ranzi 0N 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 2.9266400E+00 1.4879770E-03 -5.6847603E-07 1.0097040E-10 -6.7533509E-15 2 -922.76760E+00 5.9805290E+00 3.2986770E+00 1.4082399E-03 -3.9632218E-06 3 5.6415148E-09 -2.4448540E-12 -1020.9000E00 3.9503720E+00 4 HE Ranzi 0HE 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 3.1250000E+00 -1.4062505E-03 9.3750049E-07 -1.5625008E-10 0.0000000E+00 2 -940.68700E+00 -2.4124130E+00 2.5000000E+00 0.0000000E+00 0.0000000E+00 3 0.0000000E+00 0.0000000E+00 -745.37510E+00 0.9153489E+00 4 B1O O 1 G 0300.00 5000.00 1000.00 1 0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2 0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3 -0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 B2CO C 1O 1 G 0300.00 5000.00 1000.00 1 0.03025078E+02 0.01442689E-01-0.05630828E-05 0.01018581E-08-0.06910952E-13 2 -0.01426835E+06 0.06108218E+02 0.03262452E+02 0.01511941E-01-0.03881755E-04 3 0.05581944E-07-0.02474951E-10-0.01431054E+06 0.04848897E+02 4 B3C C 1 G 0300.00 5000.00 1000.00 1 0.02602087E+02-0.01787081E-02 0.09087041E-06-0.01149933E-09 0.03310844E-14 2 0.08542154E+06 0.04195177E+02 0.02498585E+02 0.08085777E-03-0.02697697E-05 3 0.03040729E-08-0.01106652E-11 0.08545878E+06 0.04753459E+02 4 B4CH C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.07086723E+06 0.09178373E+02 0.03200202E+02 0.02072876E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331588E+02 4 B5CH2 CH2t C 1H 2 G 0300.00 5000.00 1000.00 1 0.03636408E+02 0.01933057E-01-0.01687016E-05-0.01009899E-08 0.01808256E-12 2 0.04534134E+06 0.02156561E+02 0.03762237E+02 0.01159819E-01 0.02489585E-05 3 0.08800836E-08-0.07332435E-11 0.04536791E+06 0.01712578E+02 4 B6CH2 CH2s C 1H 2 G 0300.00 5000.00 1000.00 1 0.03552889E+02 0.02066788E-01-0.01914116E-05-0.01104673E-08 0.02021350E-12 2 0.04984975E+06 0.01686570E+02 0.03971265E+02-0.01699089E-02 0.01025369E-04 3 0.02492551E-07-0.01981266E-10 0.04989368E+06 0.05753207E+00 4 H2 C 0H 2O 0 G 0300.00 5000.00 1000.00 1 2.50170E+00 1.78083E-03 -7.80013E-07 1.48437E-10 -1.03401E-14 2 -6.86891E+02 1.25553E+00 3.43853E+00 1.44314E-04 -1.08191E-07 3 2.16839E-10 -5.54307E-14 -1.03749E+03 -3.92682E+00 4 H2O C 0H 2O 1 G 0300.00 5000.00 1000.00 1 2.68039E+00 3.09623E-03 -9.31393E-07 1.34865E-10 -7.70007E-15 2 -2.99236E+04 6.77857E+00 3.97559E+00 -4.41834E-04 2.45596E-06 3 -1.24431E-09 2.26702E-13 -3.02810E+04 7.71523E-02 4 O2 C 0H 0O 2 G 0300.00 5000.00 1000.00 1 3.19345E+00 1.56657E-03 -6.90657E-07 1.32082E-10 -9.23577E-15 2 -1.05228E+03 5.96618E+00 3.08809E+00 1.60342E-03 -5.34550E-07 3 2.80793E-11 2.98899E-15 -9.93828E+02 6.61069E+00 4 H2O2 C 0H 2O 2 G 0300.00 5000.00 1000.00 1 5.20269E+00 3.07820E-03 -8.47786E-07 1.14867E-10 -6.24436E-15 2 -1.81737E+04 -2.81106E+00 2.79724E+00 9.30806E-03 -3.27081E-06 3 -3.91853E-09 2.63341E-12 -1.75951E+04 9.47142E+00 4 CH4 C 1H 4O 0 G 0300.00 5000.00 1000.00 1 1.61991E+00 1.03080E-02 -3.71228E-06 6.14185E-10 -3.86748E-14 2 -1.00748E+04 9.98982E+00 2.31954E+00 6.54738E-03 -7.48051E-07 3 2.60912E-09 -1.95537E-12 -9.99764E+03 7.24965E+00 4 HCHO C 1H 2O 1 G 0300.00 5000.00 1000.00 1 2.91430E+00 6.64407E-03 -2.45282E-06 4.12836E-10 -2.63040E-14 2 -1.52827E+04 7.43680E+00 2.41049E+00 7.02041E-03 -4.22947E-06 3 4.40116E-09 -2.12647E-12 -1.49519E+04 1.06246E+01 4 CH3OH C 1H 4O 1 G 0300.00 5000.00 1000.00 1 3.27626E+00 1.05432E-02 -3.54918E-06 5.58743E-10 -3.39236E-14 2 -2.58917E+04 6.60656E+00 1.85957E+00 1.25312E-02 -4.47107E-06 3 1.73293E-09 -8.71066E-13 -2.52879E+04 1.46835E+01 4 CO2 C 1H 0O 2 G 0300.00 5000.00 1000.00 1 2.73827E+00 6.09914E-03 -2.81755E-06 5.57282E-10 -3.99470E-14 2 -4.82637E+04 8.67355E+00 2.67844E+00 6.31159E-03 1.20975E-06 3 -7.46647E-09 3.79399E-12 -4.84134E+04 8.57691E+00 4 CH3O2H 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 3.00338E+00 7.58476E-03 -3.11008E-06 5.64312E-10 -3.79570E-14 2 2.62468E+04 5.29247E+00 2.54593E+00 1.14007E-02 -7.07123E-06 3 -6.00363E-10 1.71894E-12 2.60564E+04 6.56609E+00 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 0C 2H 4O 1 G 0300.00 5000.00 1000.00 1 0.05869E+02 0.10794E-01 -0.03646E-04 0.05413E-08 -0.02897E-12 2 -0.02265E+06 -0.06013E+02 -5.97842E+01 4.89059E-01 -1.27143E-03 3 1.42135E-06 -5.67547E-10 -1.52478E+04 2.71669E+02 4 !coefficients de CHEMKIN a haute temperature et THERGAS a basse temperature! 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 C2H5O2H 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 CH3COO2H 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 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 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 C4H8Y 0C 4H 8 G 0300.00 5000.00 1000.00 1 .12072002E+02 .17483519E-01 -.47358262E-05 .63614963E-09 -.34500855E-13 2 .34200605E+04 -.37559532E+02 -.86302972E+00 .53421453E-01 -.45552202E-04 3 .24475971E-07 -.60568863E-11 .72361128E+04 .29821739E+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 C2H3CHO 0C 3H 4O 1 G 0300.00 5000.00 1000.00 1 .12311886E+02 .12961588E-01 -.61774654E-05 .12501405E-08 -.91169971E-13 2 -.15218951E+05 -.42303177E+02 .93137437E+00 .35574418E-01 -.33347264E-04 3 .28398034E-07 -.11395644E-10 -.10614329E+05 .21059492E+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 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 R1H C 0H 1O 0 G 0300.00 5000.00 1000.00 1 2.51382E+00 4.09189E-06 -2.41082E-09 5.71874E-13 -4.70917E-17 2 2.54654E+04 -5.34746E-01 2.51984E+00 -2.59920E-05 6.27898E-08 3 -6.29951E-11 2.23973E-14 2.54641E+04 -5.63259E-01 4 R2OH C 0H 1O 1 G 0300.00 5000.00 1000.00 1 3.04144E+00 6.51385E-04 -1.91218E-08 -1.04196E-13 4.00330E-17 2 3.90412E+03 4.81762E+00 3.67780E+00 -2.14153E-04 5.70231E-08 3 1.71404E-10 -1.84629E-14 3.63597E+03 1.19670E+00 4 R3O2H C 0H 1O 2 G 0300.00 5000.00 1000.00 1 4.72022E+00 1.38622E-03 -1.68457E-07 1.05843E-11 -2.40717E-16 2 -2.41430E+02 -6.85165E-01 1.84854E+00 1.07988E-02 -8.54635E-06 3 4.18415E-10 1.44074E-12 3.26446E+02 1.34319E+01 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 4.39893E+00 1.53560E-03 -1.99211E-07 1.43007E-11 -4.51357E-16 2 1.46590E+03 1.23461E+00 2.96884E+00 5.16190E-03 -6.79642E-06 3 7.15025E-09 -2.73201E-12 2.04422E+03 9.08982E+00 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 6.02264E+00 8.77475E-04 -8.67941E-08 3.67081E-12 1.93550E-17 2 6.20557E+04 -9.36163E+00 1.89603E+00 1.61116E-02 -1.74770E-05 3 5.93645E-09 3.50654E-13 6.28086E+04 1.05397E+01 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 C 2H 3O 1 G 0300.00 5000.00 1000.00 1 0.05976E+02 0.08131E-01 -0.02744E-04 0.04070E-08 -0.02176E-12 2 0.04903E+04 -0.05045E+02 -5.49040E+01 4.51253E-01 -1.17037E-03 3 1.30375E-06 -5.19201E-10 7.54530E+03 2.51103E+02 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 R16C2H4O2H 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 C7H16 C 7H 16O 0 G 0300.00 5000.00 1000.00 1 1.35144E+01 4.73250E-02 -1.67455E-05 2.73490E-09 -1.70591E-13 2 -3.16323E+04 -4.69225E+01 -1.99469E+00 8.37785E-02 -3.04588E-05 3 -1.67886E-08 1.21089E-11 -2.73539E+04 3.40515E+01 4 C5H12O C 5H 12O 1 G 0300.00 5000.00 1000.00 1 1.26405E+01 3.32576E-02 -1.13614E-05 1.80776E-09 -1.10601E-13 2 -4.10682E+04 -4.07635E+01 -1.08794E+00 7.07602E-02 -4.51849E-05 3 1.09959E-08 7.10346E-13 -3.72778E+04 3.02105E+01 4 C6H14O C 6H 14O 1 G 0300.00 5000.00 1000.00 1 1.38213E+01 4.01951E-02 -1.38177E-05 2.20876E-09 -1.35592E-13 2 -4.56940E+04 -4.44699E+01 4.32642E+00 4.11295E-02 4.96243E-05 3 -8.84877E-08 3.57521E-11 -4.23171E+04 9.72322E+00 4 C5H10Z C 5H 10O 0 G 0300.00 5000.00 1000.00 1 6.80754E+00 3.28105E-02 -1.18208E-05 1.95584E-09 -1.23143E-13 2 -7.71758E+03 -8.25185E+00 8.75607E-01 4.50825E-02 -1.19396E-05 3 -1.06759E-08 6.26846E-12 -6.00243E+03 2.31246E+01 4 C6H12Z C 6H 12O 0 G 0300.00 5000.00 1000.00 1 9.34166E+00 3.83481E-02 -1.37169E-05 2.25582E-09 -1.41304E-13 2 -1.00855E+04 -1.92090E+01 2.53267E-01 5.81443E-02 -1.64643E-05 3 -1.50795E-08 9.21032E-12 -7.51592E+03 2.85895E+01 4 C4H8OY C 4H 8O 1 G 0300.00 5000.00 1000.00 1 8.51493E+00 2.46786E-02 -8.59220E-06 1.38637E-09 -8.56917E-14 2 -2.14037E+04 -1.61753E+01 2.83583E+00 3.50566E-02 -9.00815E-06 3 -6.74033E-09 3.74329E-12 -1.95091E+04 1.46363E+01 4 C5H10OY C 5H 10O 1 G 0300.00 5000.00 1000.00 1 1.06775E+01 3.03637E-02 -1.05164E-05 1.69145E-09 -1.04364E-13 2 -2.65713E+04 -2.56642E+01 1.02499E+00 5.42710E-02 -2.73447E-05 3 1.48991E-09 2.63937E-12 -2.37614E+04 2.49009E+01 4 C3H5OOHY C 3H 6O 2 G 0300.00 5000.00 1000.00 1 2.00143E+01 2.60796E-03 1.40085E-06 -5.76414E-10 5.53922E-14 2 -2.13224E+04 -8.52498E+01 1.76581E+00 3.44145E-02 -1.14827E-05 3 -1.68197E-09 5.92817E-13 -1.45137E+04 1.56758E+01 4 C6H11OOHZ C 6H 12O 2 G 0300.00 5000.00 1000.00 1 3.67351E+01 2.76270E-03 3.70050E-06 -1.26841E-09 1.15437E-13 2 -3.58248E+04 -1.71040E+02 2.66378E+00 6.18677E-02 -1.91101E-05 3 -4.92051E-09 1.74249E-12 -2.31149E+04 1.74269E+01 4 C7H14Z C 7H 14O 0 G 0300.00 5000.00 1000.00 1 1.13867E+01 4.42145E-02 -1.57120E-05 2.57149E-09 -1.60503E-13 2 -1.36130E+04 -2.81944E+01 2.04441E-01 6.90021E-02 -2.12527E-05 3 -1.58288E-08 1.01515E-11 -1.04399E+04 3.05884E+01 4 C4H7OOHY C 4H 8O 2 G 0300.00 5000.00 1000.00 1 2.46072E+01 3.38408E-03 2.09012E-06 -8.29222E-10 7.89031E-14 2 -2.70846E+04 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0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .C7H13O#6 C 7H 13O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .C5H9O#4 C 5H 9O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .C5H9O#5 C 5H 9O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .C5H9O#6 C 5H 9O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC3H5O#4 C 3H 5O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC4H7O#4 C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC4H7O#5 C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC7H13O#4 C 7H 13O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC7H13O#5 C 7H 13O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC7H13O#6 C 7H 13O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC5H9O#4 C 5H 9O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC5H9O#5 C 5H 9O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC5H9O#6 C 5H 9O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .C3H4O#4OOH C 3H 5O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .C4H6O#4OOH C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .C4H6O#5OOH C 4H 7O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .C7H12O#4OOH C 7H 13O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .C7H12O#5OOH C 7H 13O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .C7H12O#6OOH C 7H 13O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .C5H8O#4OOH C 5H 9O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .C5H8O#5OOH C 5H 9O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .C5H8O#6OOH C 5H 9O 3 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC3H4O#4OOH C 3H 5O 5 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC4H6O#4OOH C 4H 7O 5 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC4H6O#5OOH C 4H 7O 5 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC7H12O#4OOH C 7H 13O 5 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC7H12O#5OOH C 7H 13O 5 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC7H12O#6OOH C 7H 13O 5 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC5H8O#4OOH C 5H 9O 5 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC5H8O#5OOH C 5H 9O 5 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 .OOC5H8O#6OOH C 5H 9O 5 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C2H3O#4COOOH C 3H 4O 4 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C3H5O#4COOOH C 4H 6O 4 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C3H5O#5COOOH C 4H 6O 4 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C6H11O#4COOOH C 7H 12O 4 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C6H11O#5COOOH C 7H 12O 4 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C6H11O#6COOOH C 7H 12O 4 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C4H7O#4COOOH C 5H 8O 4 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C4H7O#5COOOH C 5H 8O 4 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C4H7O#6COOOH C 5H 8O 4 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C6H12O#3 C 6H 12O 1 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C6H10#ZZ2 C 6H 10O 0 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C7H12#ZZ2 C 7H 12O 0 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 C8H14#ZZ2 C 8H 14O 0 G 0300.00 5000.00 1000.00 1 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 2 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 3 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 4 END REACTIONS ! ----------------- ! PRIMARY REACTIONS ! ----------------- ! 4-center molecular reaction : C5H12O=>C4H8Y+CH3OH 2.8E14 0.0 59000.0 ! BROCARD 1983 A * 7 !C5H12O=>C4H8Y+CH3OH 4.0E13 0.0 59000.0 ! BROCARD 1983 C6H14O=>C4H8Y+C2H5OH 1.0E12 0.0 52000.0 ! El KADI 1995 ! unimolecular initiations : C6H14O=>R4CH3+R1C5H11O 6.8E+17 0.0 81809.5 ! UI 1 KB C6H14O=>R15C2H5O+R39C4H9 1.7E+16 0.0 82046.1 ! UI 2 KB C6H14O=>R11C2H5+R43C4H9O 5.2E+15 0.0 79634.7 ! UI 3 KB C6H14O=>R4CH3+R2C5H11O 6.1E+16 0.0 82072.2 ! UI 4 KB R1C5H11O=>R11C2H5+C2H6CO 4.0E+13 0.0 19000.0 ! DE 7 CW R2C5H11O=>R39C4H9+HCHO 2.0E+13 0.0 22000.0 ! DE 12 CW C5H12O=>R4CH3+R1C4H9O 6.6E+17 0.0 81783.8 ! UI 1 KB C5H12O=>R7CH3O+R39C4H9 1.4E+16 0.0 82071.8 ! UI 2 KB C5H12O=>R4CH3+R2C4H9O 1.1E+16 0.0 77789.8 ! UI 3 KB R1C4H9O=>R4CH3+C2H6CO 4.0E+13 0.0 19000.0 ! DE 7 R2C4H9O=>R4CH3+C2H6CO 2.0E+13 0.0 15000.0 ! DE 10 C7H16=>R19C3H7+R20C4H9 8.8E+16 0.0 86591.6 ! UI 1 KB C7H16=>R11C2H5+R36C5H11 7.6E+16 0.0 85570.3 ! UI 2 KB C7H16=>R4CH3+RC6H13 1.4E+17 0.0 86952.7 ! UI 3 KB RC6H13=>C2H4Z+R20C4H9 2.0E+13 0.0 28700.0 ! bimolecular initiations : C7H16+O2=>R3O2H+R21C7H15 2.0E+12 0.0 48000.0 ! BI 1 CN C7H16+O2=>R3O2H+R22C7H15 4.0E+12 0.0 48000.0 ! BI 2 CN C7H16+O2=>R3O2H+R23C7H15 4.0E+12 0.0 48000.0 ! BI 3 CN C7H16+O2=>R3O2H+R24C7H15 2.5E+13 0.0 49000.0 ! BI 4 CN C5H12O+O2=>R3O2H+R25C5H11O 3.8E+13 0.0 49000.0 ! BI 5 CN C5H12O+O2=>R3O2H+R26C5H11O 1.3E+13 0.0 44000.0 ! BI 6 CN C6H14O+O2=>R3O2H+R27C6H13O 3.8E+13 0.0 49000.0 ! BI 7 CN C6H14O+O2=>R3O2H+R28C6H13O 2.0E+12 0.0 43000.0 ! BI 8 CN C6H14O+O2=>R3O2H+R29C6H13O 1.3E+13 0.0 49000.0 ! BI 9 CN ! additions : ! additions with oxygen: R19C3H7+O2=R30C3H7OO 2.2E+19 -2.5 0.0 ! ADO 10 CN R20C4H9+O2=R31C4H9OO 2.2E+19 -2.5 0.0 ! ADO 11 CN R21C7H15+O2=R32C7H15OO 2.2E+19 -2.5 0.0 ! ADO 12 CN R22C7H15+O2=R33C7H15OO 2.2E+19 -2.5 0.0 ! ADO 13 CN R23C7H15+O2=R34C7H15OO 2.2E+19 -2.5 0.0 ! ADO 14 CN R24C7H15+O2=R35C7H15OO 2.2E+19 -2.5 0.0 ! ADO 15 CN R25C5H11O+O2=R37C5H11OOO 2.2E+19 -2.5 0.0 ! ADO 16 CN R26C5H11O+O2=R38C5H11OOO 2.2E+19 -2.5 0.0 ! ADO 17 CN R27C6H13O+O2=R40C6H13OOO 2.2E+19 -2.5 0.0 ! ADO 18 CN R28C6H13O+O2=R41C6H13OOO 2.2E+19 -2.5 0.0 ! ADO 19 CN R29C6H13O+O2=R42C6H13OOO 2.2E+19 -2.5 0.0 ! ADO 20 CN R36C5H11+O2=R67C5H11OO 2.2E+19 -2.5 0.0 ! ADO 21 CN R39C4H9+O2=R72C4H9OO 2.2E+19 -2.5 0.0 ! ADO 22 CN R44C3H6OOH+O2=R80C3H6OOOOH 2.2E+19 -2.5 0.0 ! ADO 23 CN R45C3H6OOH+O2=R81C3H6OOOOH 2.2E+19 -2.5 0.0 ! ADO 24 CN R46C4H8OOH+O2=R82C4H8OOOOH 2.2E+19 -2.5 0.0 ! ADO 25 CN R47C4H8OOH+O2=R83C4H8OOOOH 2.2E+19 -2.5 0.0 ! ADO 26 CN R48C4H8OOH+O2=R84C4H8OOOOH 2.2E+19 -2.5 0.0 ! ADO 27 CN R49C7H14OOH+O2=R86C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 28 CN R50C7H14OOH+O2=R87C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 29 CN R51C7H14OOH+O2=R88C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 30 CN R52C7H14OOH+O2=R91C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 31 CN R53C7H14OOH+O2=R92C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 32 CN R54C7H14OOH+O2=R94C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 33 CN R55C7H14OOH+O2=R95C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 34 CN R56C7H14OOH+O2=R97C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 35 CN R57C7H14OOH+O2=R100C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 36 CN R58C7H14OOH+O2=R102C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 37 CN R59C7H14OOH+O2=R104C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 38 CN R60C7H14OOH+O2=R105C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 39 CN R61C7H14OOH+O2=R106C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 40 CN R62C7H14OOH+O2=R109C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 41 CN R63C7H14OOH+O2=R111C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 42 CN R64C7H14OOH+O2=R114C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 43 CN R65C7H14OOH+O2=R115C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 44 CN R66C7H14OOH+O2=R117C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 45 CN R68C5H11+O2=R122C5H11OO 2.2E+19 -2.5 0.0 ! ADO 46 CN R69C5H10OOOH+O2=R123C5H10OOOOOH 2.2E+19 -2.5 0.0 ! ADO 47 CN R70C5H10OOOH+O2=R124C5H10OOOOOH 2.2E+19 -2.5 0.0 ! ADO 48 CN R71C5H10OOOH+O2=R127C5H10OOOOOH 2.2E+19 -2.5 0.0 ! ADO 49 CN R73C6H12OOOH+O2=R130C6H12OOOOOH 2.2E+19 -2.5 0.0 ! ADO 50 CN R74C6H12OOOH+O2=R131C6H12OOOOOH 2.2E+19 -2.5 0.0 ! ADO 51 CN R75C6H12OOOH+O2=R133C6H12OOOOOH 2.2E+19 -2.5 0.0 ! ADO 52 CN R76C6H12OOOH+O2=R135C6H12OOOOOH 2.2E+19 -2.5 0.0 ! ADO 53 CN R77C6H12OOOH+O2=R136C6H12OOOOOH 2.2E+19 -2.5 0.0 ! ADO 54 CN R78C6H12OOOH+O2=R138C6H12OOOOOH 2.2E+19 -2.5 0.0 ! ADO 55 CN R79C6H12OOOH+O2=R139C6H12OOOOOH 2.2E+19 -2.5 0.0 ! ADO 56 CN R85C4H8OOH+O2=R156C4H8OOOOH 2.2E+19 -2.5 0.0 ! ADO 57 CN R89C7H14OOH+O2=R172C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 58 CN R90C5H10OOH+O2=R173C5H10OOOOH 2.2E+19 -2.5 0.0 ! ADO 59 CN R93C5H10OOH+O2=R185C5H10OOOOH 2.2E+19 -2.5 0.0 ! ADO 60 CN R96C3H6OOH+O2=R191C3H6OOOOH 2.2E+19 -2.5 0.0 ! ADO 61 CN R98C7H14OOH+O2=R197C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 62 CN R99C4H8OOH+O2=R147C4H8OOOOH 2.2E+19 -2.5 0.0 ! ADO 63 CN R101C5H10OOH+O2=R203C5H10OOOOH 2.2E+19 -2.5 0.0 ! ADO 64 CN R103C7H14OOH+O2=R210C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 65 CN R107C7H14OOH+O2=R217C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 66 CN R108C3H6OOH+O2=R143C3H6OOOOH 2.2E+19 -2.5 0.0 ! ADO 67 CN R110C4H8OOH+O2=R153C4H8OOOOH 2.2E+19 -2.5 0.0 ! ADO 68 CN R112C7H14OOH+O2=R225C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 69 CN R113C7H14OOH+O2=R226C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 70 CN R116C7H14OOH+O2=R233C7H14OOOOH 2.2E+19 -2.5 0.0 ! ADO 71 CN R118C5H10OOH+O2=R237C5H10OOOOH 2.2E+19 -2.5 0.0 ! ADO 72 CN R119C5H10OOH+O2=R238C5H10OOOOH 2.2E+19 -2.5 0.0 ! ADO 73 CN R120C5H10OOH+O2=R239C5H10OOOOH 2.2E+19 -2.5 0.0 ! ADO 74 CN R121C5H10OOH+O2=R240C5H10OOOOH 2.2E+19 -2.5 0.0 ! ADO 75 CN R125C5H10OOOH+O2=R247C5H10OOOOOH 2.2E+19 -2.5 0.0 ! ADO 76 CN R126C4H8OOH+O2=R248C4H8OOOOH 2.2E+19 -2.5 0.0 ! ADO 77 CN R128C5H10OOOH+O2=R251C5H10OOOOOH 2.2E+19 -2.5 0.0 ! ADO 78 CN R129C4H8OOH+O2=R252C4H8OOOOH 2.2E+19 -2.5 0.0 ! ADO 79 CN R132C6H12OOOH+O2=R260C6H12OOOOOH 2.2E+19 -2.5 0.0 ! ADO 80 CN R137C6H12OOOH+O2=R268C6H12OOOOOH 2.2E+19 -2.5 0.0 ! ADO 81 CN R140C6H12OOOH+O2=R271C6H12OOOOOH 2.2E+19 -2.5 0.0 ! ADO 82 CN R174C5H10OOH+O2=R287C5H10OOOOH 2.2E+19 -2.5 0.0 ! ADO 83 CN R175C5H10OOH+O2=R288C5H10OOOOH 2.2E+19 -2.5 0.0 ! ADO 84 CN R205C5H10OOH+O2=R311C5H10OOOOH 2.2E+19 -2.5 0.0 ! ADO 85 CN R241C5H10OOH+O2=R340C5H10OOOOH 2.2E+19 -2.5 0.0 ! ADO 86 CN R289C5H10OOH+O2=R365C5H10OOOOH 2.2E+19 -2.5 0.0 ! ADO 87 CN R304C4H8OOH+O2=R366C4H8OOOOH 2.2E+19 -2.5 0.0 ! ADO 88 CN R305C4H9+O2=R198C4H9OO 2.2E+19 -2.5 0.0 ! ADO 89 CN R310C5H11+O2=R204C5H11OO 2.2E+19 -2.5 0.0 ! ADO 90 CN R325C3H7+O2=R218C3H7OO 2.2E+19 -2.5 0.0 ! ADO 91 CN R346C4H8OOH+O2=R382C4H8OOOOH 2.2E+19 -2.5 0.0 ! ADO 92 CN R347C4H9+O2=R249C4H9OO 2.2E+19 -2.5 0.0 ! ADO 93 CN R353C4H7OHOOH+O2=R386C4H7OHOOOOH 2.2E+19 -2.5 0.0 ! ADO 94 CN R354C4H8OH+O2=R264C4H8OHOO 2.2E+19 -2.5 0.0 ! ADO 95 CN R405C4H8OOH+O2=R394C4H8OOOOH 2.2E+19 -2.5 0.0 ! ADO 96 CN R406C5H10OOH+O2=R395C5H10OOOOH 2.2E+19 -2.5 0.0 ! ADO 97 CN R407C3H6OOH+O2=R397C3H6OOOOH 2.2E+19 -2.5 0.0 ! ADO 98 CN R409C4H8OOH+O2=R400C4H8OOOOH 2.2E+19 -2.5 0.0 ! ADO 99 CN R411C4H7OHOOH+O2=R403C4H7OHOOOOH 2.2E+19 -2.5 0.0 ! ADO 100 CN ! isomerisations : R21C7H15=R24C7H15 1.2E+12 0.0 19800.0 ! IS 101 KB R22C7H15=R23C7H15 4.0E+11 0.0 17300.0 ! IS 102 KB R22C7H15=R24C7H15 1.0E+11 0.0 14500.0 ! IS 103 KB R23C7H15=R24C7H15 1.8E+10 0.0 19900.0 ! IS 104 KB R25C5H11O=R26C5H11O 6.0E+11 0.0 19800.0 ! IS 105 KB R27C6H13O=R28C6H13O 4.0E+11 0.0 17300.0 ! IS 106 KB R27C6H13O=R29C6H13O 1.0E+11 0.0 14500.0 ! IS 107 KB R30C3H7OO=R44C3H6OOH 2.3E+12 0.0 32500.0 ! IS 108 KB R30C3H7OO=R45C3H6OOH 6.0E+11 0.0 28500.0 ! IS 109 KB R31C4H9OO=R46C4H8OOH 2.3E+12 0.0 32500.0 ! IS 110 KB R31C4H9OO=R47C4H8OOH 4.0E+11 0.0 25500.0 ! IS 111 KB R31C4H9OO=R48C4H8OOH 1.0E+11 0.0 25000.0 ! IS 112 KB R32C7H15OO=R49C7H14OOH 4.7E+12 0.0 32500.0 ! IS 113 KB R32C7H15OO=R50C7H14OOH 8.0E+11 0.0 25500.0 ! IS 114 KB R32C7H15OO=R51C7H14OOH 2.1E+11 0.0 25000.0 ! IS 115 KB R33C7H15OO=R52C7H14OOH 2.3E+12 0.0 32500.0 ! IS 116 KB R33C7H15OO=R53C7H14OOH 6.0E+11 0.0 28500.0 ! IS 117 KB R33C7H15OO=R54C7H14OOH 2.3E+12 0.0 32500.0 ! IS 118 KB R33C7H15OO=R55C7H14OOH 4.0E+11 0.0 25500.0 ! IS 119 KB R33C7H15OO=R56C7H14OOH 6.9E+10 0.0 22000.0 ! IS 120 KB R33C7H15OO=R57C7H14OOH 1.8E+10 0.0 24010.0 ! IS 121 KB R34C7H15OO=R58C7H14OOH 3.5E+12 0.0 35500.0 ! IS 122 KB R34C7H15OO=R59C7H14OOH 2.3E+12 0.0 32500.0 ! IS 123 KB R34C7H15OO=R60C7H14OOH 4.0E+11 0.0 25500.0 ! IS 124 KB R34C7H15OO=R61C7H14OOH 6.9E+10 0.0 22000.0 ! IS 125 KB R34C7H15OO=R62C7H14OOH 1.2E+10 0.0 21010.0 ! IS 126 KB R35C7H15OO=R63C7H14OOH 2.3E+12 0.0 32500.0 ! IS 127 KB R35C7H15OO=R64C7H14OOH 4.0E+11 0.0 25500.0 ! IS 128 KB R35C7H15OO=R65C7H14OOH 6.9E+10 0.0 22000.0 ! IS 129 KB R35C7H15OO=R66C7H14OOH 1.2E+10 0.0 21010.0 ! IS 130 KB R36C5H11=R68C5H11 4.0E+11 0.0 17300.0 ! IS 131 KB R37C5H11OOO=R69C5H10OOOH 1.2E+12 0.0 28500.0 ! IS 132 KB !R37C5H11OOO=R70C5H10OOOH 1.0E+11 0.0 25000.0 ! IS 133 KB R37C5H11OOO=R70C5H10OOOH 1.0E+11 0.0 22000.0 ! IS 133 KB -2kcal R38C5H11OOO=R71C5H10OOOH 3.1E+11 0.0 25000.0 ! IS 134 KB R40C6H13OOO=R73C6H12OOOH 1.2E+12 0.0 28500.0 ! IS 135 KB R40C6H13OOO=R74C6H12OOOH 6.9E+10 0.0 22000.0 ! IS 136 KB R40C6H13OOO=R75C6H12OOOH 1.8E+10 0.0 24010.0 ! IS 137 KB R41C6H13OOO=R76C6H12OOOH 3.5E+12 0.0 35500.0 ! IS 138 KB R41C6H13OOO=R77C6H12OOOH 3.1E+11 0.0 25000.0 ! IS 139 KB R42C6H13OOO=R78C6H12OOOH 2.3E+12 0.0 32500.0 ! IS 140 KB R42C6H13OOO=R79C6H12OOOH 5.3E+10 0.0 24010.0 ! IS 141 KB R48C4H8OOH=R85C4H8OOH 4.0E+11 0.0 17300.0 ! IS 142 KB R49C7H14OOH=R50C7H14OOH 4.0E+11 0.0 17300.0 ! IS 143 KB R49C7H14OOH=R51C7H14OOH 1.0E+11 0.0 14500.0 ! IS 144 KB R50C7H14OOH=R51C7H14OOH 1.8E+10 0.0 19900.0 ! IS 145 KB R51C7H14OOH=R89C7H14OOH 2.0E+11 0.0 15300.0 ! IS 146 KB R52C7H14OOH=R55C7H14OOH 4.0E+11 0.0 17300.0 ! IS 147 KB R52C7H14OOH=R56C7H14OOH 6.9E+10 0.0 12000.0 ! IS 148 KB R52C7H14OOH=R57C7H14OOH 1.8E+10 0.0 19900.0 ! IS 149 KB R53C7H14OOH=R54C7H14OOH 4.0E+11 0.0 17300.0 ! IS 150 KB R53C7H14OOH=R55C7H14OOH 6.9E+10 0.0 12000.0 ! IS 151 KB R53C7H14OOH=R56C7H14OOH 1.2E+10 0.0 17400.0 ! IS 152 KB R53C7H14OOH=R57C7H14OOH 3.1E+09 0.0 23400.0 ! IS 153 KB R54C7H14OOH=R57C7H14OOH 6.0E+11 0.0 19800.0 ! IS 154 KB R56C7H14OOH=R98C7H14OOH 2.0E+11 0.0 15300.0 ! IS 155 KB R57C7H14OOH=R98C7H14OOH 3.5E+10 0.0 10000.0 ! IS 156 KB R58C7H14OOH=R60C7H14OOH 4.0E+11 0.0 17300.0 ! IS 157 KB R58C7H14OOH=R61C7H14OOH 6.9E+10 0.0 12000.0 ! IS 158 KB R58C7H14OOH=R62C7H14OOH 1.2E+10 0.0 17400.0 ! IS 159 KB R58C7H14OOH=R103C7H14OOH 3.1E+09 0.0 23400.0 ! IS 160 KB R59C7H14OOH=R62C7H14OOH 4.0E+11 0.0 17300.0 ! IS 161 KB R59C7H14OOH=R103C7H14OOH 1.0E+11 0.0 14500.0 ! IS 162 KB R60C7H14OOH=R103C7H14OOH 6.0E+11 0.0 19800.0 ! IS 163 KB R61C7H14OOH=R107C7H14OOH 2.0E+11 0.0 15300.0 ! IS 164 KB R62C7H14OOH=R107C7H14OOH 3.5E+10 0.0 10000.0 ! IS 165 KB R63C7H14OOH=R66C7H14OOH 4.0E+11 0.0 17300.0 ! IS 166 KB R63C7H14OOH=R112C7H14OOH 6.9E+10 0.0 12000.0 ! IS 167 KB R63C7H14OOH=R113C7H14OOH 1.8E+10 0.0 19900.0 ! IS 168 KB R64C7H14OOH=R112C7H14OOH 4.0E+11 0.0 17300.0 ! IS 169 KB R64C7H14OOH=R113C7H14OOH 1.0E+11 0.0 14500.0 ! IS 170 KB R65C7H14OOH=R113C7H14OOH 6.0E+11 0.0 19800.0 ! IS 171 KB R65C7H14OOH=R116C7H14OOH 4.0E+11 0.0 17300.0 ! IS 172 KB R66C7H14OOH=R116C7H14OOH 6.9E+10 0.0 12000.0 ! IS 173 KB R67C5H11OO=R118C5H10OOH 2.3E+12 0.0 32500.0 ! IS 174 KB R67C5H11OO=R119C5H10OOH 4.0E+11 0.0 25500.0 ! IS 175 KB R67C5H11OO=R120C5H10OOH 6.9E+10 0.0 22000.0 ! IS 176 KB R67C5H11OO=R121C5H10OOH 1.8E+10 0.0 24010.0 ! IS 177 KB R69C5H10OOOH=R70C5H10OOOH 6.0E+11 0.0 19800.0 ! IS 178 KB R70C5H10OOOH=R125C5H10OOOH 4.0E+11 0.0 17300.0 ! IS 179 KB R71C5H10OOOH=R128C5H10OOOH 4.0E+11 0.0 17300.0 ! IS 180 KB R72C4H9OO=R129C4H8OOH 1.1E+13 0.0 35500.0 ! IS 181 KB R73C6H12OOOH=R74C6H12OOOH 4.0E+11 0.0 17300.0 ! IS 182 KB R73C6H12OOOH=R75C6H12OOOH 1.0E+11 0.0 14500.0 ! IS 183 KB R74C6H12OOOH=R132C6H12OOOH 4.0E+11 0.0 17300.0 ! IS 184 KB R75C6H12OOOH=R132C6H12OOOH 6.9E+10 0.0 12000.0 ! IS 185 KB R76C6H12OOOH=R77C6H12OOOH 3.1E+11 0.0 14500.0 ! IS 186 KB R77C6H12OOOH=R137C6H12OOOH 2.0E+11 0.0 15300.0 ! IS 187 KB R78C6H12OOOH=R79C6H12OOOH 1.8E+12 0.0 19800.0 ! IS 188 KB R79C6H12OOOH=R140C6H12OOOH 6.9E+10 0.0 12000.0 ! IS 189 KB R80C3H6OOOOH=R141C3H5O4H2 3.5E+12 0.0 35500.0 ! IS 190 KB R80C3H6OOOOH=R142C3H5O4H2 2.3E+12 0.0 32500.0 ! IS 191 KB R80C3H6OOOOH=R143C3H6OOOOH 3.5E+10 0.0 25000.0 ! IS 192 KB R81C3H6OOOOH=R144C3H5O4H2 2.3E+12 0.0 32500.0 ! IS 193 KB R81C3H6OOOOH=R145C3H5O4H2 4.0E+11 0.0 25500.0 ! IS 194 KB R82C4H8OOOOH=R146C4H7O4H2 2.3E+12 0.0 32500.0 ! IS 195 KB R82C4H8OOOOH=R147C4H8OOOOH 3.5E+10 0.0 25000.0 ! IS 196 KB R82C4H8OOOOH=R148C4H7O4H2 2.3E+12 0.0 32500.0 ! IS 197 KB R82C4H8OOOOH=R149C4H7O4H2 6.0E+11 0.0 28500.0 ! IS 198 KB R83C4H8OOOOH=R150C4H7O4H2 3.5E+12 0.0 35500.0 ! IS 199 KB R83C4H8OOOOH=R151C4H7O4H2 2.3E+12 0.0 32500.0 ! IS 200 KB R83C4H8OOOOH=R152C4H7O4H2 4.0E+11 0.0 25500.0 ! IS 201 KB R83C4H8OOOOH=R153C4H8OOOOH 5.9E+09 0.0 24010.0 ! IS 202 KB R84C4H8OOOOH=R154C4H7O4H2 4.0E+11 0.0 25500.0 ! IS 203 KB R84C4H8OOOOH=R155C4H7O4H2 6.9E+10 0.0 22000.0 ! IS 204 KB R86C7H14OOOOH=R157C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 205 KB R86C7H14OOOOH=R158C7H13O4H2 6.0E+11 0.0 28500.0 ! IS 206 KB R86C7H14OOOOH=R159C7H13O4H2 1.2E+12 0.0 29500.0 ! IS 207 KB R86C7H14OOOOH=R94C7H14OOOOH 3.5E+10 0.0 25000.0 ! IS 208 KB R86C7H14OOOOH=R160C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 209 KB R86C7H14OOOOH=R161C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 210 KB R86C7H14OOOOH=R162C7H13O4H2 1.8E+10 0.0 24010.0 ! IS 211 KB R87C7H14OOOOH=R163C7H13O4H2 3.5E+12 0.0 35500.0 ! IS 212 KB R87C7H14OOOOH=R164C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 213 KB R87C7H14OOOOH=R165C7H13O4H2 2.0E+11 0.0 22500.0 ! IS 214 KB R87C7H14OOOOH=R105C7H14OOOOH 5.9E+09 0.0 24010.0 ! IS 215 KB R87C7H14OOOOH=R166C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 216 KB R87C7H14OOOOH=R167C7H13O4H2 1.2E+10 0.0 21010.0 ! IS 217 KB R88C7H14OOOOH=R168C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 218 KB R88C7H14OOOOH=R169C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 219 KB R88C7H14OOOOH=R170C7H13O4H2 3.5E+10 0.0 19000.0 ! IS 220 KB R88C7H14OOOOH=R171C7H13O4H2 1.2E+10 0.0 21010.0 ! IS 221 KB R122C5H11OO=R90C5H10OOH 3.5E+12 0.0 35500.0 ! IS 222 KB R90C5H10OOH=R174C5H10OOH 4.0E+11 0.0 17300.0 ! IS 223 KB R90C5H10OOH=R175C5H10OOH 1.0E+11 0.0 14500.0 ! IS 224 KB R91C7H14OOOOH=R176C7H13O4H2 3.5E+12 0.0 35500.0 ! IS 225 KB R91C7H14OOOOH=R177C7H13O4H2 1.2E+12 0.0 29500.0 ! IS 226 KB R91C7H14OOOOH=R104C7H14OOOOH 3.5E+10 0.0 25000.0 ! IS 227 KB R91C7H14OOOOH=R178C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 228 KB R91C7H14OOOOH=R179C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 229 KB R91C7H14OOOOH=R180C7H13O4H2 1.2E+10 0.0 21010.0 ! IS 230 KB R92C7H14OOOOH=R181C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 231 KB R92C7H14OOOOH=R182C7H13O4H2 2.0E+11 0.0 22500.0 ! IS 232 KB R92C7H14OOOOH=R114C7H14OOOOH 5.9E+09 0.0 24010.0 ! IS 233 KB R92C7H14OOOOH=R183C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 234 KB R92C7H14OOOOH=R184C7H13O4H2 1.2E+10 0.0 21010.0 ! IS 235 KB R93C5H10OOH=R120C5H10OOH 4.0E+11 0.0 17300.0 ! IS 236 KB R93C5H10OOH=R121C5H10OOH 1.0E+11 0.0 14500.0 ! IS 237 KB R94C7H14OOOOH=R160C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 238 KB R94C7H14OOOOH=R161C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 239 KB R94C7H14OOOOH=R162C7H13O4H2 1.0E+11 0.0 25000.0 ! IS 240 KB R94C7H14OOOOH=R186C7H13O4H2 1.2E+12 0.0 29500.0 ! IS 241 KB R94C7H14OOOOH=R157C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 242 KB R94C7H14OOOOH=R158C7H13O4H2 1.0E+11 0.0 25000.0 ! IS 243 KB R95C7H14OOOOH=R187C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 244 KB R95C7H14OOOOH=R188C7H13O4H2 1.8E+10 0.0 24010.0 ! IS 245 KB R95C7H14OOOOH=R189C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 246 KB R95C7H14OOOOH=R190C7H13O4H2 2.0E+11 0.0 22500.0 ! IS 247 KB R97C7H14OOOOH=R192C7H13O4H2 3.5E+12 0.0 35500.0 ! IS 248 KB R97C7H14OOOOH=R193C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 249 KB R97C7H14OOOOH=R194C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 250 KB R97C7H14OOOOH=R195C7H13O4H2 3.5E+10 0.0 19000.0 ! IS 251 KB R97C7H14OOOOH=R196C7H13O4H2 1.2E+10 0.0 21010.0 ! IS 252 KB R198C4H9OO=R99C4H8OOH 3.5E+12 0.0 35500.0 ! IS 253 KB R99C4H8OOH=R110C4H8OOH 6.0E+11 0.0 19800.0 ! IS 254 KB R100C7H14OOOOH=R199C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 255 KB R100C7H14OOOOH=R200C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 256 KB R100C7H14OOOOH=R201C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 257 KB R100C7H14OOOOH=R202C7H13O4H2 5.9E+09 0.0 18010.0 ! IS 258 KB R204C5H11OO=R101C5H10OOH 1.2E+12 0.0 28500.0 ! IS 259 KB R101C5H10OOH=R205C5H10OOH 4.0E+11 0.0 17300.0 ! IS 260 KB R102C7H14OOOOH=R206C7H13O4H2 1.2E+12 0.0 29500.0 ! IS 261 KB R102C7H14OOOOH=R111C7H14OOOOH 3.5E+10 0.0 25000.0 ! IS 262 KB R102C7H14OOOOH=R207C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 263 KB R102C7H14OOOOH=R208C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 264 KB R102C7H14OOOOH=R209C7H13O4H2 1.2E+10 0.0 21010.0 ! IS 265 KB R103C7H14OOH=R107C7H14OOH 5.9E+09 0.0 15400.0 ! IS 266 KB R104C7H14OOOOH=R211C7H13O4H2 1.2E+12 0.0 29500.0 ! IS 267 KB R104C7H14OOOOH=R176C7H13O4H2 6.0E+11 0.0 28500.0 ! IS 268 KB R104C7H14OOOOH=R178C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 269 KB R104C7H14OOOOH=R179C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 270 KB R104C7H14OOOOH=R180C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 271 KB R104C7H14OOOOH=R212C7H13O4H2 1.8E+10 0.0 24010.0 ! IS 272 KB R105C7H14OOOOH=R166C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 273 KB R105C7H14OOOOH=R167C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 274 KB R105C7H14OOOOH=R213C7H13O4H2 1.0E+11 0.0 25000.0 ! IS 275 KB R105C7H14OOOOH=R164C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 276 KB R105C7H14OOOOH=R214C7H13O4H2 2.0E+11 0.0 22500.0 ! IS 277 KB R105C7H14OOOOH=R163C7H13O4H2 1.0E+11 0.0 25000.0 ! IS 278 KB R106C7H14OOOOH=R196C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 279 KB R106C7H14OOOOH=R215C7H13O4H2 6.0E+11 0.0 28500.0 ! IS 280 KB R106C7H14OOOOH=R194C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 281 KB R106C7H14OOOOH=R193C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 282 KB R106C7H14OOOOH=R216C7H13O4H2 3.5E+10 0.0 19000.0 ! IS 283 KB R106C7H14OOOOH=R192C7H13O4H2 1.8E+10 0.0 24010.0 ! IS 284 KB R218C3H7OO=R108C3H6OOH 7.0E+12 0.0 35500.0 ! IS 285 KB R109C7H14OOOOH=R219C7H13O4H2 3.5E+12 0.0 35500.0 ! IS 286 KB R109C7H14OOOOH=R220C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 287 KB R109C7H14OOOOH=R221C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 288 KB R109C7H14OOOOH=R222C7H13O4H2 5.9E+09 0.0 18010.0 ! IS 289 KB R198C4H9OO=R110C4H8OOH 6.0E+11 0.0 28500.0 ! IS 290 KB R111C7H14OOOOH=R223C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 291 KB R111C7H14OOOOH=R207C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 292 KB R111C7H14OOOOH=R208C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 293 KB R111C7H14OOOOH=R209C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 294 KB R111C7H14OOOOH=R224C7H13O4H2 1.2E+10 0.0 21010.0 ! IS 295 KB R112C7H14OOH=R116C7H14OOH 1.2E+10 0.0 17400.0 ! IS 296 KB R113C7H14OOH=R116C7H14OOH 2.0E+09 0.0 20900.0 ! IS 297 KB R114C7H14OOOOH=R181C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 298 KB R114C7H14OOOOH=R227C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 299 KB R114C7H14OOOOH=R183C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 300 KB R114C7H14OOOOH=R184C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 301 KB R114C7H14OOOOH=R228C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 302 KB R114C7H14OOOOH=R229C7H13O4H2 1.8E+10 0.0 24010.0 ! IS 303 KB R115C7H14OOOOH=R171C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 304 KB R115C7H14OOOOH=R230C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 305 KB R115C7H14OOOOH=R231C7H13O4H2 1.0E+11 0.0 25000.0 ! IS 306 KB R115C7H14OOOOH=R169C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 307 KB R115C7H14OOOOH=R168C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 308 KB R115C7H14OOOOH=R232C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 309 KB R117C7H14OOOOH=R234C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 310 KB R117C7H14OOOOH=R235C7H13O4H2 6.0E+11 0.0 28500.0 ! IS 311 KB R117C7H14OOOOH=R201C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 312 KB R117C7H14OOOOH=R200C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 313 KB R117C7H14OOOOH=R199C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 314 KB R117C7H14OOOOH=R236C7H13O4H2 1.2E+10 0.0 21010.0 ! IS 315 KB R118C5H10OOH=R121C5H10OOH 6.0E+11 0.0 19800.0 ! IS 316 KB R122C5H11OO=R241C5H10OOH 2.3E+12 0.0 32500.0 ! IS 317 KB R122C5H11OO=R174C5H10OOH 4.0E+11 0.0 25500.0 ! IS 318 KB R122C5H11OO=R175C5H10OOH 1.0E+11 0.0 25000.0 ! IS 319 KB R123C5H10OOOOOH=R242C5H9OO4H2 6.0E+11 0.0 28500.0 ! IS 320 KB R123C5H10OOOOOH=R243C5H9OO4H2 4.0E+11 0.0 25500.0 ! IS 321 KB !R123C5H10OOOOOH=R244C5H9OO4H2 1.0E+11 0.0 25000.0 ! IS 322 KB R123C5H10OOOOOH=R244C5H9OO4H2 1.0E+11 0.0 23000.0 ! IS 322 KB -2kcal R124C5H10OOOOOH=R245C5H9OO4H2 2.1E+11 0.0 25000.0 ! IS 323 KB R124C5H10OOOOOH=R246C5H9OO4H2 6.9E+10 0.0 22000.0 ! IS 324 KB R249C4H9OO=R126C4H8OOH 1.2E+12 0.0 29500.0 ! IS 325 KB R127C5H10OOOOOH=R245C5H9OO4H2 1.2E+12 0.0 28500.0 ! IS 326 KB R127C5H10OOOOOH=R250C5H9OO4H2 6.9E+10 0.0 22000.0 ! IS 327 KB R130C6H12OOOOOH=R253C6H11OO4H2 6.0E+11 0.0 28500.0 ! IS 328 KB R130C6H12OOOOOH=R254C6H11OO4H2 4.0E+11 0.0 25500.0 ! IS 329 KB R130C6H12OOOOOH=R255C6H11OO4H2 6.9E+10 0.0 22000.0 ! IS 330 KB R130C6H12OOOOOH=R256C6H11OO4H2 1.8E+10 0.0 24010.0 ! IS 331 KB R131C6H12OOOOOH=R257C6H11OO4H2 3.5E+12 0.0 35500.0 ! IS 332 KB R131C6H12OOOOOH=R258C6H11OO4H2 2.1E+11 0.0 25000.0 ! IS 333 KB R131C6H12OOOOOH=R259C6H11OO4H2 6.9E+10 0.0 22000.0 ! IS 334 KB R133C6H12OOOOOH=R261C6H11OO4H2 2.3E+12 0.0 32500.0 ! IS 335 KB R133C6H12OOOOOH=R262C6H11OO4H2 3.6E+10 0.0 24010.0 ! IS 336 KB R133C6H12OOOOOH=R263C6H11OO4H2 1.2E+10 0.0 21010.0 ! IS 337 KB R134C4H8OOOH=R264C4H8OHOO 2.0E+13 0.0 24000.0 ! IS 338 KB R135C6H12OOOOOH=R265C6H11OO4H2 1.2E+12 0.0 29500.0 ! IS 339 KB R135C6H12OOOOOH=R138C6H12OOOOOH 3.5E+10 0.0 25000.0 ! IS 340 KB R135C6H12OOOOOH=R266C6H11OO4H2 5.3E+10 0.0 24010.0 ! IS 341 KB R136C6H12OOOOOH=R258C6H11OO4H2 1.2E+12 0.0 28500.0 ! IS 342 KB R136C6H12OOOOOH=R267C6H11OO4H2 3.5E+10 0.0 19000.0 ! IS 343 KB R136C6H12OOOOOH=R257C6H11OO4H2 1.8E+10 0.0 24010.0 ! IS 344 KB R138C6H12OOOOOH=R269C6H11OO4H2 2.3E+12 0.0 32500.0 ! IS 345 KB R138C6H12OOOOOH=R266C6H11OO4H2 3.1E+11 0.0 25000.0 ! IS 346 KB R139C6H12OOOOOH=R262C6H11OO4H2 1.2E+12 0.0 28500.0 ! IS 347 KB R139C6H12OOOOOH=R261C6H11OO4H2 6.9E+10 0.0 22000.0 ! IS 348 KB R139C6H12OOOOOH=R270C6H11OO4H2 1.2E+10 0.0 21010.0 ! IS 349 KB R143C3H6OOOOH=R141C3H5O4H2 6.0E+11 0.0 28500.0 ! IS 350 KB R143C3H6OOOOH=R272C3H5O4H2 1.2E+12 0.0 29500.0 ! IS 351 KB R146C4H7O4H2=R149C4H7O4H2 6.0E+11 0.0 19800.0 ! IS 352 KB R147C4H8OOOOH=R273C4H7O4H2 1.2E+12 0.0 29500.0 ! IS 353 KB R147C4H8OOOOH=R148C4H7O4H2 4.0E+11 0.0 25500.0 ! IS 354 KB R147C4H8OOOOH=R149C4H7O4H2 1.0E+11 0.0 25000.0 ! IS 355 KB R150C4H7O4H2=R152C4H7O4H2 4.0E+11 0.0 17300.0 ! IS 356 KB R153C4H8OOOOH=R150C4H7O4H2 1.0E+11 0.0 25000.0 ! IS 357 KB R153C4H8OOOOH=R151C4H7O4H2 2.3E+12 0.0 32500.0 ! IS 358 KB R153C4H8OOOOH=R274C4H7O4H2 2.0E+11 0.0 22500.0 ! IS 359 KB R156C4H8OOOOH=R275C4H7O4H2 2.3E+12 0.0 32500.0 ! IS 360 KB R156C4H8OOOOH=R276C4H7O4H2 4.0E+11 0.0 25500.0 ! IS 361 KB R156C4H8OOOOH=R277C4H7O4H2 1.0E+11 0.0 25000.0 ! IS 362 KB R157C7H13O4H2=R160C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 363 KB R157C7H13O4H2=R161C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 364 KB R157C7H13O4H2=R162C7H13O4H2 1.8E+10 0.0 19900.0 ! IS 365 KB R158C7H13O4H2=R159C7H13O4H2 2.0E+11 0.0 15300.0 ! IS 366 KB R158C7H13O4H2=R160C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 367 KB R158C7H13O4H2=R161C7H13O4H2 1.2E+10 0.0 17400.0 ! IS 368 KB R158C7H13O4H2=R162C7H13O4H2 3.1E+09 0.0 23400.0 ! IS 369 KB R159C7H13O4H2=R162C7H13O4H2 6.0E+11 0.0 19800.0 ! IS 370 KB R161C7H13O4H2=R186C7H13O4H2 2.0E+11 0.0 15300.0 ! IS 371 KB R162C7H13O4H2=R186C7H13O4H2 3.5E+10 0.0 10000.0 ! IS 372 KB R163C7H13O4H2=R165C7H13O4H2 2.0E+11 0.0 15300.0 ! IS 373 KB R163C7H13O4H2=R166C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 374 KB R163C7H13O4H2=R167C7H13O4H2 1.2E+10 0.0 17400.0 ! IS 375 KB R163C7H13O4H2=R213C7H13O4H2 3.1E+09 0.0 23400.0 ! IS 376 KB R164C7H13O4H2=R167C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 377 KB R164C7H13O4H2=R213C7H13O4H2 1.0E+11 0.0 14500.0 ! IS 378 KB R165C7H13O4H2=R213C7H13O4H2 6.0E+11 0.0 19800.0 ! IS 379 KB R166C7H13O4H2=R214C7H13O4H2 2.0E+11 0.0 15300.0 ! IS 380 KB R167C7H13O4H2=R214C7H13O4H2 3.5E+10 0.0 10000.0 ! IS 381 KB R168C7H13O4H2=R171C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 382 KB R168C7H13O4H2=R230C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 383 KB R168C7H13O4H2=R231C7H13O4H2 1.8E+10 0.0 19900.0 ! IS 384 KB R169C7H13O4H2=R230C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 385 KB R169C7H13O4H2=R231C7H13O4H2 1.0E+11 0.0 14500.0 ! IS 386 KB R170C7H13O4H2=R231C7H13O4H2 6.0E+11 0.0 19800.0 ! IS 387 KB R170C7H13O4H2=R232C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 388 KB R171C7H13O4H2=R232C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 389 KB R172C7H14OOOOH=R280C7H13O4H2 4.7E+12 0.0 32500.0 ! IS 390 KB R172C7H14OOOOH=R281C7H13O4H2 8.0E+11 0.0 25500.0 ! IS 391 KB R172C7H14OOOOH=R282C7H13O4H2 2.1E+11 0.0 25000.0 ! IS 392 KB R173C5H10OOOOH=R283C5H9O4H2 1.2E+12 0.0 29500.0 ! IS 393 KB R173C5H10OOOOH=R237C5H10OOOOH 3.5E+10 0.0 25000.0 ! IS 394 KB R173C5H10OOOOH=R284C5H9O4H2 4.0E+11 0.0 25500.0 ! IS 395 KB R173C5H10OOOOH=R285C5H9O4H2 6.9E+10 0.0 22000.0 ! IS 396 KB R173C5H10OOOOH=R286C5H9O4H2 1.8E+10 0.0 24010.0 ! IS 397 KB R175C5H10OOH=R289C5H10OOH 2.0E+11 0.0 15300.0 ! IS 398 KB R176C7H13O4H2=R178C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 399 KB R176C7H13O4H2=R179C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 400 KB R176C7H13O4H2=R180C7H13O4H2 1.2E+10 0.0 17400.0 ! IS 401 KB R176C7H13O4H2=R212C7H13O4H2 3.1E+09 0.0 23400.0 ! IS 402 KB R177C7H13O4H2=R180C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 403 KB R177C7H13O4H2=R212C7H13O4H2 1.0E+11 0.0 14500.0 ! IS 404 KB R178C7H13O4H2=R212C7H13O4H2 6.0E+11 0.0 19800.0 ! IS 405 KB R179C7H13O4H2=R211C7H13O4H2 2.0E+11 0.0 15300.0 ! IS 406 KB R180C7H13O4H2=R211C7H13O4H2 3.5E+10 0.0 10000.0 ! IS 407 KB R181C7H13O4H2=R184C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 408 KB R181C7H13O4H2=R228C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 409 KB R181C7H13O4H2=R229C7H13O4H2 1.8E+10 0.0 19900.0 ! IS 410 KB R182C7H13O4H2=R228C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 411 KB R182C7H13O4H2=R229C7H13O4H2 1.0E+11 0.0 14500.0 ! IS 412 KB R183C7H13O4H2=R229C7H13O4H2 6.0E+11 0.0 19800.0 ! IS 413 KB R183C7H13O4H2=R227C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 414 KB R184C7H13O4H2=R227C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 415 KB R185C5H10OOOOH=R291C5H9O4H2 2.3E+12 0.0 32500.0 ! IS 416 KB R185C5H10OOOOH=R292C5H9O4H2 4.0E+11 0.0 25500.0 ! IS 417 KB R185C5H10OOOOH=R293C5H9O4H2 6.9E+10 0.0 22000.0 ! IS 418 KB R185C5H10OOOOH=R294C5H9O4H2 1.8E+10 0.0 24010.0 ! IS 419 KB R187C7H13O4H2=R190C7H13O4H2 2.0E+11 0.0 15300.0 ! IS 420 KB R187C7H13O4H2=R188C7H13O4H2 1.8E+10 0.0 19900.0 ! IS 421 KB R188C7H13O4H2=R189C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 422 KB R188C7H13O4H2=R190C7H13O4H2 3.5E+10 0.0 10000.0 ! IS 423 KB R191C3H6OOOOH=R296C3H5O4H2 2.3E+12 0.0 32500.0 ! IS 424 KB R191C3H6OOOOH=R297C3H5O4H2 6.0E+11 0.0 28500.0 ! IS 425 KB R192C7H13O4H2=R194C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 426 KB R192C7H13O4H2=R195C7H13O4H2 3.5E+10 0.0 10000.0 ! IS 427 KB R192C7H13O4H2=R196C7H13O4H2 1.2E+10 0.0 17400.0 ! IS 428 KB R192C7H13O4H2=R215C7H13O4H2 3.1E+09 0.0 23400.0 ! IS 429 KB R193C7H13O4H2=R196C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 430 KB R193C7H13O4H2=R215C7H13O4H2 1.0E+11 0.0 14500.0 ! IS 431 KB R194C7H13O4H2=R215C7H13O4H2 6.0E+11 0.0 19800.0 ! IS 432 KB R195C7H13O4H2=R216C7H13O4H2 2.0E+11 0.0 15300.0 ! IS 433 KB R196C7H13O4H2=R216C7H13O4H2 3.5E+10 0.0 10000.0 ! IS 434 KB R197C7H14OOOOH=R298C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 435 KB R197C7H14OOOOH=R299C7H13O4H2 6.0E+11 0.0 28500.0 ! IS 436 KB R197C7H14OOOOH=R300C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 437 KB R197C7H14OOOOH=R301C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 438 KB R197C7H14OOOOH=R302C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 439 KB R197C7H14OOOOH=R303C7H13O4H2 1.8E+10 0.0 24010.0 ! IS 440 KB R198C4H9OO=R304C4H8OOH 2.3E+12 0.0 32500.0 ! IS 441 KB R199C7H13O4H2=R202C7H13O4H2 2.0E+11 0.0 15300.0 ! IS 442 KB R199C7H13O4H2=R234C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 443 KB R199C7H13O4H2=R235C7H13O4H2 1.8E+10 0.0 19900.0 ! IS 444 KB R200C7H13O4H2=R234C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 445 KB R200C7H13O4H2=R235C7H13O4H2 1.0E+11 0.0 14500.0 ! IS 446 KB R201C7H13O4H2=R235C7H13O4H2 6.0E+11 0.0 19800.0 ! IS 447 KB R201C7H13O4H2=R236C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 448 KB R202C7H13O4H2=R236C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 449 KB R203C5H10OOOOH=R306C5H9O4H2 2.3E+12 0.0 32500.0 ! IS 450 KB R203C5H10OOOOH=R307C5H9O4H2 2.0E+11 0.0 22500.0 ! IS 451 KB R203C5H10OOOOH=R238C5H10OOOOH 5.9E+09 0.0 24010.0 ! IS 452 KB R203C5H10OOOOH=R308C5H9O4H2 6.9E+10 0.0 22000.0 ! IS 453 KB R203C5H10OOOOH=R309C5H9O4H2 1.8E+10 0.0 24010.0 ! IS 454 KB R204C5H11OO=R205C5H10OOH 4.7E+12 0.0 32500.0 ! IS 455 KB R206C7H13O4H2=R209C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 456 KB R206C7H13O4H2=R224C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 457 KB R206C7H13O4H2=R312C7H13O4H2 1.8E+10 0.0 19900.0 ! IS 458 KB R207C7H13O4H2=R224C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 459 KB R207C7H13O4H2=R312C7H13O4H2 1.0E+11 0.0 14500.0 ! IS 460 KB R208C7H13O4H2=R312C7H13O4H2 6.0E+11 0.0 19800.0 ! IS 461 KB R208C7H13O4H2=R223C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 462 KB R209C7H13O4H2=R223C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 463 KB R210C7H14OOOOH=R313C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 464 KB R210C7H14OOOOH=R314C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 465 KB R210C7H14OOOOH=R315C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 466 KB R210C7H14OOOOH=R316C7H13O4H2 1.2E+10 0.0 21010.0 ! IS 467 KB R211C7H13O4H2=R212C7H13O4H2 1.8E+10 0.0 19900.0 ! IS 468 KB R213C7H13O4H2=R214C7H13O4H2 5.9E+09 0.0 15400.0 ! IS 469 KB R215C7H13O4H2=R216C7H13O4H2 5.9E+09 0.0 15400.0 ! IS 470 KB R217C7H14OOOOH=R320C7H13O4H2 3.5E+12 0.0 35500.0 ! IS 471 KB R217C7H14OOOOH=R321C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 472 KB R217C7H14OOOOH=R322C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 473 KB R217C7H14OOOOH=R323C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 474 KB R217C7H14OOOOH=R324C7H13O4H2 1.2E+10 0.0 21010.0 ! IS 475 KB R219C7H13O4H2=R221C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 476 KB R219C7H13O4H2=R220C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 477 KB R219C7H13O4H2=R222C7H13O4H2 5.9E+09 0.0 15400.0 ! IS 478 KB R220C7H13O4H2=R222C7H13O4H2 2.0E+11 0.0 15300.0 ! IS 479 KB R223C7H13O4H2=R224C7H13O4H2 1.2E+10 0.0 17400.0 ! IS 480 KB R223C7H13O4H2=R312C7H13O4H2 3.1E+09 0.0 23400.0 ! IS 481 KB R225C7H14OOOOH=R326C7H13O4H2 3.5E+12 0.0 35500.0 ! IS 482 KB R225C7H14OOOOH=R316C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 483 KB R225C7H14OOOOH=R315C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 484 KB R225C7H14OOOOH=R314C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 485 KB R225C7H14OOOOH=R313C7H13O4H2 1.2E+10 0.0 21010.0 ! IS 486 KB R226C7H14OOOOH=R327C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 487 KB R226C7H14OOOOH=R328C7H13O4H2 1.2E+10 0.0 21010.0 ! IS 488 KB R226C7H14OOOOH=R329C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 489 KB R227C7H13O4H2=R228C7H13O4H2 1.2E+10 0.0 17400.0 ! IS 490 KB R227C7H13O4H2=R229C7H13O4H2 3.1E+09 0.0 23400.0 ! IS 491 KB R230C7H13O4H2=R232C7H13O4H2 1.2E+10 0.0 17400.0 ! IS 492 KB R231C7H13O4H2=R232C7H13O4H2 2.0E+09 0.0 20900.0 ! IS 493 KB R233C7H14OOOOH=R331C7H13O4H2 2.3E+12 0.0 32500.0 ! IS 494 KB R233C7H14OOOOH=R332C7H13O4H2 4.0E+11 0.0 25500.0 ! IS 495 KB R233C7H14OOOOH=R333C7H13O4H2 6.9E+10 0.0 22000.0 ! IS 496 KB R233C7H14OOOOH=R334C7H13O4H2 1.2E+10 0.0 21010.0 ! IS 497 KB R234C7H13O4H2=R236C7H13O4H2 1.2E+10 0.0 17400.0 ! IS 498 KB R235C7H13O4H2=R236C7H13O4H2 2.0E+09 0.0 20900.0 ! IS 499 KB R237C5H10OOOOH=R278C5H9O4H2 2.3E+12 0.0 32500.0 ! IS 500 KB R237C5H10OOOOH=R284C5H9O4H2 2.3E+12 0.0 32500.0 ! IS 501 KB R237C5H10OOOOH=R285C5H9O4H2 4.0E+11 0.0 25500.0 ! IS 502 KB R237C5H10OOOOH=R286C5H9O4H2 1.0E+11 0.0 25000.0 ! IS 503 KB R238C5H10OOOOH=R308C5H9O4H2 2.3E+12 0.0 32500.0 ! IS 504 KB R238C5H10OOOOH=R309C5H9O4H2 6.0E+11 0.0 28500.0 ! IS 505 KB R238C5H10OOOOH=R306C5H9O4H2 2.3E+12 0.0 32500.0 ! IS 506 KB R238C5H10OOOOH=R295C5H9O4H2 4.0E+11 0.0 25500.0 ! IS 507 KB R239C5H10OOOOH=R330C5H9O4H2 3.5E+12 0.0 35500.0 ! IS 508 KB R239C5H10OOOOH=R336C5H9O4H2 2.3E+12 0.0 32500.0 ! IS 509 KB R239C5H10OOOOH=R337C5H9O4H2 4.0E+11 0.0 25500.0 ! IS 510 KB R239C5H10OOOOH=R319C5H9O4H2 6.9E+10 0.0 22000.0 ! IS 511 KB R240C5H10OOOOH=R338C5H9O4H2 6.9E+10 0.0 22000.0 ! IS 512 KB R240C5H10OOOOH=R339C5H9O4H2 4.0E+11 0.0 25500.0 ! IS 513 KB R240C5H10OOOOH=R335C5H9O4H2 1.2E+10 0.0 21010.0 ! IS 514 KB R242C5H9OO4H2=R244C5H9OO4H2 6.0E+11 0.0 19800.0 ! IS 515 KB R243C5H9OO4H2=R244C5H9OO4H2 6.0E+11 0.0 19800.0 ! IS 516 KB R245C5H9OO4H2=R250C5H9OO4H2 4.0E+11 0.0 17300.0 ! IS 517 KB R246C5H9OO4H2=R250C5H9OO4H2 4.0E+11 0.0 17300.0 ! IS 518 KB R247C5H10OOOOOH=R342C5H9OO4H2 1.2E+12 0.0 28500.0 ! IS 519 KB R247C5H10OOOOOH=R343C5H9OO4H2 1.0E+11 0.0 25000.0 ! IS 520 KB R248C4H8OOOOH=R344C4H7O4H2 7.0E+12 0.0 35500.0 ! IS 521 KB R248C4H8OOOOH=R345C4H7O4H2 2.3E+12 0.0 32500.0 ! IS 522 KB R248C4H8OOOOH=R252C4H8OOOOH 3.5E+10 0.0 25000.0 ! IS 523 KB R249C4H9OO=R346C4H8OOH 1.2E+12 0.0 28500.0 ! IS 524 KB R251C5H10OOOOOH=R348C5H9OO4H2 3.1E+11 0.0 25000.0 ! IS 525 KB R252C4H8OOOOH=R344C4H7O4H2 1.2E+12 0.0 28500.0 ! IS 526 KB R253C6H11OO4H2=R255C6H11OO4H2 4.0E+11 0.0 17300.0 ! IS 527 KB R253C6H11OO4H2=R256C6H11OO4H2 1.0E+11 0.0 14500.0 ! IS 528 KB R254C6H11OO4H2=R255C6H11OO4H2 4.0E+11 0.0 17300.0 ! IS 529 KB R254C6H11OO4H2=R256C6H11OO4H2 1.0E+11 0.0 14500.0 ! IS 530 KB R257C6H11OO4H2=R258C6H11OO4H2 2.1E+11 0.0 14500.0 ! IS 531 KB R257C6H11OO4H2=R259C6H11OO4H2 6.9E+10 0.0 12000.0 ! IS 532 KB R258C6H11OO4H2=R267C6H11OO4H2 2.0E+11 0.0 15300.0 ! IS 533 KB R259C6H11OO4H2=R267C6H11OO4H2 2.0E+11 0.0 15300.0 ! IS 534 KB R260C6H12OOOOOH=R350C6H11OO4H2 1.2E+12 0.0 28500.0 ! IS 535 KB R260C6H12OOOOOH=R351C6H11OO4H2 6.9E+10 0.0 22000.0 ! IS 536 KB R260C6H12OOOOOH=R352C6H11OO4H2 1.8E+10 0.0 24010.0 ! IS 537 KB R261C6H11OO4H2=R262C6H11OO4H2 1.2E+12 0.0 19800.0 ! IS 538 KB R261C6H11OO4H2=R263C6H11OO4H2 4.0E+11 0.0 17300.0 ! IS 539 KB R262C6H11OO4H2=R270C6H11OO4H2 6.9E+10 0.0 12000.0 ! IS 540 KB R263C6H11OO4H2=R270C6H11OO4H2 6.9E+10 0.0 12000.0 ! IS 541 KB R264C4H8OHOO=R353C4H7OHOOH 1.2E+12 0.0 28500.0 ! IS 542 KB R265C6H11OO4H2=R266C6H11OO4H2 1.8E+12 0.0 19800.0 ! IS 543 KB R266C6H11OO4H2=R269C6H11OO4H2 6.9E+10 0.0 12000.0 ! IS 544 KB R268C6H12OOOOOH=R355C6H11OO4H2 3.5E+12 0.0 35500.0 ! IS 545 KB R268C6H12OOOOOH=R356C6H11OO4H2 3.1E+11 0.0 25000.0 ! IS 546 KB R271C6H12OOOOOH=R357C6H11OO4H2 2.3E+12 0.0 32500.0 ! IS 547 KB R271C6H12OOOOOH=R358C6H11OO4H2 5.3E+10 0.0 24010.0 ! IS 548 KB R277C4H7O4H2=R359C4H7O4H2 2.0E+11 0.0 15300.0 ! IS 549 KB R278C5H9O4H2=R285C5H9O4H2 4.0E+11 0.0 17300.0 ! IS 550 KB R278C5H9O4H2=R286C5H9O4H2 1.0E+11 0.0 14500.0 ! IS 551 KB R311C5H10OOOOH=R279C5H9O4H2 3.5E+12 0.0 35500.0 ! IS 552 KB R340C5H10OOOOH=R279C5H9O4H2 6.0E+11 0.0 28500.0 ! IS 553 KB R279C5H9O4H2=R360C5H9O4H2 4.0E+11 0.0 17300.0 ! IS 554 KB R279C5H9O4H2=R317C5H9O4H2 1.0E+11 0.0 14500.0 ! IS 555 KB R280C7H13O4H2=R281C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 556 KB R280C7H13O4H2=R282C7H13O4H2 1.0E+11 0.0 14500.0 ! IS 557 KB R281C7H13O4H2=R282C7H13O4H2 1.8E+10 0.0 19900.0 ! IS 558 KB R283C5H9O4H2=R286C5H9O4H2 6.0E+11 0.0 19800.0 ! IS 559 KB R287C5H10OOOOH=R318C5H9O4H2 1.0E+11 0.0 25000.0 ! IS 560 KB R287C5H10OOOOH=R362C5H9O4H2 2.3E+12 0.0 32500.0 ! IS 561 KB R287C5H10OOOOH=R363C5H9O4H2 2.0E+11 0.0 22500.0 ! IS 562 KB R288C5H10OOOOH=R337C5H9O4H2 2.3E+12 0.0 32500.0 ! IS 563 KB R288C5H10OOOOH=R336C5H9O4H2 4.0E+11 0.0 25500.0 ! IS 564 KB R288C5H10OOOOH=R364C5H9O4H2 3.5E+10 0.0 19000.0 ! IS 565 KB R288C5H10OOOOH=R330C5H9O4H2 1.8E+10 0.0 24010.0 ! IS 566 KB R366C4H8OOOOH=R290C4H7O4H2 6.0E+11 0.0 28500.0 ! IS 567 KB R291C5H9O4H2=R294C5H9O4H2 6.0E+11 0.0 19800.0 ! IS 568 KB R293C5H9O4H2=R367C5H9O4H2 2.0E+11 0.0 15300.0 ! IS 569 KB R294C5H9O4H2=R367C5H9O4H2 3.5E+10 0.0 10000.0 ! IS 570 KB R295C5H9O4H2=R308C5H9O4H2 4.0E+11 0.0 17300.0 ! IS 571 KB R295C5H9O4H2=R309C5H9O4H2 1.0E+11 0.0 14500.0 ! IS 572 KB R298C7H13O4H2=R301C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 573 KB R298C7H13O4H2=R302C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 574 KB R298C7H13O4H2=R303C7H13O4H2 1.8E+10 0.0 19900.0 ! IS 575 KB R299C7H13O4H2=R300C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 576 KB R299C7H13O4H2=R301C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 577 KB R299C7H13O4H2=R302C7H13O4H2 1.2E+10 0.0 17400.0 ! IS 578 KB R299C7H13O4H2=R303C7H13O4H2 3.1E+09 0.0 23400.0 ! IS 579 KB R300C7H13O4H2=R303C7H13O4H2 6.0E+11 0.0 19800.0 ! IS 580 KB R306C5H9O4H2=R309C5H9O4H2 6.0E+11 0.0 19800.0 ! IS 581 KB R311C5H10OOOOH=R371C5H9O4H2 1.2E+12 0.0 29500.0 ! IS 582 KB R311C5H10OOOOH=R340C5H10OOOOH 3.5E+10 0.0 25000.0 ! IS 583 KB R311C5H10OOOOH=R360C5H9O4H2 4.0E+11 0.0 25500.0 ! IS 584 KB R311C5H10OOOOH=R317C5H9O4H2 1.0E+11 0.0 25000.0 ! IS 585 KB R313C7H13O4H2=R316C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 586 KB R313C7H13O4H2=R372C7H13O4H2 3.5E+10 0.0 10000.0 ! IS 587 KB R313C7H13O4H2=R326C7H13O4H2 1.8E+10 0.0 19900.0 ! IS 588 KB R314C7H13O4H2=R372C7H13O4H2 2.0E+11 0.0 15300.0 ! IS 589 KB R314C7H13O4H2=R326C7H13O4H2 1.0E+11 0.0 14500.0 ! IS 590 KB R315C7H13O4H2=R326C7H13O4H2 6.0E+11 0.0 19800.0 ! IS 591 KB R315C7H13O4H2=R373C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 592 KB R316C7H13O4H2=R373C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 593 KB R340C5H10OOOOH=R317C5H9O4H2 6.0E+11 0.0 28500.0 ! IS 594 KB R317C5H9O4H2=R374C5H9O4H2 2.0E+11 0.0 15300.0 ! IS 595 KB R318C5H9O4H2=R363C5H9O4H2 2.0E+11 0.0 15300.0 ! IS 596 KB R319C5H9O4H2=R364C5H9O4H2 2.0E+11 0.0 15300.0 ! IS 597 KB R319C5H9O4H2=R330C5H9O4H2 1.0E+11 0.0 14500.0 ! IS 598 KB R320C7H13O4H2=R322C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 599 KB R320C7H13O4H2=R323C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 600 KB R320C7H13O4H2=R324C7H13O4H2 1.2E+10 0.0 17400.0 ! IS 601 KB R320C7H13O4H2=R375C7H13O4H2 3.1E+09 0.0 23400.0 ! IS 602 KB R321C7H13O4H2=R324C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 603 KB R321C7H13O4H2=R375C7H13O4H2 1.0E+11 0.0 14500.0 ! IS 604 KB R322C7H13O4H2=R375C7H13O4H2 6.0E+11 0.0 19800.0 ! IS 605 KB R326C7H13O4H2=R373C7H13O4H2 2.0E+09 0.0 20900.0 ! IS 606 KB R327C7H13O4H2=R328C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 607 KB R327C7H13O4H2=R378C7H13O4H2 1.2E+10 0.0 17400.0 ! IS 608 KB R328C7H13O4H2=R378C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 609 KB R329C7H13O4H2=R378C7H13O4H2 8.0E+11 0.0 17300.0 ! IS 610 KB R330C5H9O4H2=R337C5H9O4H2 4.0E+11 0.0 17300.0 ! IS 611 KB R331C7H13O4H2=R334C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 612 KB R331C7H13O4H2=R379C7H13O4H2 6.9E+10 0.0 12000.0 ! IS 613 KB R331C7H13O4H2=R380C7H13O4H2 1.8E+10 0.0 19900.0 ! IS 614 KB R332C7H13O4H2=R379C7H13O4H2 4.0E+11 0.0 17300.0 ! IS 615 KB R332C7H13O4H2=R380C7H13O4H2 1.0E+11 0.0 14500.0 ! IS 616 KB R333C7H13O4H2=R380C7H13O4H2 6.0E+11 0.0 19800.0 ! IS 617 KB R333C7H13O4H2=R381C7H13O4H2 2.0E+11 0.0 15300.0 ! IS 618 KB R334C7H13O4H2=R381C7H13O4H2 3.5E+10 0.0 10000.0 ! IS 619 KB R335C5H9O4H2=R338C5H9O4H2 4.0E+11 0.0 17300.0 ! IS 620 KB R340C5H10OOOOH=R360C5H9O4H2 2.3E+12 0.0 32500.0 ! IS 621 KB R340C5H10OOOOH=R374C5H9O4H2 1.2E+12 0.0 29500.0 ! IS 622 KB R382C4H8OOOOH=R341C4H7O4H2 1.2E+12 0.0 29500.0 ! IS 623 KB R342C5H9OO4H2=R343C5H9OO4H2 6.0E+11 0.0 19800.0 ! IS 624 KB R343C5H9OO4H2=R383C5H9OO4H2 2.0E+11 0.0 15300.0 ! IS 625 KB R348C5H9OO4H2=R385C5H9OO4H2 2.0E+11 0.0 15300.0 ! IS 626 KB R349C4H7OO4H2=R386C4H7OHOOOOH 2.0E+13 0.0 24000.0 ! IS 627 KB R350C6H11OO4H2=R351C6H11OO4H2 4.0E+11 0.0 17300.0 ! IS 628 KB R350C6H11OO4H2=R352C6H11OO4H2 1.0E+11 0.0 14500.0 ! IS 629 KB R351C6H11OO4H2=R387C6H11OO4H2 2.0E+11 0.0 15300.0 ! IS 630 KB R352C6H11OO4H2=R387C6H11OO4H2 3.5E+10 0.0 10000.0 ! IS 631 KB R355C6H11OO4H2=R356C6H11OO4H2 3.1E+11 0.0 14500.0 ! IS 632 KB R357C6H11OO4H2=R358C6H11OO4H2 1.8E+12 0.0 19800.0 ! IS 633 KB R358C6H11OO4H2=R389C6H11OO4H2 3.5E+10 0.0 10000.0 ! IS 634 KB R365C5H10OOOOH=R361C5H9O4H2 3.5E+12 0.0 35500.0 ! IS 635 KB R361C5H9O4H2=R390C5H9O4H2 4.0E+11 0.0 17300.0 ! IS 636 KB R361C5H9O4H2=R391C5H9O4H2 1.0E+11 0.0 14500.0 ! IS 637 KB R365C5H10OOOOH=R392C5H9O4H2 2.3E+12 0.0 32500.0 ! IS 638 KB R365C5H10OOOOH=R390C5H9O4H2 4.0E+11 0.0 25500.0 ! IS 639 KB R365C5H10OOOOH=R391C5H9O4H2 1.0E+11 0.0 25000.0 ! IS 640 KB R366C4H8OOOOH=R393C4H7O4H2 1.2E+12 0.0 29500.0 ! IS 641 KB R394C4H8OOOOH=R369C4H7O4H2 3.5E+12 0.0 35500.0 ! IS 642 KB R369C4H7O4H2=R377C4H7O4H2 6.0E+11 0.0 19800.0 ! IS 643 KB R395C5H10OOOOH=R370C5H9O4H2 1.2E+12 0.0 28500.0 ! IS 644 KB R370C5H9O4H2=R396C5H9O4H2 4.0E+11 0.0 17300.0 ! IS 645 KB R372C7H13O4H2=R373C7H13O4H2 1.2E+10 0.0 17400.0 ! IS 646 KB R397C3H6OOOOH=R376C3H5O4H2 7.0E+12 0.0 35500.0 ! IS 647 KB R394C4H8OOOOH=R377C4H7O4H2 6.0E+11 0.0 28500.0 ! IS 648 KB R379C7H13O4H2=R381C7H13O4H2 5.9E+09 0.0 15400.0 ! IS 649 KB R380C7H13O4H2=R381C7H13O4H2 1.0E+09 0.0 18900.0 ! IS 650 KB R382C4H8OOOOH=R398C4H7O4H2 6.0E+11 0.0 28500.0 ! IS 651 KB R382C4H8OOOOH=R399C4H7O4H2 4.0E+11 0.0 25500.0 ! IS 652 KB R400C4H8OOOOH=R384C4H7O4H2 1.2E+12 0.0 29500.0 ! IS 653 KB R386C4H7OHOOOOH=R401C4H6OHO4H2 6.0E+11 0.0 28500.0 ! IS 654 KB R386C4H7OHOOOOH=R402C4H6OHO4H2 4.0E+11 0.0 25500.0 ! IS 655 KB R388C4H7OO4H2=R403C4H7OHOOOOH 2.0E+13 0.0 24000.0 ! IS 656 KB R394C4H8OOOOH=R404C4H7O4H2 2.3E+12 0.0 32500.0 ! IS 657 KB R395C5H10OOOOH=R396C5H9O4H2 4.7E+12 0.0 32500.0 ! IS 658 KB R400C4H8OOOOH=R408C4H7O4H2 1.2E+12 0.0 28500.0 ! IS 659 KB R403C4H7OHOOOOH=R410C4H6OHO4H2 1.2E+12 0.0 28500.0 ! IS 660 KB ! beta-scissions : R19C3H7=>R4CH3+C2H4Z 2.0E+13 0.0 31000.0 ! DE 661 CN R20C4H9=>R11C2H5+C2H4Z 2.0E+13 0.0 28700.0 ! DE 662 CW R21C7H15=>R11C2H5+C5H10Z 4.0E+13 0.0 28700.0 ! DE 663 CW R22C7H15=>R19C3H7+C4H8Y 2.0E+13 0.0 28700.0 ! DE 664 CW R22C7H15=>R4CH3+C6H12Z 2.0E+13 0.0 31000.0 ! DE 665 CN R23C7H15=>R20C4H9+C3H6Y 2.0E+13 0.0 28700.0 ! DE 666 CW R24C7H15=>R36C5H11+C2H4Z 2.0E+13 0.0 28700.0 ! DE 667 CW R25C5H11O=>R7CH3O+C4H8Y 2.0E+13 0.0 26000.0 ! DE 668c R25C5H11O=>R4CH3+C4H8OY 4.0E+13 0.0 31000.0 ! DE 669 CN R26C5H11O=>R39C4H9+HCHO 2.0E+13 0.0 24000.0 ! DE 670 CWc R27C6H13O=>R15C2H5O+C4H8Y 2.0E+13 0.0 24000.0 ! DE 671 R27C6H13O=>R4CH3+C5H10OY 4.0E+13 0.0 31000.0 ! DE 672 CN R28C6H13O=>R39C4H9+CH3CHO 2.0E+13 0.0 24000.0 ! DE 673 CWc R29C6H13O=>R43C4H9O+C2H4Z 2.0E+13 0.0 26000.0 ! DE 674c R36C5H11=>R19C3H7+C2H4Z 2.0E+13 0.0 28700.0 ! DE 675 CW R43C4H9O=>R4CH3+C2H6CO 4.0E+13 0.0 15300.0 ! DE 676 R44C3H6OOH=>R3O2H+C3H6Y 8.5E+12 0.0 26000.0 ! DE 677 CR R46C4H8OOH=>R3O2H+C4H8Y 8.5E+12 0.0 26000.0 ! DE 678 CR R46C4H8OOH=>R4CH3+C3H5OOHY 2.0E+13 0.0 31000.0 ! DE 679 CN R48C4H8OOH=>R16C2H4O2H+C2H4Z 2.0E+13 0.0 28700.0 ! DE 680 CW R49C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+13 0.0 31000.0 ! DE 681 CN R49C7H14OOH=>R3O2H+C7H14Z 8.5E+12 0.0 26000.0 ! DE 682 CR R49C7H14OOH=>R19C3H7+C4H7OOHY 2.0E+13 0.0 28700.0 ! DE 683 CW R50C7H14OOH=>R85C4H8OOH+C3H6Y 2.0E+13 0.0 28700.0 ! DE 684 CW R51C7H14OOH=>R90C5H10OOH+C2H4Z 2.0E+13 0.0 28700.0 ! DE 685 CW R52C7H14OOH=>R20C4H9+C3H5OOHY 2.0E+13 0.0 28700.0 ! DE 686 CW R52C7H14OOH=>R3O2H+C7H14Z 8.5E+12 0.0 26000.0 ! DE 687 CR R53C7H14OOH=>R93C5H10OOH+C2H4Z 2.0E+13 0.0 28700.0 ! DE 688 CW R54C7H14OOH=>R3O2H+C7H14Z 8.5E+12 0.0 26000.0 ! DE 689 CR R54C7H14OOH=>R11C2H5+C5H9OOHZ 2.0E+13 0.0 28700.0 ! DE 690 CW DUPLICATE R54C7H14OOH=>R11C2H5+C5H9OOHZ 2.0E+13 0.0 28700.0 ! DE 691 CW DUPLICATE R55C7H14OOH=>R96C3H6OOH+C4H8Y 2.0E+13 0.0 28700.0 ! DE 692 CW R55C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+13 0.0 31000.0 ! DE 693 CN R56C7H14OOH=>R99C4H8OOH+C3H6Y 2.0E+13 0.0 28700.0 ! DE 694 CW R57C7H14OOH=>R101C5H10OOH+C2H4Z 2.0E+13 0.0 28700.0 ! DE 695 CW R58C7H14OOH=>R3O2H+C7H14Z 8.5E+12 0.0 26000.0 ! DE 696 CR R59C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+13 0.0 31000.0 ! DE 697 CN R59C7H14OOH=>R3O2H+C7H14Z 8.5E+12 0.0 26000.0 ! DE 698 CR R59C7H14OOH=>R19C3H7+C4H7OOHY 2.0E+13 0.0 28700.0 ! DE 699 CW R60C7H14OOH=>R11C2H5+C5H9OOHZ 2.0E+13 0.0 28700.0 ! DE 700 CW R61C7H14OOH=>R108C3H6OOH+C4H8Y 2.0E+13 0.0 28700.0 ! DE 701 CW R61C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+13 0.0 31000.0 ! DE 702 CN R62C7H14OOH=>R110C4H8OOH+C3H6Y 2.0E+13 0.0 28700.0 ! DE 703 CW R63C7H14OOH=>R20C4H9+C3H5OOHY 2.0E+13 0.0 28700.0 ! DE 704 CW R63C7H14OOH=>R3O2H+C7H14Z 8.5E+12 0.0 26000.0 ! DE 705 CR R64C7H14OOH=>R19C3H7+C4H7OOHY 2.0E+13 0.0 28700.0 ! DE 706 CW R65C7H14OOH=>R16C2H4O2H+C5H10Z 2.0E+13 0.0 28700.0 ! DE 707 CW R65C7H14OOH=>R11C2H5+C5H9OOHZ 2.0E+13 0.0 28700.0 ! DE 708 CW R66C7H14OOH=>R45C3H6OOH+C4H8Y 2.0E+13 0.0 28700.0 ! DE 709 CW R66C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+13 0.0 31000.0 ! DE 710 CN R68C5H11=>R11C2H5+C3H6Y 2.0E+13 0.0 28700.0 ! DE 711 CW R69C5H10OOOH=>R7CH3O+C4H7OOHY 2.0E+13 0.0 26000.0 ! DE 712 c R69C5H10OOOH=>R4CH3+C4H7OOOHY 2.0E+13 0.0 31000.0 ! DE 713 CN R70C5H10OOOH=>R126C4H8OOH+HCHO 2.0E+13 0.0 24000.0 ! DE 714 CWc R71C5H10OOOH=>R4CH3+C4H7OOOHY 4.0E+13 0.0 31000.0 ! DE 715 CN R73C6H12OOOH=>R15C2H5O+C4H7OOHY 2.0E+13 0.0 26000.0 ! DE 716c R73C6H12OOOH=>R4CH3+C5H9OOOHY 2.0E+13 0.0 31000.0 ! DE 717 CN R74C6H12OOOH=>R126C4H8OOH+CH3CHO 2.0E+13 0.0 24000.0 ! DE 718 CWc R75C6H12OOOH=>R134C4H8OOOH+C2H4Z 4.0E+13 0.0 15300.0 ! DE 719 R76C6H12OOOH=>R3O2H+C6H12OZ 8.5E+12 0.0 26000.0 ! DE 720 CR R77C6H12OOOH=>R4CH3+C5H9OOOHY 4.0E+13 0.0 31000.0 ! DE 721 CN R78C6H12OOOH=>R3O2H+C6H12OZ 8.5E+12 0.0 26000.0 ! DE 722 CR R79C6H12OOOH=>R4CH3+C5H9OOOHY 4.0E+13 0.0 31000.0 ! DE 723 CN R85C4H8OOH=>R2OH+C3H7CHO 1.0E+09 0.0 7500.0 ! DE 724 CW R89C7H14OOH=>R11C2H5+C5H9OOHZ 4.0E+13 0.0 28700.0 ! DE 725 CW R89C7H14OOH=>R2OH+C6H14CO 2.0E+09 0.0 7500.0 ! DE 726 CW R90C5H10OOH=>R3O2H+C5H10Z 8.5E+12 0.0 26000.0 ! DE 727 CR R93C5H10OOH=>R2OH+C4H9CHO 1.0E+09 0.0 7500.0 ! DE 728 CW R96C3H6OOH=>R2OH+C2H5CHO 1.0E+09 0.0 7500.0 ! DE 729 CW R98C7H14OOH=>R4CH3+C6H11OOHZ 2.0E+13 0.0 31000.0 ! DE 730 CN R98C7H14OOH=>R19C3H7+C4H7OOHY 2.0E+13 0.0 28700.0 ! DE 731 CW R98C7H14OOH=>R2OH+C6H14CO 1.0E+09 0.0 7500.0 ! DE 732 CW R99C4H8OOH=>R3O2H+C4H8Y 8.5E+12 0.0 26000.0 ! DE 733 CR R101C5H10OOH=>R96C3H6OOH+C2H4Z 2.0E+13 0.0 28700.0 ! DE 734 CW R103C7H14OOH=>R175C5H10OOH+C2H4Z 2.0E+13 0.0 28700.0 ! DE 735 CW R107C7H14OOH=>R20C4H9+C3H5OOHY 2.0E+13 0.0 28700.0 ! DE 736 CW R107C7H14OOH=>R2OH+C6H14CO 1.0E+09 0.0 7500.0 ! DE 737 CW R108C3H6OOH=>R3O2H+C3H6Y 8.5E+12 0.0 26000.0 ! DE 738 CR R112C7H14OOH=>R48C4H8OOH+C3H6Y 2.0E+13 0.0 28700.0 ! DE 739 CW R113C7H14OOH=>R121C5H10OOH+C2H4Z 2.0E+13 0.0 28700.0 ! DE 740 CW R116C7H14OOH=>R2OH+C6H13CHO 1.0E+09 0.0 7500.0 ! DE 741 CW R118C5H10OOH=>R3O2H+C5H10Z 8.5E+12 0.0 26000.0 ! DE 742 CR R118C5H10OOH=>R11C2H5+C3H5OOHY 2.0E+13 0.0 28700.0 ! DE 743 CW R119C5H10OOH=>R4CH3+C4H7OOHY 2.0E+13 0.0 31000.0 ! DE 744 CN R120C5H10OOH=>R16C2H4O2H+C3H6Y 2.0E+13 0.0 28700.0 ! DE 745 CW R121C5H10OOH=>R45C3H6OOH+C2H4Z 2.0E+13 0.0 28700.0 ! DE 746 CW R125C5H10OOOH=>R7CH3O+C4H7OOHY 2.0E+13 0.0 26000.0 ! DE 747 R125C5H10OOOH=>R4CH3+C4H7OOOHY 4.0E+13 0.0 31000.0 ! DE 748 CN R125C5H10OOOH=>R2OH+C4H9OCHO 1.0E+09 0.0 7500.0 ! DE 749 CW R126C4H8OOH=>R3O2H+C4H8Y 8.5E+12 0.0 26000.0 ! DE 750 CR R128C5H10OOOH=>R2OH+C4H9OCHO 1.0E+09 0.0 7500.0 ! DE 751 CW R129C4H8OOH=>R3O2H+C4H8Y 8.5E+12 0.0 26000.0 ! DE 752 CR R129C4H8OOH=>R4CH3+C3H5OOHY 4.0E+13 0.0 31000.0 ! DE 753 CN R132C6H12OOOH=>R15C2H5O+C4H7OOHY 2.0E+13 0.0 26000.0 ! DE 754 R132C6H12OOOH=>R4CH3+C5H9OOOHY 4.0E+13 0.0 31000.0 ! DE 755 CN R132C6H12OOOH=>R2OH+C5H11OCHO 1.0E+09 0.0 7500.0 ! DE 756 CW R134C4H8OOOH=>R4CH3+C2H5COOOH 4.0E+13 0.0 15300.0 ! DE 757 R137C6H12OOOH=>R39C4H9+CH3COO2H 2.0E+13 0.0 28700.0 ! DE 758 CW R137C6H12OOOH=>R2OH+C5H12OCO 1.0E+09 0.0 7500.0 ! DE 759 CW R140C6H12OOOH=>R2OH+C5H11OCHO 1.0E+09 0.0 7500.0 ! DE 760 CW R142C3H5O4H2=>R2OH+C2H4CHOOOH 1.0E+09 0.0 7500.0 ! DE 761 CW R145C3H5O4H2=>R2OH+C2H4CHOOOH 1.0E+09 0.0 7500.0 ! DE 762 CW R146C4H7O4H2=>R2OH+C3H6CHOOOH 1.0E+09 0.0 7500.0 ! DE 763 CW R152C4H7O4H2=>R2OH+C3H6CHOOOH 1.0E+09 0.0 7500.0 ! DE 764 CW R155C4H7O4H2=>R2OH+C3H6CHOOOH 1.0E+09 0.0 7500.0 ! DE 765 CW R158C7H13O4H2=>R278C5H9O4H2+C2H4Z 2.0E+13 0.0 28700.0 ! DE 766 CW R159C7H13O4H2=>R2OH+C6H13COOOH 1.0E+09 0.0 7500.0 ! DE 767 CW R162C7H13O4H2=>R279C5H9O4H2+C2H4Z 2.0E+13 0.0 28700.0 ! DE 768 CW R165C7H13O4H2=>R2OH+C6H13COOOH 1.0E+09 0.0 7500.0 ! DE 769 CW R170C7H13O4H2=>R2OH+C6H13COOOH 1.0E+09 0.0 7500.0 ! DE 770 CW R175C5H10OOH=>R108C3H6OOH+C2H4Z 2.0E+13 0.0 28700.0 ! DE 771 CW R177C7H13O4H2=>R2OH+C6H13COOOH 1.0E+09 0.0 7500.0 ! DE 772 CW R180C7H13O4H2=>R290C4H7O4H2+C3H6Y 2.0E+13 0.0 28700.0 ! DE 773 CW R182C7H13O4H2=>R2OH+C6H13COOOH 1.0E+09 0.0 7500.0 ! DE 774 CW R186C7H13O4H2=>R2OH+C6H13COOOH 1.0E+09 0.0 7500.0 ! DE 775 CW R188C7H13O4H2=>R295C5H9O4H2+C2H4Z 2.0E+13 0.0 28700.0 ! DE 776 CW R190C7H13O4H2=>R2OH+C6H13COOOH 1.0E+09 0.0 7500.0 ! DE 777 CW R195C7H13O4H2=>R2OH+C6H13COOOH 1.0E+09 0.0 7500.0 ! DE 778 CW R202C7H13O4H2=>R2OH+C6H13COOOH 1.0E+09 0.0 7500.0 ! DE 779 CW R205C5H10OOH=>R3O2H+C5H10Z 8.5E+12 0.0 26000.0 ! DE 780 CR R205C5H10OOH=>R11C2H5+C3H5OOHY 2.0E+13 0.0 28700.0 ! DE 781 CW R206C7H13O4H2=>R2OH+C6H13COOOH 1.0E+09 0.0 7500.0 ! DE 782 CW R211C7H13O4H2=>R2OH+C6H13COOOH 1.0E+09 0.0 7500.0 ! DE 783 CW R212C7H13O4H2=>R317C5H9O4H2+C2H4Z 2.0E+13 0.0 28700.0 ! DE 784 CW R213C7H13O4H2=>R318C5H9O4H2+C2H4Z 2.0E+13 0.0 28700.0 ! DE 785 CW R214C7H13O4H2=>R2OH+C6H13COOOH 1.0E+09 0.0 7500.0 ! DE 786 CW R215C7H13O4H2=>R319C5H9O4H2+C2H4Z 2.0E+13 0.0 28700.0 ! DE 787 CW R216C7H13O4H2=>R2OH+C6H13COOOH 1.0E+09 0.0 7500.0 ! DE 788 CW R222C7H13O4H2=>R2OH+C6H13COOOH 1.0E+09 0.0 7500.0 ! DE 789 CW R223C7H13O4H2=>R2OH+C6H12CHOOOH 1.0E+09 0.0 7500.0 ! DE 790 CW R227C7H13O4H2=>R2OH+C6H12CHOOOH 1.0E+09 0.0 7500.0 ! DE 791 CW R231C7H13O4H2=>R330C5H9O4H2+C2H4Z 2.0E+13 0.0 28700.0 ! DE 792 CW R232C7H13O4H2=>R2OH+C6H12CHOOOH 1.0E+09 0.0 7500.0 ! DE 793 CW R235C7H13O4H2=>R335C5H9O4H2+C2H4Z 2.0E+13 0.0 28700.0 ! DE 794 CW R236C7H13O4H2=>R2OH+C6H12CHOOOH 1.0E+09 0.0 7500.0 ! DE 795 CW R241C5H10OOH=>R3O2H+C5H10Z 8.5E+12 0.0 26000.0 ! DE 796 CR R241C5H10OOH=>R4CH3+C4H7OOHY 2.0E+13 0.0 31000.0 ! DE 797 CN DUPLICATE R241C5H10OOH=>R4CH3+C4H7OOHY 2.0E+13 0.0 31000.0 ! DE 798 CN DUPLICATE R243C5H9OO4H2=>R2OH+C4H8OCHOOOH 1.0E+09 0.0 7500.0 ! DE 799 CW R244C5H9OO4H2=>R341C4H7O4H2+HCHO 2.0E+13 0.0 28700.0 ! DE 800 CW R246C5H9OO4H2=>R2OH+C4H8OCHOOOH 1.0E+09 0.0 7500.0 ! DE 801 CW R250C5H9OO4H2=>R2OH+C4H8OCHOOOH 1.0E+09 0.0 7500.0 ! DE 802 CW R254C6H11OO4H2=>R2OH+C5H10OCHOOOH 1.0E+09 0.0 7500.0 ! DE 803 CW R256C6H11OO4H2=>R349C4H7OO4H2+C2H4Z 2.0E+13 0.0 24000.0 ! DE 804 R259C6H11OO4H2=>R2OH+C5H10OCHOOOH 1.0E+09 0.0 7500.0 ! DE 805 CW R263C6H11OO4H2=>R2OH+C5H10OCHOOOH 1.0E+09 0.0 7500.0 ! DE 806 CW R265C6H11OO4H2=>R2OH+C5H11OCOOOH 1.0E+09 0.0 7500.0 ! DE 807 CW R267C6H11OO4H2=>R2OH+C5H11OCOOOH 1.0E+09 0.0 7500.0 ! DE 808 CW R269C6H11OO4H2=>R2OH+C5H10OCHOOOH 1.0E+09 0.0 7500.0 ! DE 809 CW R270C6H11OO4H2=>R2OH+C5H10OCHOOOH 1.0E+09 0.0 7500.0 ! DE 810 CW R272C3H5O4H2=>R2OH+C2H5COOOH 1.0E+09 0.0 7500.0 ! DE 811 CW R273C4H7O4H2=>R2OH+C3H7COOOH 1.0E+09 0.0 7500.0 ! DE 812 CW R274C4H7O4H2=>R2OH+C3H7COOOH 1.0E+09 0.0 7500.0 ! DE 813 CW R278C5H9O4H2=>R2OH+C4H8CHOOOH 1.0E+09 0.0 7500.0 ! DE 814 CW R282C7H13O4H2=>R361C5H9O4H2+C2H4Z 2.0E+13 0.0 28700.0 ! DE 815 CW R283C5H9O4H2=>R2OH+C4H9COOOH 1.0E+09 0.0 7500.0 ! DE 816 CW R289C5H10OOH=>R11C2H5+C3H5OOHY 2.0E+13 0.0 28700.0 ! DE 817 CW R289C5H10OOH=>R2OH+C4H10CO 1.0E+09 0.0 7500.0 ! DE 818 CW R295C5H9O4H2=>R2OH+C4H8CHOOOH 1.0E+09 0.0 7500.0 ! DE 819 CW R301C7H13O4H2=>R368C3H5O4H2+C4H8Y 2.0E+13 0.0 28700.0 ! DE 820 CW R302C7H13O4H2=>R369C4H7O4H2+C3H6Y 2.0E+13 0.0 28700.0 ! DE 821 CW R303C7H13O4H2=>R370C5H9O4H2+C2H4Z 2.0E+13 0.0 28700.0 ! DE 822 CW R304C4H8OOH=>R3O2H+C4H8Y 8.5E+12 0.0 26000.0 ! DE 823 CR R304C4H8OOH=>R4CH3+C3H5OOHY 2.0E+13 0.0 31000.0 ! DE 824 CN R305C4H9=>R4CH3+C3H6Y 2.0E+13 0.0 31000.0 ! DE 825 CN R307C5H9O4H2=>R2OH+C4H9COOOH 1.0E+09 0.0 7500.0 ! DE 826 CW R310C5H11=>R4CH3+C4H8Y 4.0E+13 0.0 31000.0 ! DE 827 CN R319C5H9O4H2=>R2OH+C4H8CHOOOH 1.0E+09 0.0 7500.0 ! DE 828 CW R323C7H13O4H2=>R376C3H5O4H2+C4H8Y 2.0E+13 0.0 28700.0 ! DE 829 CW R324C7H13O4H2=>R377C4H7O4H2+C3H6Y 2.0E+13 0.0 28700.0 ! DE 830 CW R335C5H9O4H2=>R2OH+C4H8CHOOOH 1.0E+09 0.0 7500.0 ! DE 831 CW R343C5H9OO4H2=>R384C4H7O4H2+HCHO 2.0E+13 0.0 28700.0 ! DE 832 CW R345C4H7O4H2=>R2OH+C3H6CHOOOH 1.0E+09 0.0 7500.0 ! DE 833 CW R346C4H8OOH=>R4CH3+C3H5OOHY 2.0E+13 0.0 31000.0 ! DE 834 CN R347C4H9=>R4CH3+C3H6Y 4.0E+13 0.0 31000.0 ! DE 835 CN R349C4H7OO4H2=>R4CH3+C2H4COO4H2 4.0E+13 0.0 15300.0 ! DE 836 R352C6H11OO4H2=>R388C4H7OO4H2+C2H4Z 2.0E+13 0.0 24000.0 ! DE 837 R353C4H7OHOOH=>R2OH+C4H7OOHY 2.0E+13 0.0 24000.0 ! DE 838 R353C4H7OHOOH=>R4CH3+C3H4OHOOHZ 2.0E+13 0.0 31000.0 ! DE 839 CN R354C4H8OH=>R2OH+C4H8Y 2.0E+13 0.0 24000.0 ! DE 840 R354C4H8OH=>R4CH3+C3H5OHY 4.0E+13 0.0 31000.0 ! DE 841 CN R359C4H7O4H2=>R2OH+C3H7COOOH 1.0E+09 0.0 7500.0 ! DE 842 CW R363C5H9O4H2=>R2OH+C4H9COOOH 1.0E+09 0.0 7500.0 ! DE 843 CW R364C5H9O4H2=>R2OH+C4H9COOOH 1.0E+09 0.0 7500.0 ! DE 844 CW R367C5H9O4H2=>R2OH+C4H9COOOH 1.0E+09 0.0 7500.0 ! DE 845 CW R368C3H5O4H2=>R2OH+C2H5COOOH 1.0E+09 0.0 7500.0 ! DE 846 CW R371C5H9O4H2=>R2OH+C4H9COOOH 1.0E+09 0.0 7500.0 ! DE 847 CW R372C7H13O4H2=>R2OH+C6H13COOOH 1.0E+09 0.0 7500.0 ! DE 848 CW R373C7H13O4H2=>R2OH+C6H12CHOOOH 1.0E+09 0.0 7500.0 ! DE 849 CW R374C5H9O4H2=>R2OH+C4H9COOOH 1.0E+09 0.0 7500.0 ! DE 850 CW R378C7H13O4H2=>R2OH+C6H12CHOOOH 1.0E+09 0.0 7500.0 ! DE 851 CW R381C7H13O4H2=>R2OH+C6H13COOOH 1.0E+09 0.0 7500.0 ! DE 852 CW R383C5H9OO4H2=>R2OH+C4H9OCOOOH 1.0E+09 0.0 7500.0 ! DE 853 CW R385C5H9OO4H2=>R2OH+C4H9OCOOOH 1.0E+09 0.0 7500.0 ! DE 854 CW R387C6H11OO4H2=>R2OH+C5H11OCOOOH 1.0E+09 0.0 7500.0 ! DE 855 CW R388C4H7OO4H2=>R4CH3+C2H4COO4H2 4.0E+13 0.0 15300.0 ! DE 856 R389C6H11OO4H2=>R2OH+C5H11OCOOOH 1.0E+09 0.0 7500.0 ! DE 857 CW R393C4H7O4H2=>R2OH+C3H7COOOH 1.0E+09 0.0 7500.0 ! DE 858 CW R399C4H7O4H2=>R2OH+C3H6CHOOOH 1.0E+09 0.0 7500.0 ! DE 859 CW R401C4H6OHO4H2=>R2OH+C4H6O4H2Y 2.0E+13 0.0 24000.0 ! DE 860 R402C4H6OHO4H2=>R2OH+C4H6O4H2Y 2.0E+13 0.0 24000.0 ! DE 861 R402C4H6OHO4H2=>R2OH+C3H5OHCHOOOH 1.0E+09 0.0 7500.0 ! DE 862 CW R405C4H8OOH=>R2OH+C3H8CO 1.0E+09 0.0 7500.0 ! DE 863 CW R405C4H8OOH=>R4CH3+C3H5OOHY 2.0E+13 0.0 31000.0 ! DE 864 CN R406C5H10OOH=>R4CH3+C4H7OOHY 4.0E+13 0.0 31000.0 ! DE 865 CN R406C5H10OOH=>R2OH+C4H10CO 2.0E+09 0.0 7500.0 ! DE 866 CW R407C3H6OOH=>R2OH+C2H6CO 2.0E+09 0.0 7500.0 ! DE 867 CW R409C4H8OOH=>R4CH3+C3H5OOHY 4.0E+13 0.0 31000.0 ! DE 868 CN R409C4H8OOH=>R2OH+C3H7CHO 1.0E+09 0.0 7500.0 ! DE 869 CW R410C4H6OHO4H2=>R2OH+C4H6O4H2Y 2.0E+13 0.0 24000.0 ! DE 870 R411C4H7OHOOH=>R2OH+C4H7OOHY 2.0E+13 0.0 24000.0 ! DE 871 R411C4H7OHOOH=>R4CH3+C3H4OHOOHZ 4.0E+13 0.0 31000.0 ! DE 872 CN R411C4H7OHOOH=>R2OH+C3H6OHCHO 1.0E+09 0.0 7500.0 ! DE 873 CW ! decomposition to o-rings : R44C3H6OOH=>R2OH+C3H6O#3 1.0E+12 0.0 16500.0 ! OR 874 CR R45C3H6OOH=>R2OH+C3H6O#4 2.0E+11 0.0 15500.0 ! OR 875 CR R46C4H8OOH=>R2OH+C4H8O#3 1.0E+12 0.0 16500.0 ! OR 876 CR R47C4H8OOH=>R2OH+C4H8O#4 2.0E+11 0.0 15500.0 ! OR 877 CR R48C4H8OOH=>R2OH+C4H8O#5 6.0E+11 0.0 9000.0 ! OR 878 CR R49C7H14OOH=>R2OH+C7H14O#3 1.0E+12 0.0 16500.0 ! OR 879 CR R50C7H14OOH=>R2OH+C7H14O#4 2.0E+11 0.0 15500.0 ! OR 880 CR R51C7H14OOH=>R2OH+C7H14O#5 6.0E+11 0.0 9000.0 ! OR 881 CR R52C7H14OOH=>R2OH+C7H14O#3 1.0E+12 0.0 16500.0 ! OR 882 CR R53C7H14OOH=>R2OH+C7H14O#4 2.0E+11 0.0 15500.0 ! OR 883 CR R54C7H14OOH=>R2OH+C7H14O#3 1.0E+12 0.0 16500.0 ! OR 884 CR R55C7H14OOH=>R2OH+C7H14O#4 2.0E+11 0.0 15500.0 ! OR 885 CR R56C7H14OOH=>R2OH+C7H14O#5 6.0E+11 0.0 9000.0 ! OR 886 CR R57C7H14OOH=>R2OH+C7H14O#6 1.0E+10 0.0 6000.0 ! OR 887 CN R58C7H14OOH=>R2OH+C7H14O#3 1.0E+12 0.0 16500.0 ! OR 888 CR R59C7H14OOH=>R2OH+C7H14O#3 1.0E+12 0.0 16500.0 ! OR 889 CR R60C7H14OOH=>R2OH+C7H14O#4 2.0E+11 0.0 15500.0 ! OR 890 CR R61C7H14OOH=>R2OH+C7H14O#5 6.0E+11 0.0 9000.0 ! OR 891 CR R62C7H14OOH=>R2OH+C7H14O#6 1.0E+10 0.0 6000.0 ! OR 892 CN R63C7H14OOH=>R2OH+C7H14O#3 1.0E+12 0.0 16500.0 ! OR 893 CR R64C7H14OOH=>R2OH+C7H14O#4 2.0E+11 0.0 15500.0 ! OR 894 CR R65C7H14OOH=>R2OH+C7H14O#5 6.0E+11 0.0 9000.0 ! OR 895 CR R66C7H14OOH=>R2OH+C7H14O#6 1.0E+10 0.0 6000.0 ! OR 896 CN R69C5H10OOOH=>R2OH+C5H10O2#4 2.0E+11 0.0 15500.0 ! OR 897 CR R70C5H10OOOH=>R2OH+C5H10O2#4 2.0E+11 0.0 15500.0 ! OR 898 CR R71C5H10OOOH=>R2OH+C5H10O2#4 2.0E+11 0.0 15500.0 ! OR 899 CR R73C6H12OOOH=>R2OH+C6H12O2#4 2.0E+11 0.0 15500.0 ! OR 900 CR R74C6H12OOOH=>R2OH+C6H12O2#4 2.0E+11 0.0 15500.0 ! OR 901 CR R75C6H12OOOH=>R2OH+C6H12O2#5 6.0E+11 0.0 9000.0 ! OR 902 CR R76C6H12OOOH=>R2OH+C6H12O2#3 1.0E+12 0.0 16500.0 ! OR 903 CR R77C6H12OOOH=>R2OH+C6H12O2#4 2.0E+11 0.0 15500.0 ! OR 904 CR R78C6H12OOOH=>R2OH+C6H12O2#3 1.0E+12 0.0 16500.0 ! OR 905 CR R79C6H12OOOH=>R2OH+C6H12O2#5 6.0E+11 0.0 9000.0 ! OR 906 CR R90C5H10OOH=>R2OH+C5H10O#3 1.0E+12 0.0 16500.0 ! OR 907 CR R99C4H8OOH=>R2OH+C4H8O#3 1.0E+12 0.0 16500.0 ! OR 908 CR R101C5H10OOH=>R2OH+C5H10O#4 2.0E+11 0.0 15500.0 ! OR 909 CR R108C3H6OOH=>R2OH+C3H6O#3 1.0E+12 0.0 16500.0 ! OR 910 CR R110C4H8OOH=>R2OH+C4H8O#4 2.0E+11 0.0 15500.0 ! OR 911 CR R118C5H10OOH=>R2OH+C5H10O#3 1.0E+12 0.0 16500.0 ! OR 912 CR R119C5H10OOH=>R2OH+C5H10O#4 2.0E+11 0.0 15500.0 ! OR 913 CR R120C5H10OOH=>R2OH+C5H10O#5 6.0E+11 0.0 9000.0 ! OR 914 CR R121C5H10OOH=>R2OH+C5H10O#6 1.0E+10 0.0 6000.0 ! OR 915 CN R126C4H8OOH=>R2OH+C4H8O#3 1.0E+12 0.0 16500.0 ! OR 916 CR R129C4H8OOH=>R2OH+C4H8O#3 1.0E+12 0.0 16500.0 ! OR 917 CR R141C3H5O4H2=>R2OH+C3H5O#3OOH 1.0E+12 0.0 16500.0 ! OR 918 CR R141C3H5O4H2=>R2OH+C3H5O#4OOH 2.0E+11 0.0 15500.0 ! OR 919 CR R142C3H5O4H2=>R2OH+C3H5O#3OOH 1.0E+12 0.0 16500.0 ! OR 920 CR R144C3H5O4H2=>R2OH+C3H5O#3OOH 1.0E+12 0.0 16500.0 ! OR 921 CR R145C3H5O4H2=>R2OH+C3H5O#4OOH 2.0E+11 0.0 15500.0 ! OR 922 CR R146C4H7O4H2=>R2OH+C4H7O#3OOH 1.0E+12 0.0 16500.0 ! OR 923 CR R148C4H7O4H2=>R2OH+C4H7O#3OOH 1.0E+12 0.0 16500.0 ! OR 924 CR R148C4H7O4H2=>R2OH+C4H7O#4OOH 2.0E+11 0.0 15500.0 ! OR 925 CR R149C4H7O4H2=>R2OH+C4H7O#4OOH 2.0E+11 0.0 15500.0 ! OR 926 CR R149C4H7O4H2=>R2OH+C4H7O#5OOH 6.0E+11 0.0 9000.0 ! OR 927 CR R150C4H7O4H2=>R2OH+C4H7O#3OOH 1.0E+12 0.0 16500.0 ! OR 928 CR R150C4H7O4H2=>R2OH+C4H7O#5OOH 6.0E+11 0.0 9000.0 ! OR 929 CR R151C4H7O4H2=>R2OH+C4H7O#3OOH 1.0E+12 0.0 16500.0 ! OR 930 CR DUPLICATE R151C4H7O4H2=>R2OH+C4H7O#3OOH 1.0E+12 0.0 16500.0 ! OR 931 CR DUPLICATE R152C4H7O4H2=>R2OH+C4H7O#4OOH 2.0E+11 0.0 15500.0 ! OR 932 CR R154C4H7O4H2=>R2OH+C4H7O#3OOH 1.0E+12 0.0 16500.0 ! OR 933 CR R154C4H7O4H2=>R2OH+C4H7O#4OOH 2.0E+11 0.0 15500.0 ! OR 934 CR R155C4H7O4H2=>R2OH+C4H7O#5OOH 6.0E+11 0.0 9000.0 ! OR 935 CR R157C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 936 CR R157C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 937 CR R158C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 938 CR R158C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 939 CR R159C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 940 CR R160C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 941 CR R160C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 942 CR R161C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 943 CR R161C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 944 CR R162C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 945 CR R162C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 946 CN R163C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 947 CR R163C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 948 CR R164C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 949 CR DUPLICATE R164C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 950 CR DUPLICATE R165C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 951 CR R166C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 952 CR R166C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 953 CR R167C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 954 CR R167C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 955 CN R168C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 956 CR R168C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 957 CR R169C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 958 CR R169C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 959 CR R170C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 960 CR R171C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 961 CR R171C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 962 CN R174C5H10OOH=>R2OH+C5H10O#4 2.0E+11 0.0 15500.0 ! OR 963 CR R175C5H10OOH=>R2OH+C5H10O#5 6.0E+11 0.0 9000.0 ! OR 964 CR R176C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 965 CR R176C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 966 CR R177C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 967 CR R178C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 968 CR R178C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 969 CR R179C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 970 CR R179C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 971 CR R180C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 972 CR R180C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 973 CN R181C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 974 CR DUPLICATE R181C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 975 CR DUPLICATE R182C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 976 CR R183C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 977 CR R183C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 978 CR R184C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 979 CR R184C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 980 CN R186C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 981 CR R187C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 982 CR R187C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 983 CR R188C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 984 CR R188C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 985 CN R189C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 986 CR R190C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 987 CR R192C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 988 CR R192C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 989 CN R193C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 990 CR R193C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 991 CR R194C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 992 CR R194C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 993 CR R195C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 994 CR R196C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 995 CR R196C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 996 CN R199C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 997 CR R199C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 998 CR R200C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 999 CR DUPLICATE R200C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 1000 CR DUPLICATE R201C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1001 CR R201C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 1002 CR R202C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 1003 CN R205C5H10OOH=>R2OH+C5H10O#3 1.0E+12 0.0 16500.0 ! OR 1004 CR R206C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1005 CR R207C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1006 CR R207C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 1007 CR R208C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 1008 CR R208C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 1009 CR R209C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 1010 CR R209C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 1011 CN R211C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1012 CR R212C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 1013 CN R213C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 1014 CR R214C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 1015 CR R215C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 1016 CR R216C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 1017 CR R219C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1018 CR R220C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1019 CR R220C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 1020 CR R221C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 1021 CR R222C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 1022 CN R223C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1023 CR R224C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 1024 CN R227C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 1025 CR R228C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 1026 CR R229C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 1027 CN R230C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 1028 CR R231C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 1029 CR R232C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 1030 CR R234C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1031 CR R235C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 1032 CR R236C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 1033 CN R241C5H10OOH=>R2OH+C5H10O#3 1.0E+12 0.0 16500.0 ! OR 1034 CR R242C5H9OO4H2=>R2OH+C5H9O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1035 CR R243C5H9OO4H2=>R2OH+C5H9O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1036 CR R244C5H9OO4H2=>R2OH+C5H9O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1037 CR R245C5H9OO4H2=>R2OH+C5H9O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1038 CR DUPLICATE R245C5H9OO4H2=>R2OH+C5H9O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1039 CR DUPLICATE R246C5H9OO4H2=>R2OH+C5H9O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1040 CR R250C5H9OO4H2=>R2OH+C5H9O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1041 CR R253C6H11OO4H2=>R2OH+C6H11O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1042 CR R254C6H11OO4H2=>R2OH+C6H11O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1043 CR R255C6H11OO4H2=>R2OH+C6H11O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1044 CR R256C6H11OO4H2=>R2OH+C6H11O2#5OOH 6.0E+11 0.0 9000.0 ! OR 1045 CR R257C6H11OO4H2=>R2OH+C6H11O2#3OOH 1.0E+12 0.0 16500.0 ! OR 1046 CR R257C6H11OO4H2=>R2OH+C6H11O2#5OOH 6.0E+11 0.0 9000.0 ! OR 1047 CR R258C6H11OO4H2=>R2OH+C6H11O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1048 CR DUPLICATE R258C6H11OO4H2=>R2OH+C6H11O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1049 CR DUPLICATE R259C6H11OO4H2=>R2OH+C6H11O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1050 CR R261C6H11OO4H2=>R2OH+C6H11O2#3OOH 1.0E+12 0.0 16500.0 ! OR 1051 CR R261C6H11OO4H2=>R2OH+C6H11O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1052 CR R262C6H11OO4H2=>R2OH+C6H11O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1053 CR R262C6H11OO4H2=>R2OH+C6H11O2#5OOH 6.0E+11 0.0 9000.0 ! OR 1054 CR R263C6H11OO4H2=>R2OH+C6H11O2#5OOH 6.0E+11 0.0 9000.0 ! OR 1055 CR R265C6H11OO4H2=>R2OH+C6H11O2#3OOH 1.0E+12 0.0 16500.0 ! OR 1056 CR R266C6H11OO4H2=>R2OH+C6H11O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1057 CR R266C6H11OO4H2=>R2OH+C6H11O2#5OOH 6.0E+11 0.0 9000.0 ! OR 1058 CR R267C6H11OO4H2=>R2OH+C6H11O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1059 CR R269C6H11OO4H2=>R2OH+C6H11O2#3OOH 1.0E+12 0.0 16500.0 ! OR 1060 CR R270C6H11OO4H2=>R2OH+C6H11O2#5OOH 6.0E+11 0.0 9000.0 ! OR 1061 CR R272C3H5O4H2=>R2OH+C3H5O#3OOH 1.0E+12 0.0 16500.0 ! OR 1062 CR R273C4H7O4H2=>R2OH+C4H7O#3OOH 1.0E+12 0.0 16500.0 ! OR 1063 CR R274C4H7O4H2=>R2OH+C4H7O#4OOH 2.0E+11 0.0 15500.0 ! OR 1064 CR R275C4H7O4H2=>R2OH+C4H7O#3OOH 1.0E+12 0.0 16500.0 ! OR 1065 CR R276C4H7O4H2=>R2OH+C4H7O#4OOH 2.0E+11 0.0 15500.0 ! OR 1066 CR R277C4H7O4H2=>R2OH+C4H7O#5OOH 6.0E+11 0.0 9000.0 ! OR 1067 CR R278C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1068 CR R279C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1069 CR R279C5H9O4H2=>R2OH+C5H9O#4OOH 2.0E+11 0.0 15500.0 ! OR 1070 CR R280C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1071 CR R281C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 1072 CR R282C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 1073 CR R283C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1074 CR R284C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1075 CR R284C5H9O4H2=>R2OH+C5H9O#4OOH 2.0E+11 0.0 15500.0 ! OR 1076 CR R285C5H9O4H2=>R2OH+C5H9O#4OOH 2.0E+11 0.0 15500.0 ! OR 1077 CR R285C5H9O4H2=>R2OH+C5H9O#5OOH 6.0E+11 0.0 9000.0 ! OR 1078 CR R286C5H9O4H2=>R2OH+C5H9O#5OOH 6.0E+11 0.0 9000.0 ! OR 1079 CR R286C5H9O4H2=>R2OH+C5H9O#6OOH 1.0E+10 0.0 6000.0 ! OR 1080 CN R290C4H7O4H2=>R2OH+C4H7O#3OOH 1.0E+12 0.0 16500.0 ! OR 1081 CR R290C4H7O4H2=>R2OH+C4H7O#4OOH 2.0E+11 0.0 15500.0 ! OR 1082 CR R291C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1083 CR R292C5H9O4H2=>R2OH+C5H9O#4OOH 2.0E+11 0.0 15500.0 ! OR 1084 CR R293C5H9O4H2=>R2OH+C5H9O#5OOH 6.0E+11 0.0 9000.0 ! OR 1085 CR R294C5H9O4H2=>R2OH+C5H9O#6OOH 1.0E+10 0.0 6000.0 ! OR 1086 CN R295C5H9O4H2=>R2OH+C5H9O#4OOH 2.0E+11 0.0 15500.0 ! OR 1087 CR R296C3H5O4H2=>R2OH+C3H5O#3OOH 1.0E+12 0.0 16500.0 ! OR 1088 CR R297C3H5O4H2=>R2OH+C3H5O#4OOH 2.0E+11 0.0 15500.0 ! OR 1089 CR R298C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1090 CR R299C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 1091 CR R300C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1092 CR R301C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 1093 CR R302C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 1094 CR R303C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 1095 CN R304C4H8OOH=>R2OH+C4H8O#3 1.0E+12 0.0 16500.0 ! OR 1096 CR R306C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1097 CR DUPLICATE R306C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1098 CR DUPLICATE R307C5H9O4H2=>R2OH+C5H9O#4OOH 2.0E+11 0.0 15500.0 ! OR 1099 CR R308C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1100 CR R308C5H9O4H2=>R2OH+C5H9O#5OOH 6.0E+11 0.0 9000.0 ! OR 1101 CR R309C5H9O4H2=>R2OH+C5H9O#4OOH 2.0E+11 0.0 15500.0 ! OR 1102 CR R309C5H9O4H2=>R2OH+C5H9O#6OOH 1.0E+10 0.0 6000.0 ! OR 1103 CN R313C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1104 CR R313C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 1105 CN R314C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 1106 CR R314C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 1107 CR R315C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 1108 CR R315C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 1109 CR R316C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1110 CR R316C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 1111 CN R317C5H9O4H2=>R2OH+C5H9O#4OOH 2.0E+11 0.0 15500.0 ! OR 1112 CR R317C5H9O4H2=>R2OH+C5H9O#5OOH 6.0E+11 0.0 9000.0 ! OR 1113 CR R318C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1114 CR R318C5H9O4H2=>R2OH+C5H9O#5OOH 6.0E+11 0.0 9000.0 ! OR 1115 CR R319C5H9O4H2=>R2OH+C5H9O#5OOH 6.0E+11 0.0 9000.0 ! OR 1116 CR R320C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1117 CR R321C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1118 CR R322C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 1119 CR R323C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 1120 CR R324C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 1121 CN R326C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1122 CR R327C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1123 CR R328C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 1124 CR R328C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 1125 CN R329C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 1126 CR R330C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1127 CR R330C5H9O4H2=>R2OH+C5H9O#6OOH 1.0E+10 0.0 6000.0 ! OR 1128 CN R331C7H13O4H2=>R2OH+C7H13O#3OOH 1.0E+12 0.0 16500.0 ! OR 1129 CR R332C7H13O4H2=>R2OH+C7H13O#4OOH 2.0E+11 0.0 15500.0 ! OR 1130 CR R333C7H13O4H2=>R2OH+C7H13O#5OOH 6.0E+11 0.0 9000.0 ! OR 1131 CR R334C7H13O4H2=>R2OH+C7H13O#6OOH 1.0E+10 0.0 6000.0 ! OR 1132 CN R335C5H9O4H2=>R2OH+C5H9O#6OOH 1.0E+10 0.0 6000.0 ! OR 1133 CN R336C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1134 CR R336C5H9O4H2=>R2OH+C5H9O#4OOH 2.0E+11 0.0 15500.0 ! OR 1135 CR R337C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1136 CR R337C5H9O4H2=>R2OH+C5H9O#4OOH 2.0E+11 0.0 15500.0 ! OR 1137 CR R338C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1138 CR R338C5H9O4H2=>R2OH+C5H9O#5OOH 6.0E+11 0.0 9000.0 ! OR 1139 CR R339C5H9O4H2=>R2OH+C5H9O#4OOH 2.0E+11 0.0 15500.0 ! OR 1140 CR R341C4H7O4H2=>R2OH+C4H7O#3OOH 1.0E+12 0.0 16500.0 ! OR 1141 CR R342C5H9OO4H2=>R2OH+C5H9O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1142 CR R343C5H9OO4H2=>R2OH+C5H9O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1143 CR R344C4H7O4H2=>R2OH+C4H7O#3OOH 1.0E+12 0.0 16500.0 ! OR 1144 CR R344C4H7O4H2=>R2OH+C4H7O#4OOH 2.0E+11 0.0 15500.0 ! OR 1145 CR R345C4H7O4H2=>R2OH+C4H7O#3OOH 1.0E+12 0.0 16500.0 ! OR 1146 CR R346C4H8OOH=>R2OH+C4H8O#4 2.0E+11 0.0 15500.0 ! OR 1147 CR R348C5H9OO4H2=>R2OH+C5H9O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1148 CR R350C6H11OO4H2=>R2OH+C6H11O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1149 CR R351C6H11OO4H2=>R2OH+C6H11O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1150 CR R352C6H11OO4H2=>R2OH+C6H11O2#5OOH 6.0E+11 0.0 9000.0 ! OR 1151 CR R353C4H7OHOOH=>R2OH+C4H8O2#4 2.0E+11 0.0 15500.0 ! OR 1152 CR R355C6H11OO4H2=>R2OH+C6H11O2#3OOH 1.0E+12 0.0 16500.0 ! OR 1153 CR R356C6H11OO4H2=>R2OH+C6H11O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1154 CR R357C6H11OO4H2=>R2OH+C6H11O2#3OOH 1.0E+12 0.0 16500.0 ! OR 1155 CR R358C6H11OO4H2=>R2OH+C6H11O2#5OOH 6.0E+11 0.0 9000.0 ! OR 1156 CR R360C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1157 CR R360C5H9O4H2=>R2OH+C5H9O#4OOH 2.0E+11 0.0 15500.0 ! OR 1158 CR R361C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1159 CR R362C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1160 CR R363C5H9O4H2=>R2OH+C5H9O#4OOH 2.0E+11 0.0 15500.0 ! OR 1161 CR R364C5H9O4H2=>R2OH+C5H9O#5OOH 6.0E+11 0.0 9000.0 ! OR 1162 CR R369C4H7O4H2=>R2OH+C4H7O#3OOH 1.0E+12 0.0 16500.0 ! OR 1163 CR R370C5H9O4H2=>R2OH+C5H9O#4OOH 2.0E+11 0.0 15500.0 ! OR 1164 CR R371C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1165 CR R374C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1166 CR R376C3H5O4H2=>R2OH+C3H5O#3OOH 1.0E+12 0.0 16500.0 ! OR 1167 CR R377C4H7O4H2=>R2OH+C4H7O#4OOH 2.0E+11 0.0 15500.0 ! OR 1168 CR R384C4H7O4H2=>R2OH+C4H7O#3OOH 1.0E+12 0.0 16500.0 ! OR 1169 CR R390C5H9O4H2=>R2OH+C5H9O#4OOH 2.0E+11 0.0 15500.0 ! OR 1170 CR R391C5H9O4H2=>R2OH+C5H9O#5OOH 6.0E+11 0.0 9000.0 ! OR 1171 CR R392C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1172 CR R393C4H7O4H2=>R2OH+C4H7O#3OOH 1.0E+12 0.0 16500.0 ! OR 1173 CR R396C5H9O4H2=>R2OH+C5H9O#3OOH 1.0E+12 0.0 16500.0 ! OR 1174 CR R398C4H7O4H2=>R2OH+C4H7O#4OOH 2.0E+11 0.0 15500.0 ! OR 1175 CR R399C4H7O4H2=>R2OH+C4H7O#4OOH 2.0E+11 0.0 15500.0 ! OR 1176 CR R401C4H6OHO4H2=>R2OH+C4H7O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1177 CR R402C4H6OHO4H2=>R2OH+C4H7O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1178 CR R404C4H7O4H2=>R2OH+C4H7O#3OOH 1.0E+12 0.0 16500.0 ! OR 1179 CR R408C4H7O4H2=>R2OH+C4H7O#4OOH 2.0E+11 0.0 15500.0 ! OR 1180 CR R410C4H6OHO4H2=>R2OH+C4H7O2#4OOH 2.0E+11 0.0 15500.0 ! OR 1181 CR ! oxidations : R39C4H9+O2=>C4H8Y+R3O2H 2.1E+12 0.0 5000.0 ! OX 1182 CN R325C3H7+O2=>C3H6Y+R3O2H 1.4E+12 0.0 5000.0 ! OX 1183 CN R28C6H13O+O2=>C6H12OZ+R3O2H 6.9E+11 0.0 5000.0 ! OX 378 CN R29C6H13O+O2=>C6H12OZ+R3O2H 1.6E+12 0.0 5000.0 ! OX 379 CN R21C7H15+O2=>C7H14Z+R3O2H 3.2E+12 0.0 5000.0 ! OX 1090 CN R22C7H15+O2=>C7H14Z+R3O2H 3.2E+12 0.0 5000.0 ! OX 1092 CN R23C7H15+O2=>C7H14Z+R3O2H 2.3E+12 0.0 5000.0 ! OX 1093 CN R24C7H15+O2=>C7H14Z+R3O2H 1.6E+12 0.0 5000.0 ! OX 1095 CN ! metathesis : B1O+C7H16=>R2OH+R21C7H15 2.6E+13 0.0 5200.0 ! ME 1184 CW B1O+C7H16=>R2OH+R22C7H15 5.2E+13 0.0 5200.0 ! ME 1185 CW B1O+C7H16=>R2OH+R23C7H15 5.2E+13 0.0 5200.0 ! ME 1186 CW B1O+C7H16=>R2OH+R24C7H15 1.0E+14 0.0 7850.0 ! ME 1187 CW B1O+C5H12O=>R2OH+R25C5H11O 1.5E+14 0.0 7850.0 ! ME 1188 CW B1O+C5H12O=>R2OH+R26C5H11O 5.1E+13 0.0 5850.0 ! ME 1189 CW B1O+C6H14O=>R2OH+R27C6H13O 1.5E+14 0.0 7850.0 ! ME 1190 CW B1O+C6H14O=>R2OH+R28C6H13O 2.6E+13 0.0 3200.0 ! ME 1191 CW B1O+C6H14O=>R2OH+R29C6H13O 5.1E+13 0.0 7850.0 ! ME 1192 CW C7H16+R1H=>H2+R21C7H15 9.0E+06 2.0 5000.0 ! ME 496 CW C7H16+R1H=>H2+R22C7H15 1.8E+07 2.0 5000.0 ! ME 497 CW C7H16+R1H=>H2+R23C7H15 1.8E+07 2.0 5000.0 ! ME 498 CW C7H16+R1H=>H2+R24C7H15 5.6E+07 2.0 7700.0 ! ME 499 CW C5H12O+R1H=>H2+R25C5H11O 8.5E+07 2.0 7700.0 ! ME 500 CW C5H12O+R1H=>H2+R26C5H11O 2.8E+07 2.0 7700.0 ! ME 501 CW C6H14O+R1H=>H2+R27C6H13O 8.5E+07 2.0 7700.0 ! ME 502 CW C6H14O+R1H=>H2+R28C6H13O 1.9E+07 2.0 7700.0 ! ME 503 CW C6H14O+R1H=>H2+R29C6H13O 2.8E+07 2.0 7700.0 ! ME 504 CW C7H16+R2OH=>H2O+R21C7H15 2.6E+06 2.0 -765.0 ! ME 505 CW C7H16+R2OH=>H2O+R22C7H15 5.2E+06 2.0 -765.0 ! ME 506 CW C7H16+R2OH=>H2O+R23C7H15 5.2E+06 2.0 -765.0 ! ME 507 CW C7H16+R2OH=>H2O+R24C7H15 5.4E+06 2.0 450.0 ! ME 508 CW C5H12O+R2OH=>H2O+R25C5H11O 8.1E+06 2.0 450.0 ! ME 509 CW C5H12O+R2OH=>H2O+R26C5H11O 2.7E+06 2.0 450.0 ! ME 510 CW C6H14O+R2OH=>H2O+R27C6H13O 8.1E+06 2.0 450.0 ! ME 511 CW C6H14O+R2OH=>H2O+R28C6H13O 2.6E+06 2.0 -765.0 ! ME 512 CW C6H14O+R2OH=>H2O+R29C6H13O 2.7E+06 2.0 450.0 ! ME 513 CW C7H16+R3O2H=>H2O2+R21C7H15 4.0E+11 0.0 15500.0 ! ME 514 CN C7H16+R3O2H=>H2O2+R22C7H15 8.0E+11 0.0 15500.0 ! ME 515 CN C7H16+R3O2H=>H2O2+R23C7H15 8.0E+11 0.0 15500.0 ! ME 516 CN C7H16+R3O2H=>H2O2+R24C7H15 1.2E+12 0.0 17000.0 ! ME 517 CN C5H12O+R3O2H=>H2O2+R25C5H11O 1.8E+12 0.0 17000.0 ! ME 518 CN C5H12O+R3O2H=>H2O2+R26C5H11O 6.0E+11 0.0 17000.0 ! ME 519 CN C6H14O+R3O2H=>H2O2+R27C6H13O 1.8E+12 0.0 17000.0 ! ME 520 CN C6H14O+R3O2H=>H2O2+R28C6H13O 4.0E+11 0.0 15500.0 ! ME 521 CN C6H14O+R3O2H=>H2O2+R29C6H13O 6.0E+11 0.0 17000.0 ! ME 522 CN C7H16+R4CH3=>CH4+R21C7H15 2.0E+11 0.0 9600.0 ! ME 523 CN C7H16+R4CH3=>CH4+R22C7H15 4.0E+11 0.0 9600.0 ! ME 524 CN C7H16+R4CH3=>CH4+R23C7H15 4.0E+11 0.0 9600.0 ! ME 525 CN C7H16+R4CH3=>CH4+R24C7H15 6.0E-01 4.0 8200.0 ! ME 526 CN C5H12O+R4CH3=>CH4+R25C5H11O 9.0E-01 4.0 8200.0 ! ME 527 CN C5H12O+R4CH3=>CH4+R26C5H11O 3.0E-01 4.0 8200.0 ! ME 528 CN C6H14O+R4CH3=>CH4+R27C6H13O 9.0E-01 4.0 8200.0 ! ME 529 CN C6H14O+R4CH3=>CH4+R28C6H13O 2.0E-01 4.0 8200.0 ! ME 530 CN C6H14O+R4CH3=>CH4+R29C6H13O 3.0E-01 4.0 8200.0 ! ME 531 CN C7H16+R5CHO=>HCHO+R21C7H15 1.1E+07 1.9 17000.0 ! ME 532 CN C7H16+R5CHO=>HCHO+R22C7H15 2.2E+07 1.9 17000.0 ! ME 533 CN C7H16+R5CHO=>HCHO+R23C7H15 2.2E+07 1.9 17000.0 ! ME 534 CN C7H16+R5CHO=>HCHO+R24C7H15 2.0E+05 2.5 18500.0 ! ME 535 CN C5H12O+R5CHO=>HCHO+R25C5H11O 3.1E+05 2.5 18500.0 ! ME 536 CN C5H12O+R5CHO=>HCHO+R26C5H11O 1.0E+05 2.5 18500.0 ! ME 537 CN C6H14O+R5CHO=>HCHO+R27C6H13O 3.1E+05 2.5 18500.0 ! ME 538 CN C6H14O+R5CHO=>HCHO+R28C6H13O 6.8E+04 2.5 18500.0 ! ME 539 CN C6H14O+R5CHO=>HCHO+R29C6H13O 1.0E+05 2.5 18500.0 ! ME 540 CN C7H16+R6CH2OH=>CH3OH+R21C7H15 6.0E+01 3.0 12000.0 ! ME 541 CN C7H16+R6CH2OH=>CH3OH+R22C7H15 1.2E+02 3.0 12000.0 ! ME 542 CN C7H16+R6CH2OH=>CH3OH+R23C7H15 1.2E+02 3.0 12000.0 ! ME 543 CN C7H16+R6CH2OH=>CH3OH+R24C7H15 2.0E+02 3.0 14000.0 ! ME 544 CN C5H12O+R6CH2OH=>CH3OH+R25C5H11O 3.0E+02 3.0 14000.0 ! ME 545 CN C5H12O+R6CH2OH=>CH3OH+R26C5H11O 9.9E+01 3.0 14000.0 ! ME 546 CN C6H14O+R6CH2OH=>CH3OH+R27C6H13O 3.0E+02 3.0 14000.0 ! ME 547 CN C6H14O+R6CH2OH=>CH3OH+R28C6H13O 6.6E+01 3.0 14000.0 ! ME 548 CN C6H14O+R6CH2OH=>CH3OH+R29C6H13O 9.9E+01 3.0 14000.0 ! ME 549 CN C7H16+R7CH3O=>CH3OH+R21C7H15 1.5E+11 0.0 4500.0 ! ME 550 CN C7H16+R7CH3O=>CH3OH+R22C7H15 2.9E+11 0.0 4500.0 ! ME 551 CN C7H16+R7CH3O=>CH3OH+R23C7H15 2.9E+11 0.0 4500.0 ! ME 552 CN C7H16+R7CH3O=>CH3OH+R24C7H15 3.2E+11 0.0 7300.0 ! ME 553 CN C5H12O+R7CH3O=>CH3OH+R25C5H11O 4.9E+11 0.0 7300.0 ! ME 554 CN C5H12O+R7CH3O=>CH3OH+R26C5H11O 1.6E+11 0.0 7300.0 ! ME 555 CN C6H14O+R7CH3O=>CH3OH+R27C6H13O 4.9E+11 0.0 7300.0 ! ME 556 CN C6H14O+R7CH3O=>CH3OH+R28C6H13O 1.1E+11 0.0 7300.0 ! ME 557 CN C6H14O+R7CH3O=>CH3OH+R29C6H13O 1.6E+11 0.0 7300.0 ! ME 558 CN C7H16+R8CH3OO=>CH3O2H+R21C7H15 3.0E+12 0.0 17500.0 ! ME 559 CN C7H16+R8CH3OO=>CH3O2H+R22C7H15 6.0E+12 0.0 17500.0 ! ME 560 CN C7H16+R8CH3OO=>CH3O2H+R23C7H15 6.0E+12 0.0 17500.0 ! ME 561 CN C7H16+R8CH3OO=>CH3O2H+R24C7H15 1.2E+13 0.0 20000.0 ! ME 562 CN C5H12O+R8CH3OO=>CH3O2H+R25C5H11O 1.8E+13 0.0 20000.0 ! ME 563 CN C5H12O+R8CH3OO=>CH3O2H+R26C5H11O 6.0E+12 0.0 20000.0 ! ME 564 CN C6H14O+R8CH3OO=>CH3O2H+R27C6H13O 1.8E+13 0.0 20000.0 ! ME 565 CN C6H14O+R8CH3OO=>CH3O2H+R28C6H13O 4.0E+12 0.0 20000.0 ! ME 566 CN C6H14O+R8CH3OO=>CH3O2H+R29C6H13O 6.0E+12 0.0 20000.0 ! ME 567 CN C7H16+R11C2H5=>C2H6+R21C7H15 2.0E+11 0.0 11000.0 ! ME 568 CN C7H16+R11C2H5=>C2H6+R22C7H15 4.0E+11 0.0 11000.0 ! ME 569 CN C7H16+R11C2H5=>C2H6+R23C7H15 4.0E+11 0.0 11000.0 ! ME 570 CN C7H16+R11C2H5=>C2H6+R24C7H15 6.0E+11 0.0 13500.0 ! ME 571 CR C5H12O+R11C2H5=>C2H6+R25C5H11O 9.0E+11 0.0 13500.0 ! ME 572 CR C5H12O+R11C2H5=>C2H6+R26C5H11O 3.0E+11 0.0 13500.0 ! ME 573 CR C6H14O+R11C2H5=>C2H6+R27C6H13O 9.0E+11 0.0 13500.0 ! ME 574 CR C6H14O+R11C2H5=>C2H6+R28C6H13O 2.0E+11 0.0 13500.0 ! ME 575 CR C6H14O+R11C2H5=>C2H6+R29C6H13O 3.0E+11 0.0 13500.0 ! ME 576 CR C7H16+R32C7H15OO=>C7H15OOH+R21C7H15 3.0E+12 0.0 17500.0 ! ME 577 CN C7H16+R32C7H15OO=>C7H15OOH+R22C7H15 6.0E+12 0.0 17500.0 ! ME 578 CN C7H16+R32C7H15OO=>C7H15OOH+R23C7H15 6.0E+12 0.0 17500.0 ! ME 579 CN C7H16+R32C7H15OO=>C7H15OOH+R24C7H15 1.2E+13 0.0 20000.0 ! ME 580 CN C5H12O+R32C7H15OO=>C7H15OOH+R25C5H11O 1.8E+13 0.0 20000.0 ! ME 581 CN C5H12O+R32C7H15OO=>C7H15OOH+R26C5H11O 6.0E+12 0.0 18000.0 ! ME 582 CN -2 C6H14O+R32C7H15OO=>C7H15OOH+R27C6H13O 1.8E+13 0.0 20000.0 ! ME 583 CN C6H14O+R32C7H15OO=>C7H15OOH+R28C6H13O 4.0E+12 0.0 20000.0 ! ME 584 CN C6H14O+R32C7H15OO=>C7H15OOH+R29C6H13O 6.0E+12 0.0 20000.0 ! ME 585 CN C7H16+R33C7H15OO=>C7H15OOH+R21C7H15 3.0E+12 0.0 17500.0 ! ME 586 CN C7H16+R33C7H15OO=>C7H15OOH+R22C7H15 6.0E+12 0.0 17500.0 ! ME 587 CN C7H16+R33C7H15OO=>C7H15OOH+R23C7H15 6.0E+12 0.0 17500.0 ! ME 588 CN C7H16+R33C7H15OO=>C7H15OOH+R24C7H15 1.2E+13 0.0 20000.0 ! ME 589 CN C5H12O+R33C7H15OO=>C7H15OOH+R25C5H11O 1.8E+13 0.0 20000.0 ! ME 590 CN C5H12O+R33C7H15OO=>C7H15OOH+R26C5H11O 6.0E+12 0.0 20000.0 ! ME 591 CN C6H14O+R33C7H15OO=>C7H15OOH+R27C6H13O 1.8E+13 0.0 18000.0 ! ME 592 CN -2 C6H14O+R33C7H15OO=>C7H15OOH+R28C6H13O 4.0E+12 0.0 20000.0 ! ME 593 CN C6H14O+R33C7H15OO=>C7H15OOH+R29C6H13O 6.0E+12 0.0 20000.0 ! ME 594 CN C7H16+R34C7H15OO=>C7H15OOH+R21C7H15 3.0E+12 0.0 17500.0 ! ME 595 CN C7H16+R34C7H15OO=>C7H15OOH+R22C7H15 6.0E+12 0.0 17500.0 ! ME 596 CN C7H16+R34C7H15OO=>C7H15OOH+R23C7H15 6.0E+12 0.0 17500.0 ! ME 597 CN C7H16+R34C7H15OO=>C7H15OOH+R24C7H15 1.2E+13 0.0 20000.0 ! ME 598 CN C5H12O+R34C7H15OO=>C7H15OOH+R25C5H11O 1.8E+13 0.0 20000.0 ! ME 599 CN C5H12O+R34C7H15OO=>C7H15OOH+R26C5H11O 6.0E+12 0.0 18000.0 ! ME 600 CN -2 C6H14O+R34C7H15OO=>C7H15OOH+R27C6H13O 1.8E+13 0.0 20000.0 ! ME 601 CN C6H14O+R34C7H15OO=>C7H15OOH+R28C6H13O 4.0E+12 0.0 20000.0 ! ME 602 CN C6H14O+R34C7H15OO=>C7H15OOH+R29C6H13O 6.0E+12 0.0 20000.0 ! ME 603 CN C7H16+R35C7H15OO=>C7H15OOH+R21C7H15 3.0E+12 0.0 17500.0 ! ME 604 CN C7H16+R35C7H15OO=>C7H15OOH+R22C7H15 6.0E+12 0.0 17500.0 ! ME 605 CN C7H16+R35C7H15OO=>C7H15OOH+R23C7H15 6.0E+12 0.0 17500.0 ! ME 606 CN C7H16+R35C7H15OO=>C7H15OOH+R24C7H15 1.2E+13 0.0 20000.0 ! ME 607 CN C5H12O+R35C7H15OO=>C7H15OOH+R25C5H11O 1.8E+13 0.0 20000.0 ! ME 608 CN C5H12O+R35C7H15OO=>C7H15OOH+R26C5H11O 6.0E+12 0.0 18000.0 ! ME 609 CN -2 C6H14O+R35C7H15OO=>C7H15OOH+R27C6H13O 1.8E+13 0.0 20000.0 ! ME 610 CN C6H14O+R35C7H15OO=>C7H15OOH+R28C6H13O 4.0E+12 0.0 20000.0 ! ME 611 CN C6H14O+R35C7H15OO=>C7H15OOH+R29C6H13O 6.0E+12 0.0 20000.0 ! ME 612 CN C7H16+R38C5H11OOO=>C5H11OOOH+R21C7H15 3.0E+12 0.0 17500.0 ! ME 613 CN C7H16+R38C5H11OOO=>C5H11OOOH+R22C7H15 6.0E+12 0.0 17500.0 ! ME 614 CN C7H16+R38C5H11OOO=>C5H11OOOH+R23C7H15 6.0E+12 0.0 17500.0 ! ME 615 CN C7H16+R38C5H11OOO=>C5H11OOOH+R24C7H15 1.2E+13 0.0 20000.0 ! ME 616 CN C5H12O+R38C5H11OOO=>C5H11OOOH+R25C5H11O 1.8E+13 0.0 20000.0 ! ME 617 CN C5H12O+R38C5H11OOO=>C5H11OOOH+R26C5H11O 6.0E+12 0.0 18000.0 ! ME 618 CN -2 C6H14O+R38C5H11OOO=>C5H11OOOH+R27C6H13O 1.8E+13 0.0 20000.0 ! ME 619 CN C6H14O+R38C5H11OOO=>C5H11OOOH+R28C6H13O 4.0E+12 0.0 20000.0 ! ME 620 CN C6H14O+R38C5H11OOO=>C5H11OOOH+R29C6H13O 6.0E+12 0.0 20000.0 ! ME 621 CN C7H16+R37C5H11OOO=>C5H11OOOH+R21C7H15 3.0E+12 0.0 17500.0 ! ME 622 CN C7H16+R37C5H11OOO=>C5H11OOOH+R22C7H15 6.0E+12 0.0 17500.0 ! ME 623 CN C7H16+R37C5H11OOO=>C5H11OOOH+R23C7H15 6.0E+12 0.0 17500.0 ! ME 624 CN C7H16+R37C5H11OOO=>C5H11OOOH+R24C7H15 1.2E+13 0.0 20000.0 ! ME 625 CN C5H12O+R37C5H11OOO=>C5H11OOOH+R25C5H11O 1.8E+13 0.0 20000.0 ! ME 626 CN C5H12O+R37C5H11OOO=>C5H11OOOH+R26C5H11O 6.0E+12 0.0 18000.0 ! ME 627 CN -2 C6H14O+R37C5H11OOO=>C5H11OOOH+R27C6H13O 1.8E+13 0.0 20000.0 ! ME 628 CN C6H14O+R37C5H11OOO=>C5H11OOOH+R28C6H13O 4.0E+12 0.0 20000.0 ! ME 629 CN C6H14O+R37C5H11OOO=>C5H11OOOH+R29C6H13O 6.0E+12 0.0 20000.0 ! ME 630 CN C7H16+R40C6H13OOO=>C6H13OOOH+R21C7H15 3.0E+12 0.0 17500.0 ! ME 631 CN C7H16+R40C6H13OOO=>C6H13OOOH+R22C7H15 6.0E+12 0.0 17500.0 ! ME 632 CN C7H16+R40C6H13OOO=>C6H13OOOH+R23C7H15 6.0E+12 0.0 17500.0 ! ME 633 CN C7H16+R40C6H13OOO=>C6H13OOOH+R24C7H15 1.2E+13 0.0 20000.0 ! ME 634 CN C5H12O+R40C6H13OOO=>C6H13OOOH+R25C5H11O 1.8E+13 0.0 20000.0 ! ME 635 CN C5H12O+R40C6H13OOO=>C6H13OOOH+R26C5H11O 6.0E+12 0.0 18000.0 ! ME 636 CN -2 C6H14O+R40C6H13OOO=>C6H13OOOH+R27C6H13O 1.8E+13 0.0 20000.0 ! ME 637 CN C6H14O+R40C6H13OOO=>C6H13OOOH+R28C6H13O 4.0E+12 0.0 20000.0 ! ME 638 CN C6H14O+R40C6H13OOO=>C6H13OOOH+R29C6H13O 6.0E+12 0.0 20000.0 ! ME 639 CN C7H16+R41C6H13OOO=>C6H13OOOH+R21C7H15 3.0E+12 0.0 17500.0 ! ME 640 CN C7H16+R41C6H13OOO=>C6H13OOOH+R22C7H15 6.0E+12 0.0 17500.0 ! ME 641 CN C7H16+R41C6H13OOO=>C6H13OOOH+R23C7H15 6.0E+12 0.0 17500.0 ! ME 642 CN C7H16+R41C6H13OOO=>C6H13OOOH+R24C7H15 1.2E+13 0.0 20000.0 ! ME 643 CN C5H12O+R41C6H13OOO=>C6H13OOOH+R25C5H11O 1.8E+13 0.0 20000.0 ! ME 644 CN C5H12O+R41C6H13OOO=>C6H13OOOH+R26C5H11O 6.0E+12 0.0 18000.0 ! ME 645 CN -2 C6H14O+R41C6H13OOO=>C6H13OOOH+R27C6H13O 1.8E+13 0.0 20000.0 ! ME 646 CN C6H14O+R41C6H13OOO=>C6H13OOOH+R28C6H13O 4.0E+12 0.0 20000.0 ! ME 647 CN C6H14O+R41C6H13OOO=>C6H13OOOH+R29C6H13O 6.0E+12 0.0 20000.0 ! ME 648 CN C7H16+R42C6H13OOO=>C6H13OOOH+R21C7H15 3.0E+12 0.0 17500.0 ! ME 649 CN C7H16+R42C6H13OOO=>C6H13OOOH+R22C7H15 6.0E+12 0.0 17500.0 ! ME 650 CN C7H16+R42C6H13OOO=>C6H13OOOH+R23C7H15 6.0E+12 0.0 17500.0 ! ME 651 CN C7H16+R42C6H13OOO=>C6H13OOOH+R24C7H15 1.2E+13 0.0 20000.0 ! ME 652 CN C5H12O+R42C6H13OOO=>C6H13OOOH+R25C5H11O 1.8E+13 0.0 20000.0 ! ME 653 CN C5H12O+R42C6H13OOO=>C6H13OOOH+R26C5H11O 6.0E+12 0.0 18000.0 ! ME 654 CN -2 C6H14O+R42C6H13OOO=>C6H13OOOH+R27C6H13O 1.8E+13 0.0 20000.0 ! ME 655 CN C6H14O+R42C6H13OOO=>C6H13OOOH+R28C6H13O 4.0E+12 0.0 20000.0 ! ME 656 CN C6H14O+R42C6H13OOO=>C6H13OOOH+R29C6H13O 6.0E+12 0.0 20000.0 ! ME 657 CN C7H16+R72C4H9OO=>C4H9OOH+R21C7H15 3.0E+12 0.0 17500.0 ! ME 649 CN C7H16+R72C4H9OO=>C4H9OOH+R22C7H15 6.0E+12 0.0 17500.0 ! ME 650 CN C7H16+R72C4H9OO=>C4H9OOH+R23C7H15 6.0E+12 0.0 17500.0 ! ME 651 CN C7H16+R72C4H9OO=>C4H9OOH+R24C7H15 1.2E+13 0.0 20000.0 ! ME 652 CN C5H12O+R72C4H9OO=>C4H9OOH+R25C5H11O 1.8E+13 0.0 20000.0 ! ME 653 CN C5H12O+R72C4H9OO=>C4H9OOH+R26C5H11O 6.0E+12 0.0 20000.0 ! ME 654 CN C6H14O+R72C4H9OO=>C4H9OOH+R27C6H13O 1.8E+13 0.0 20000.0 ! ME 655 CN C6H14O+R72C4H9OO=>C4H9OOH+R28C6H13O 4.0E+12 0.0 20000.0 ! ME 656 CN C6H14O+R72C4H9OO=>C4H9OOH+R29C6H13O 6.0E+12 0.0 20000.0 ! ME 657 CN ! combinations : R1H+R39C4H9=>C4H10 9.2E+12 0.0 0.0 ! CO 1292 KB R1H+R325C3H7=>C3H8 9.2E+12 0.0 0.0 ! CO 1293 KB R2OH+R39C4H9=>C4H9OH 6.2E+12 0.0 0.0 ! CO 1294 KB R2OH+R325C3H7=>C3H7OH 6.4E+12 0.0 0.0 ! CO 1295 KB R3O2H+R39C4H9=>C4H9OOH 4.9E+12 0.0 0.0 ! CO 1296 KB R3O2H+R325C3H7=>C3H7OOH 5.2E+12 0.0 0.0 ! CO 1297 KB R4CH3+R39C4H9=>C5H12 1.7E+13 0.0 0.0 ! CO 1298 KB R4CH3+R325C3H7=>C4H10 1.7E+13 0.0 0.0 ! CO 1299 KB R5CHO+R39C4H9=>C4H9CHO 5.3E+12 0.0 0.0 ! CO 1300 KB R5CHO+R325C3H7=>C3H7CHO 5.6E+12 0.0 0.0 ! CO 1301 KB R6CH2OH+R39C4H9=>C5H11OH 5.2E+12 0.0 0.0 ! CO 1302 KB R6CH2OH+R325C3H7=>C4H9OH 5.5E+12 0.0 0.0 ! CO 1303 KB R7CH3O+R39C4H9=>C5H12O 5.0E+12 0.0 0.0 ! CO 1304 KB R7CH3O+R325C3H7=>C4H10O 5.3E+12 0.0 0.0 ! CO 1305 KB R11C2H5+R39C4H9=>C6H14 5.3E+12 0.0 0.0 ! CO 1306 KB R11C2H5+R325C3H7=>C5H12 5.6E+12 0.0 0.0 ! CO 1307 KB R39C4H9+R39C4H9=>C8H18 2.2E+12 0.0 0.0 ! CO 1308 KB R39C4H9+R325C3H7=>C7H16 4.7E+12 0.0 0.0 ! CO 1309 KB R325C3H7+R325C3H7=>C6H14 2.5E+12 0.0 0.0 ! CO 1310 KB ! dismutations : R30C3H7OO+R3O2H=>C3H7OOH+O2 2.0E+11 0.0 -1300.0 ! DI 1311 CN R31C4H9OO+R3O2H=>C4H9OOH+O2 2.0E+11 0.0 -1300.0 ! DI 1312 CN R32C7H15OO+R3O2H=>C7H15OOH+O2 2.0E+11 0.0 -1300.0 ! DI 1313 CN R33C7H15OO+R3O2H=>C7H15OOH+O2 2.0E+11 0.0 -1300.0 ! DI 1314 CN R34C7H15OO+R3O2H=>C7H15OOH+O2 2.0E+11 0.0 -1300.0 ! DI 1315 CN R35C7H15OO+R3O2H=>C7H15OOH+O2 2.0E+11 0.0 -1300.0 ! DI 1316 CN R37C5H11OOO+R3O2H=>C5H11OOOH+O2 2.0E+11 0.0 -1300.0 ! DI 1317 CN R38C5H11OOO+R3O2H=>C5H11OOOH+O2 2.0E+11 0.0 -1300.0 ! DI 1318 CN R40C6H13OOO+R3O2H=>C6H13OOOH+O2 2.0E+11 0.0 -1300.0 ! DI 1319 CN R41C6H13OOO+R3O2H=>C6H13OOOH+O2 2.0E+11 0.0 -1300.0 ! DI 1320 CN R42C6H13OOO+R3O2H=>C6H13OOOH+O2 2.0E+11 0.0 -1300.0 ! DI 1321 CN R67C5H11OO+R3O2H=>C5H11OOH+O2 2.0E+11 0.0 -1300.0 ! DI 1322 CN R72C4H9OO+R3O2H=>C4H9OOH+O2 2.0E+11 0.0 -1300.0 ! DI 1323 CN R122C5H11OO+R3O2H=>C5H11OOH+O2 2.0E+11 0.0 -1300.0 ! DI 1324 CN R198C4H9OO+R3O2H=>C4H9OOH+O2 2.0E+11 0.0 -1300.0 ! DI 1325 CN R204C5H11OO+R3O2H=>C5H11OOH+O2 2.0E+11 0.0 -1300.0 ! DI 1326 CN R218C3H7OO+R3O2H=>C3H7OOH+O2 2.0E+11 0.0 -1300.0 ! DI 1327 CN R249C4H9OO+R3O2H=>C4H9OOH+O2 2.0E+11 0.0 -1300.0 ! DI 1328 CN R264C4H8OHOO+R3O2H=>C4H8OHOOH+O2 2.0E+11 0.0 -1300.0 ! DI 1329 CN ! ------------------- ! SECONDARY MECHANISM ! ------------------- ! Hydroperoxide decomposition C3H5OOHY=>R2OH+HCHO+R10C2H3V 7.0E+14 0.0 42000.0 ! DKH 1981 C6H11OOHZ=>R2OH+CH3CHO+C2H4Z+R10C2H3V 7.0E+14 0.0 42000.0 ! DKH 1982 C4H7OOHY=>R2OH+CH3CHO+R10C2H3V 7.0E+14 0.0 42000.0 ! DKH 1983 C5H9OOHZ=>R2OH+HCHO+C2H4Z+R10C2H3V 7.0E+14 0.0 42000.0 ! DKH 1984 C4H9OOH=>R2OH+CH3CHO+R11C2H5 7.0E+14 0.0 42000.0 ! DKH 1985 C3H7OOH=>R2OH+HCHO+R11C2H5 7.0E+14 0.0 42000.0 ! DKH 1986 C7H15OOH=>R2OH+HCHO+2C2H4Z+R11C2H5 7.0E+14 0.0 42000.0 ! DKH 1987 C5H11OOH=>R2OH+HCHO+C2H4Z+R11C2H5 7.0E+14 0.0 42000.0 ! DKH 1988 C6H13OOOH=>R2OH+2HCHO+R11C2H5+C2H4Z 7.0E+14 0.0 42000.0 C5H9OOOHY=>R2OH+HCHO+CH3CHO+R10C2H3V 7.0E+14 0.0 42000.0 C5H11OOOH=>R2OH+2HCHO+R4CH3+C2H4Z 7.0E+14 0.0 42000.0 C4H7OOOHY=>R2OH+2HCHO+R10C2H3V 7.0E+14 0.0 42000.0 ! Dihydroperoxide decomposition C4H6O4H2Y=>R2OH+R2OH+HCHO+C2H2+HCHO 7.0E+14 0.0 42000.0 ! DKD 1989 C4H6O4H2Y=>R2OH+R2OH+CH2COZ+CH3CHO 7.0E+14 0.0 42000.0 ! DKD 1990 C4H6O4H2Y=>R2OH+R3O2H+CH2COZ+C2H4Z 7.0E+14 0.0 42000.0 ! DKD 1991 ! Ketohydroperoxide decomposition C2H5COOOH=>R2OH+HCHO+B2CO+R4CH3 7.0E+14 0.0 42000.0 ! DK1 1992 C6H13COOOH=>R2OH+HCHO+B2CO+2C2H4Z+R4CH3 7.0E+14 0.0 42000.0 ! DK1 1993 C3H7COOOH=>R2OH+HCHO+B2CO+R11C2H5 7.0E+14 0.0 42000.0 ! DK1 1994 C4H9COOOH=>R2OH+HCHO+B2CO+C2H4Z+R4CH3 7.0E+14 0.0 42000.0 ! DK1 1995 C5H11OCOOOH=>R2OH+2CH3CHO+B2CO+R4CH3 7.0E+14 0.0 42000.0 ! DK1 ether ! Aldohydroperoxide decomposition C2H4CHOOOH=>R2OH+CH3CHO+R5CHO 7.0E+14 0.0 42000.0 ! DK2 1996 C3H6CHOOOH=>R2OH+CH3CHO+R13CH2CHO 7.0E+14 0.0 42000.0 ! DK2 1997 C6H12CHOOOH=>R2OH+CH3CHO+2C2H4Z+R5CHO 7.0E+14 0.0 42000.0 ! DK2 1998 C4H8CHOOOH=>R2OH+CH3CHO+C2H4Z+R5CHO 7.0E+14 0.0 42000.0 ! DK2 1999 C4H8OCHOOOH=>R2OH+2CH3CHO+R5CHO 7.0E+14 0.0 42000.0 ! DK2 ether C5H10OCHOOOH=>R2OH+2CH3CHO+R13CH2CHO 7.0E+14 0.0 42000.0 ! DK2 ether ! Hydroperoxy ring decomposition C3H5O#3OOH=>R2OH+HCHO+R13CH2CHO 7.0E+14 0.0 42000.0 ! DHC 2000 C3H5O#4OOH=>R2OH+HCHO+R13CH2CHO 7.0E+14 0.0 42000.0 ! DHC 2001 C4H7O#3OOH=>R2OH+HCHO+R5CHO+C2H4Z 7.0E+14 0.0 42000.0 ! DHC 2002 C4H7O#4OOH=>R2OH+HCHO+R5CHO+C2H4Z 7.0E+14 0.0 42000.0 ! DHC 2003 C4H7O#5OOH=>R2OH+HCHO+R5CHO+C2H4Z 7.0E+14 0.0 42000.0 ! DHC 2004 C7H13O#3OOH=>R2OH+HCHO+R13CH2CHO+2C2H4Z 7.0E+14 0.0 42000.0 ! DHC 2005 C7H13O#4OOH=>R2OH+HCHO+R13CH2CHO+2C2H4Z 7.0E+14 0.0 42000.0 ! DHC 2006 C7H13O#5OOH=>R2OH+HCHO+R13CH2CHO+2C2H4Z 7.0E+14 0.0 42000.0 ! DHC 2007 C7H13O#6OOH=>R2OH+HCHO+R13CH2CHO+2C2H4Z 7.0E+14 0.0 42000.0 ! DHC 2008 C5H9O#3OOH=>R2OH+HCHO+R13CH2CHO+C2H4Z 7.0E+14 0.0 42000.0 ! DHC 2009 C5H9O#4OOH=>R2OH+HCHO+R13CH2CHO+C2H4Z 7.0E+14 0.0 42000.0 ! DHC 2010 C5H9O#5OOH=>R2OH+HCHO+R13CH2CHO+C2H4Z 7.0E+14 0.0 42000.0 ! DHC 2011 C5H9O#6OOH=>R2OH+HCHO+R13CH2CHO+C2H4Z 7.0E+14 0.0 42000.0 ! DHC 2012 ! Alcane reactions C3H8+R1H=>H2+R4CH3+C2H4Z 2.7E+07 2.0 5000.0 ! ALC 2013 C3H8+R2OH=>H2O+R4CH3+C2H4Z 7.8E+06 2.0 -765.0 ! ALC 2014 C3H8+R3O2H=>H2O2+R4CH3+C2H4Z 1.2E+12 0.0 15500.0 ! ALC 2015 C3H8+R4CH3=>CH4+R4CH3+C2H4Z 6.0E+11 0.0 9600.0 ! ALC 2016 C3H8+R11C2H5=>C2H6+R4CH3+C2H4Z 6.0E+11 0.0 11000.0 ! ALC 2017 C4H10+R1H=>H2+R11C2H5+C2H4Z 2.7E+07 2.0 5000.0 ! ALC 2018 C4H10+R2OH=>H2O+R11C2H5+C2H4Z 7.8E+06 2.0 -765.0 ! ALC 2019 C4H10+R3O2H=>H2O2+R11C2H5+C2H4Z 1.2E+12 0.0 15500.0 ! ALC 2020 C4H10+R4CH3=>CH4+R11C2H5+C2H4Z 6.0E+11 0.0 9600.0 ! ALC 2021 C4H10+R11C2H5=>C2H6+R11C2H5+C2H4Z 6.0E+11 0.0 11000.0 ! ALC 2022 C5H12+R1H=>H2+R4CH3+2C2H4Z 2.7E+07 2.0 5000.0 ! ALC 2023 C5H12+R2OH=>H2O+R4CH3+2C2H4Z 7.8E+06 2.0 -765.0 ! ALC 2024 C5H12+R3O2H=>H2O2+R4CH3+2C2H4Z 1.2E+12 0.0 15500.0 ! ALC 2025 C5H12+R4CH3=>CH4+R4CH3+2C2H4Z 6.0E+11 0.0 9600.0 ! ALC 2026 C5H12+R11C2H5=>C2H6+R4CH3+2C2H4Z 6.0E+11 0.0 11000.0 ! ALC 2027 C6H14+R1H=>H2+R11C2H5+2C2H4Z 2.7E+07 2.0 5000.0 ! ALC 2028 C6H14+R2OH=>H2O+R11C2H5+2C2H4Z 7.8E+06 2.0 -765.0 ! ALC 2029 C6H14+R3O2H=>H2O2+R11C2H5+2C2H4Z 1.2E+12 0.0 15500.0 ! ALC 2030 C6H14+R4CH3=>CH4+R11C2H5+2C2H4Z 6.0E+11 0.0 9600.0 ! ALC 2031 C6H14+R11C2H5=>C2H6+R11C2H5+2C2H4Z 6.0E+11 0.0 11000.0 ! ALC 2032 C8H18+R1H=>H2+R11C2H5+3C2H4Z 2.7E+07 2.0 5000.0 ! ALC 2033 C8H18+R2OH=>H2O+R11C2H5+3C2H4Z 7.8E+06 2.0 -765.0 ! ALC 2034 C8H18+R3O2H=>H2O2+R11C2H5+3C2H4Z 1.2E+12 0.0 15500.0 ! ALC 2035 C8H18+R4CH3=>CH4+R11C2H5+3C2H4Z 6.0E+11 0.0 9600.0 ! ALC 2036 C8H18+R11C2H5=>C2H6+R11C2H5+3C2H4Z 6.0E+11 0.0 11000.0 ! ALC 2037 ! O-ring decomposition C3H6O#3+R1H=>H2+CH2COZ+R4CH3 2.7E+07 2.0 5000.0 ! ??? 2038 C3H6O#3+R2OH=>H2O+CH2COZ+R4CH3 7.8E+06 2.0 -765.0 ! ??? 2039 C3H6O#3+R3O2H=>H2O2+CH2COZ+R4CH3 1.2E+12 0.0 15500.0 ! ??? 2040 C3H6O#3+R4CH3=>CH4+CH2COZ+R4CH3 6.0E+11 0.0 9600.0 ! ??? 2041 C3H6O#3+R11C2H5=>C2H6+CH2COZ+R4CH3 6.0E+11 0.0 11000.0 ! ??? 2042 C4H8O#3+R1H=>H2+CH2COZ+R11C2H5 2.7E+07 2.0 5000.0 ! ??? 2043 C4H8O#3+R2OH=>H2O+CH2COZ+R11C2H5 7.8E+06 2.0 -765.0 ! ??? 2044 C4H8O#3+R3O2H=>H2O2+CH2COZ+R11C2H5 1.2E+12 0.0 15500.0 ! ??? 2045 C4H8O#3+R4CH3=>CH4+CH2COZ+R11C2H5 6.0E+11 0.0 9600.0 ! ??? 2046 C4H8O#3+R11C2H5=>C2H6+CH2COZ+R11C2H5 6.0E+11 0.0 11000.0 ! ??? 2047 C7H14O#3+R1H=>H2+CH2COZ+R4CH3+2C2H4Z 2.7E+07 2.0 5000.0 ! ??? 2048 C7H14O#3+R2OH=>H2O+CH2COZ+R4CH3+2C2H4Z 7.8E+06 2.0 -765.0 ! ??? 2049 C7H14O#3+R3O2H=>H2O2+CH2COZ+R4CH3+2C2H4Z 1.2E+12 0.0 15500.0 ! ??? 2050 C7H14O#3+R4CH3=>CH4+CH2COZ+R4CH3+2C2H4Z 6.0E+11 0.0 9600.0 ! ??? 2051 C7H14O#3+R11C2H5=>C2H6+CH2COZ+R4CH3+2C2H4Z 6.0E+11 0.0 11000.0 ! ??? 2052 C5H10O#3+R1H=>H2+CH2COZ+R4CH3+C2H4Z 2.7E+07 2.0 5000.0 ! ??? 2053 C5H10O#3+R2OH=>H2O+CH2COZ+R4CH3+C2H4Z 7.8E+06 2.0 -765.0 ! ??? 2054 C5H10O#3+R3O2H=>H2O2+CH2COZ+R4CH3+C2H4Z 1.2E+12 0.0 15500.0 ! ??? 2055 C5H10O#3+R4CH3=>CH4+CH2COZ+R4CH3+C2H4Z 6.0E+11 0.0 9600.0 ! ??? 2056 C5H10O#3+R11C2H5=>C2H6+CH2COZ+R4CH3+C2H4Z 6.0E+11 0.0 11000.0 ! ??? 2057 C6H12O#3+R1H=>H2+CH2COZ+R11C2H5+C2H4Z 2.7E+07 2.0 5000.0 ! ??? 2058 C6H12O#3+R2OH=>H2O+CH2COZ+R11C2H5+C2H4Z 7.8E+06 2.0 -765.0 ! ??? 2059 C6H12O#3+R3O2H=>H2O2+CH2COZ+R11C2H5+C2H4Z 1.2E+12 0.0 15500.0 ! ??? 2060 C6H12O#3+R4CH3=>CH4+CH2COZ+R11C2H5+C2H4Z 6.0E+11 0.0 9600.0 ! ??? 2061 C6H12O#3+R11C2H5=>C2H6+CH2COZ+R11C2H5+C2H4Z 6.0E+11 0.0 11000.0 ! ??? 2062 ! Metatheses of oxiranes and furanes C3H6O#4+R1H=>H2+.C3H5O#4 2.7E+07 2.0 5000.0 ! ??? 2063 C3H6O#4+R2OH=>H2O+.C3H5O#4 7.8E+06 2.0 -765.0 ! ??? 2064 C3H6O#4+R3O2H=>H2O2+.C3H5O#4 1.2E+12 0.0 15500.0 ! ??? 2065 C3H6O#4+R4CH3=>CH4+.C3H5O#4 6.0E+11 0.0 9600.0 ! ??? 2066 C3H6O#4+R11C2H5=>C2H6+.C3H5O#4 6.0E+11 0.0 11000.0 ! ??? 2067 C4H8O#4+R1H=>H2+.C4H7O#4 2.7E+07 2.0 5000.0 ! ??? 2068 C4H8O#4+R2OH=>H2O+.C4H7O#4 7.8E+06 2.0 -765.0 ! ??? 2069 C4H8O#4+R3O2H=>H2O2+.C4H7O#4 1.2E+12 0.0 15500.0 ! ??? 2070 C4H8O#4+R4CH3=>CH4+.C4H7O#4 6.0E+11 0.0 9600.0 ! ??? 2071 C4H8O#4+R11C2H5=>C2H6+.C4H7O#4 6.0E+11 0.0 11000.0 ! ??? 2072 C4H8O#5+R1H=>H2+.C4H7O#5 2.7E+07 2.0 5000.0 ! ??? 2073 C4H8O#5+R2OH=>H2O+.C4H7O#5 7.8E+06 2.0 -765.0 ! ??? 2074 C4H8O#5+R3O2H=>H2O2+.C4H7O#5 1.2E+12 0.0 15500.0 ! ??? 2075 C4H8O#5+R4CH3=>CH4+.C4H7O#5 6.0E+11 0.0 9600.0 ! ??? 2076 C4H8O#5+R11C2H5=>C2H6+.C4H7O#5 6.0E+11 0.0 11000.0 ! ??? 2077 C7H14O#4+R1H=>H2+.C7H13O#4 2.7E+07 2.0 5000.0 ! ??? 2078 C7H14O#4+R2OH=>H2O+.C7H13O#4 7.8E+06 2.0 -765.0 ! ??? 2079 C7H14O#4+R3O2H=>H2O2+.C7H13O#4 1.2E+12 0.0 15500.0 ! ??? 2080 C7H14O#4+R4CH3=>CH4+.C7H13O#4 6.0E+11 0.0 9600.0 ! ??? 2081 C7H14O#4+R11C2H5=>C2H6+.C7H13O#4 6.0E+11 0.0 11000.0 ! ??? 2082 C7H14O#5+R1H=>H2+.C7H13O#5 2.7E+07 2.0 5000.0 ! ??? 2083 C7H14O#5+R2OH=>H2O+.C7H13O#5 7.8E+06 2.0 -765.0 ! ??? 2084 C7H14O#5+R3O2H=>H2O2+.C7H13O#5 1.2E+12 0.0 15500.0 ! ??? 2085 C7H14O#5+R4CH3=>CH4+.C7H13O#5 6.0E+11 0.0 9600.0 ! ??? 2086 C7H14O#5+R11C2H5=>C2H6+.C7H13O#5 6.0E+11 0.0 11000.0 ! ??? 2087 C7H14O#6+R1H=>H2+.C7H13O#6 2.7E+07 2.0 5000.0 ! ??? 2088 C7H14O#6+R2OH=>H2O+.C7H13O#6 7.8E+06 2.0 -765.0 ! ??? 2089 C7H14O#6+R3O2H=>H2O2+.C7H13O#6 1.2E+12 0.0 15500.0 ! ??? 2090 C7H14O#6+R4CH3=>CH4+.C7H13O#6 6.0E+11 0.0 9600.0 ! ??? 2091 C7H14O#6+R11C2H5=>C2H6+.C7H13O#6 6.0E+11 0.0 11000.0 ! ??? 2092 C5H10O#4+R1H=>H2+.C5H9O#4 2.7E+07 2.0 5000.0 ! ??? 2093 C5H10O#4+R2OH=>H2O+.C5H9O#4 7.8E+06 2.0 -765.0 ! ??? 2094 C5H10O#4+R3O2H=>H2O2+.C5H9O#4 1.2E+12 0.0 15500.0 ! ??? 2095 C5H10O#4+R4CH3=>CH4+.C5H9O#4 6.0E+11 0.0 9600.0 ! ??? 2096 C5H10O#4+R11C2H5=>C2H6+.C5H9O#4 6.0E+11 0.0 11000.0 ! ??? 2097 C5H10O#5+R1H=>H2+.C5H9O#5 2.7E+07 2.0 5000.0 ! ??? 2098 C5H10O#5+R2OH=>H2O+.C5H9O#5 7.8E+06 2.0 -765.0 ! ??? 2099 C5H10O#5+R3O2H=>H2O2+.C5H9O#5 1.2E+12 0.0 15500.0 ! ??? 2100 C5H10O#5+R4CH3=>CH4+.C5H9O#5 6.0E+11 0.0 9600.0 ! ??? 2101 C5H10O#5+R11C2H5=>C2H6+.C5H9O#5 6.0E+11 0.0 11000.0 ! ??? 2102 C5H10O#6+R1H=>H2+.C5H9O#6 2.7E+07 2.0 5000.0 ! ??? 2103 C5H10O#6+R2OH=>H2O+.C5H9O#6 7.8E+06 2.0 -765.0 ! ??? 2104 C5H10O#6+R3O2H=>H2O2+.C5H9O#6 1.2E+12 0.0 15500.0 ! ??? 2105 C5H10O#6+R4CH3=>CH4+.C5H9O#6 6.0E+11 0.0 9600.0 ! ??? 2106 C5H10O#6+R11C2H5=>C2H6+.C5H9O#6 6.0E+11 0.0 11000.0 ! ??? 2107 ! decompositions of cyclo-ether radicals .C3H5O#4=>R5CHO+C2H4Z 5.0E+13 0.0 24800.0 ! ??? 2108 .C4H7O#4=>R13CH2CHO+C2H4Z 5.0E+13 0.0 24800.0 ! ??? 2109 .C4H7O#5=>R13CH2CHO+C2H4Z 5.0E+13 0.0 24800.0 ! ??? 2110 .C7H13O#4=>R5CHO+3C2H4Z 5.0E+13 0.0 24800.0 ! ??? 2111 .C7H13O#5=>R5CHO+3C2H4Z 5.0E+13 0.0 24800.0 ! ??? 2112 .C7H13O#6=>R5CHO+3C2H4Z 5.0E+13 0.0 24800.0 ! ??? 2113 .C5H9O#4=>R5CHO+2C2H4Z 5.0E+13 0.0 24800.0 ! ??? 2114 .C5H9O#5=>R5CHO+2C2H4Z 5.0E+13 0.0 24800.0 ! ??? 2115 .C5H9O#6=>R5CHO+2C2H4Z 5.0E+13 0.0 24800.0 ! ??? 2116 ! Addition of oxygen on cyclo-ether radicals .C3H5O#4+O2=>.OOC3H5O#4 2.2E+19 -2.5 0.0 ! ??? 2117 .C4H7O#4+O2=>.OOC4H7O#4 2.2E+19 -2.5 0.0 ! ??? 2118 .C4H7O#5+O2=>.OOC4H7O#5 2.2E+19 -2.5 0.0 ! ??? 2119 .C7H13O#4+O2=>.OOC7H13O#4 2.2E+19 -2.5 0.0 ! ??? 2120 .C7H13O#5+O2=>.OOC7H13O#5 2.2E+19 -2.5 0.0 ! ??? 2121 .C7H13O#6+O2=>.OOC7H13O#6 2.2E+19 -2.5 0.0 ! ??? 2122 .C5H9O#4+O2=>.OOC5H9O#4 2.2E+19 -2.5 0.0 ! ??? 2123 .C5H9O#5+O2=>.OOC5H9O#5 2.2E+19 -2.5 0.0 ! ??? 2124 .C5H9O#6+O2=>.OOC5H9O#6 2.2E+19 -2.5 0.0 ! ??? 2125 .OOC3H5O#4=>.C3H5O#4+ O2 5.0E+22 -2.5 36000.0 ! ??? 2126 .OOC4H7O#4=>.C4H7O#4+ O2 5.0E+22 -2.5 36000.0 ! ??? 2127 .OOC4H7O#5=>.C4H7O#5+ O2 5.0E+22 -2.5 36000.0 ! ??? 2128 .OOC7H13O#4=>.C7H13O#4+ O2 5.0E+22 -2.5 36000.0 ! ??? 2129 .OOC7H13O#5=>.C7H13O#5+ O2 5.0E+22 -2.5 36000.0 ! ??? 2130 .OOC7H13O#6=>.C7H13O#6+ O2 5.0E+22 -2.5 36000.0 ! ??? 2131 .OOC5H9O#4=>.C5H9O#4+ O2 5.0E+22 -2.5 36000.0 ! ??? 2132 .OOC5H9O#5=>.C5H9O#5+ O2 5.0E+22 -2.5 36000.0 ! ??? 2133 .OOC5H9O#6=>.C5H9O#6+ O2 5.0E+22 -2.5 36000.0 ! ??? 2134 ! Isomerization of peroxy-radicals .OOC3H5O#4=>.C3H4O#4OOH 8.0E+13 0.0 25500.0 ! ??? 2135 .OOC4H7O#4=>.C4H6O#4OOH 8.0E+13 0.0 25500.0 ! ??? 2136 .OOC4H7O#5=>.C4H6O#5OOH 8.0E+13 0.0 25500.0 ! ??? 2137 .OOC7H13O#4=>.C7H12O#4OOH 8.0E+13 0.0 25500.0 ! ??? 2138 .OOC7H13O#5=>.C7H12O#5OOH 8.0E+13 0.0 25500.0 ! ??? 2139 .OOC7H13O#6=>.C7H12O#6OOH 8.0E+13 0.0 25500.0 ! ??? 2140 .OOC5H9O#4=>.C5H8O#4OOH 8.0E+13 0.0 25500.0 ! ??? 2141 .OOC5H9O#5=>.C5H8O#5OOH 8.0E+13 0.0 25500.0 ! ??? 2142 .OOC5H9O#6=>.C5H8O#6OOH 8.0E+13 0.0 25500.0 ! ??? 2143 .C3H4O#4OOH=>.OOC3H5O#4 4.8E+12 0.0 19000.0 ! ??? 2144 .C4H6O#4OOH=>.OOC4H7O#4 4.8E+12 0.0 19000.0 ! ??? 2145 .C4H6O#5OOH=>.OOC4H7O#5 4.8E+12 0.0 19000.0 ! ??? 2146 .C7H12O#4OOH=>.OOC7H13O#4 4.8E+12 0.0 19000.0 ! ??? 2147 .C7H12O#5OOH=>.OOC7H13O#5 4.8E+12 0.0 19000.0 ! ??? 2148 .C7H12O#6OOH=>.OOC7H13O#6 4.8E+12 0.0 19000.0 ! ??? 2149 .C5H8O#4OOH=>.OOC5H9O#4 4.8E+12 0.0 19000.0 ! ??? 2150 .C5H8O#5OOH=>.OOC5H9O#5 4.8E+12 0.0 19000.0 ! ??? 2151 .C5H8O#6OOH=>.OOC5H9O#6 4.8E+12 0.0 19000.0 ! ??? 2152 !Addition of oxygen on cyclo-peroxy radicals .C3H4O#4OOH+O2=>.OOC3H4O#4OOH 2.2E+19 -2.5 0.0 ! ??? 2153 .C4H6O#4OOH+O2=>.OOC4H6O#4OOH 2.2E+19 -2.5 0.0 ! ??? 2154 .C4H6O#5OOH+O2=>.OOC4H6O#5OOH 2.2E+19 -2.5 0.0 ! ??? 2155 .C7H12O#4OOH+O2=>.OOC7H12O#4OOH 2.2E+19 -2.5 0.0 ! ??? 2156 .C7H12O#5OOH+O2=>.OOC7H12O#5OOH 2.2E+19 -2.5 0.0 ! ??? 2157 .C7H12O#6OOH+O2=>.OOC7H12O#6OOH 2.2E+19 -2.5 0.0 ! ??? 2158 .C5H8O#4OOH+O2=>.OOC5H8O#4OOH 2.2E+19 -2.5 0.0 ! ??? 2159 .C5H8O#5OOH+O2=>.OOC5H8O#5OOH 2.2E+19 -2.5 0.0 ! ??? 2160 .C5H8O#6OOH+O2=>.OOC5H8O#6OOH 2.2E+19 -2.5 0.0 ! ??? 2161 .OOC3H4O#4OOH=>.C3H4O#4OOH+ O2 5.0E+22 -2.5 36000.0 ! ??? 2162 .OOC4H6O#4OOH=>.C4H6O#4OOH+ O2 5.0E+22 -2.5 36000.0 ! ??? 2163 .OOC4H6O#5OOH=>.C4H6O#5OOH+ O2 5.0E+22 -2.5 36000.0 ! ??? 2164 .OOC7H12O#4OOH=>.C7H12O#4OOH+ O2 5.0E+22 -2.5 36000.0 ! ??? 2165 .OOC7H12O#5OOH=>.C7H12O#5OOH+ O2 5.0E+22 -2.5 36000.0 ! ??? 2166 .OOC7H12O#6OOH=>.C7H12O#6OOH+ O2 5.0E+22 -2.5 36000.0 ! ??? 2167 .OOC5H8O#4OOH=>.C5H8O#4OOH+ O2 5.0E+22 -2.5 36000.0 ! ??? 2168 .OOC5H8O#5OOH=>.C5H8O#5OOH+ O2 5.0E+22 -2.5 36000.0 ! ??? 2169 .OOC5H8O#6OOH=>.C5H8O#6OOH+ O2 5.0E+22 -2.5 36000.0 ! ??? 2170 ! Formation of cyclo-ether ketohydroperoxydes .OOC3H4O#4OOH=>R2OH+C2H3O#4COOOH 1.0E+09 0.0 7500.0 ! ??? 2171 .OOC4H6O#4OOH=>R2OH+C3H5O#4COOOH 1.0E+09 0.0 7500.0 ! ??? 2172 .OOC4H6O#5OOH=>R2OH+C3H5O#5COOOH 1.0E+09 0.0 7500.0 ! ??? 2173 .OOC7H12O#4OOH=>R2OH+C6H11O#4COOOH 1.0E+09 0.0 7500.0 ! ??? 2174 .OOC7H12O#5OOH=>R2OH+C6H11O#5COOOH 1.0E+09 0.0 7500.0 ! ??? 2175 .OOC7H12O#6OOH=>R2OH+C6H11O#6COOOH 1.0E+09 0.0 7500.0 ! ??? 2176 .OOC5H8O#4OOH=>R2OH+C4H7O#4COOOH 1.0E+09 0.0 7500.0 ! ??? 2177 .OOC5H8O#5OOH=>R2OH+C4H7O#5COOOH 1.0E+09 0.0 7500.0 ! ??? 2178 .OOC5H8O#6OOH=>R2OH+C4H7O#6COOOH 1.0E+09 0.0 7500.0 ! ??? 2179 ! Decomposition of cyclo-ether ketohydroperoxydes C2H3O#4COOOH=>R2OH+CO2+R13CH2CHO 7.0E+14 0.0 42000.0 ! ??? 2180 C3H5O#4COOOH=>R2OH+CO2+R5CHO+C2H4Z 7.0E+14 0.0 42000.0 ! ??? 2181 C3H5O#5COOOH=>R2OH+CO2+R5CHO+C2H4Z 7.0E+14 0.0 42000.0 ! ??? 2182 C6H11O#4COOOH=>R2OH+CO2+R13CH2CHO+2C2H4Z 7.0E+14 0.0 42000.0 ! ??? 2183 C6H11O#5COOOH=>R2OH+CO2+R13CH2CHO+2C2H4Z 7.0E+14 0.0 42000.0 ! ??? 2184 C6H11O#6COOOH=>R2OH+CO2+R13CH2CHO+2C2H4Z 7.0E+14 0.0 42000.0 ! ??? 2185 C4H7O#4COOOH=>R2OH+CO2+R13CH2CHO+C2H4Z 7.0E+14 0.0 42000.0 ! ??? 2186 C4H7O#5COOOH=>R2OH+CO2+R13CH2CHO+C2H4Z 7.0E+14 0.0 42000.0 ! ??? 2187 C4H7O#6COOOH=>R2OH+CO2+R13CH2CHO+C2H4Z 7.0E+14 0.0 42000.0 ! ??? 2188 ! Olefin reactions to product products of the base C3H6Y+R1H=>C2H4Z+R4CH3 7.2E+12 0.0 2900.0 ! ROL 1786 C3H6Y+R4CH3=>C2H4Z+R11C2H5 9.6E+10 0.0 8000.0 ! ROL 1787 C4H8Y+R1H=>C2H4Z+R11C2H5 7.2E+12 0.0 2900.0 ! ROL 208 C4H8Y+R1H=>C3H6Y+R4CH3 7.2E+12 0.0 1300.0 ! ROL 208' C4H8Y+R4CH3=>C3H6Y+R11C2H5 9.6E+10 0.0 8000.0 ! ROL 209 C7H14Z+R1H=>3C2H4Z+R4CH3 7.2E+12 0.0 2900.0 ! ROL 210 C7H14Z+R1H=>C3H6Y+R11C2H5+C2H4Z 7.2E+12 0.0 1300.0 ! ROL 210' C7H14Z+R4CH3=>C3H6Y+R4CH3+2C2H4Z 9.6E+10 0.0 8000.0 ! ROL 211 C6H12Z+R1H=>2C2H4Z+R11C2H5 7.2E+12 0.0 2900.0 ! ROL 212 C6H12Z+R1H=>C3H6Y+R4CH3+C2H4Z 7.2E+12 0.0 1300.0 ! ROL 212' C6H12Z+R4CH3=>C3H6Y+R11C2H5+C2H4Z 9.6E+10 0.0 8000.0 ! ROL 213 C5H10Z+R1H=>2C2H4Z+R4CH3 7.2E+12 0.0 2900.0 ! ROL 218 C5H10Z+R1H=>C3H6Y+R11C2H5 7.2E+12 0.0 1300.0 ! ROL 218' C5H10Z+R4CH3=>C3H6Y+R4CH3+C2H4Z 9.6E+10 0.0 8000.0 ! ROL 219 ! olefin to aldehydes C3H6Y+R2OH=>R4CH3+CH3CHO 1.4E+12 0.0 -900.0 ! ALD 179 C4H8Y+R2OH=>R4CH3+C2H5CHO 1.4E+12 0.0 -900.0 ! ALD 180 C7H14Z+R2OH=>R4CH3+C5H11CHO 1.4E+12 0.0 -900.0 ! ALD 181 C6H12Z+R2OH=>R4CH3+C4H9CHO 1.4E+12 0.0 -900.0 ! ALD 183 C5H10Z+R2OH=>R4CH3+C3H7CHO 1.4E+12 0.0 -900.0 ! ALD 184 ! olefin to alkohols C4H8Y+R2OH=>HCHO+C2H4Z+R4CH3 1.4E+12 0.0 -900.0 ! FOH 185 C7H14Z+R2OH=>HCHO+2C2H4Z+R11C2H5 1.4E+12 0.0 -900.0 ! FOH 186 C6H12Z+R2OH=>HCHO+2C2H4Z+R4CH3 1.4E+12 0.0 -900.0 ! FOH 188 C5H10Z+R2OH=>HCHO+C2H4Z+R11C2H5 1.4E+12 0.0 -900.0 ! FOH 189 ! olefin to dienes ! reactions ajoutees pour augmenter la formation du butadiene ! les olefines ne donnent plus un diene par perte de CH3 mais que du butadiene ! valeurs cinetiques modifiees par rapport a exgas C7H14Z+R1H=>H2+C4H6Z2+C2H4Z+R4CH3 8.9E+06 2.0 3000.0 ! FYZ 237 C7H14Z+R2OH=>H2O+C4H6Z2+C2H4Z+R4CH3 2.57E+06 2.0 -2700.0 ! FZZ 238 C7H14Z+R3O2H=>H2O2+C4H6Z2+C2H4Z+R4CH3 4.0E+11 0.0 13500.0 ! FZZ 239 C7H14Z+R4CH3=>CH4+C4H6Z2+C2H4Z+R4CH3 2.0E+11 0.0 7500.0 ! FZZ 240 C7H14Z+R11C2H5=>C2H6+C4H6Z2+C2H4Z+R4CH3 2.0E+11 0.0 9000.0 ! FZZ 241 C7H14Z+B1O=>R2OH+C4H6Z2+R4CH3+C2H4Z 4.0E+13 0.0 3200.0 C6H12Z+R1H=>H2+C4H6Z2+R11C2H5 8.9E+06 2.0 3000.0 ! FZZ 242 C6H12Z+R2OH=>H2O+C4H6Z2+R11C2H5 2.57E+06 2.0 -2700.0 ! FZZ 243 C6H12Z+R3O2H=>H2O2+C4H6Z2+R11C2H5 4.0E+11 0.0 13500.0 ! FZZ 244 C6H12Z+R4CH3=>CH4+C4H6Z2+R11C2H5 2.0E+11 0.0 7500.0 ! FZZ 245 C6H12Z+R11C2H5=>C2H6+C4H6Z2+R11C2H5 2.0E+11 0.0 9000.0 ! FZZ 246 C6H12Z+B1O=>R2OH+C4H6Z2+R11C2H5 4.0E+13 0.0 3200.0 C5H10Z+R1H=>H2+R4CH3+C4H6Z2 8.9E+06 2.0 3000.0 ! FZZ 257 C5H10Z+R2OH=>H2O+R4CH3+C4H6Z2 2.57E+06 2.0 -2700.0 ! FZZ 258 C5H10Z+R3O2H=>H2O2+R4CH3+C4H6Z2 4.0E+11 0.0 13500.0 ! FZZ 259 C5H10Z+R4CH3=>CH4+R4CH3+C4H6Z2 2.0E+11 0.0 7500.0 ! FZZ 260 C5H10Z+R11C2H5=>C2H6+R4CH3+C4H6Z2 2.0E+11 0.0 9000.0 ! FZZ 261 C5H10Z+B1O=>R2OH+C4H6Z2+R4CH3 4.0E+13 0.0 3200.0 ! epoxy formation C3H6Y+R3O2H=>R2OH+C3H6O#3 1.0E+12 0.0 14400.0 ! FCY 2223 C4H8Y+R3O2H=>R2OH+C4H8O#3 1.0E+12 0.0 14400.0 ! FCY 2224 C5H10Z+R3O2H=>R2OH+C5H10O#3 1.0E+12 0.0 14400.0 ! FCY 2225 C6H12Z+R3O2H=>R2OH+C6H12O#3 1.0E+12 0.0 14400.0 ! FCY 2226 C7H14Z+R3O2H=>R2OH+C7H14O#3 1.0E+12 0.0 14400.0 ! FCY 2227 ! Alkohol reactions C3H7OH+R1H=>H2+R2OH+C3H6Y 9.0E+06 2.0 5000.0 ! AL 1825 C3H7OH+R1H=>H2+R4CH3+CH3CHO 4.2E+06 2.0 2400.0 ! AL 1826 C3H7OH+R2OH=>H2O+R2OH+C3H6Y 1.3E+09 1.3 700.0 ! AL 1827 C3H7OH+R2OH=>H2O+R4CH3+CH3CHO 4.0E+12 0.0 443.0 ! AL 1828 C3H7OH+R3O2H=>H2O2+R2OH+C3H6Y 4.0E+11 0.0 15500.0 ! AL 1829 C3H7OH+R3O2H=>H2O2+R4CH3+CH3CHO 1.0E+12 0.0 14000.0 ! AL 1830 C3H7OH+R4CH3=>CH4+R2OH+C3H6Y 2.0E+11 0.0 9600.0 ! AL 1831 C3H7OH+R4CH3=>CH4+R4CH3+CH3CHO 1.0E+11 0.0 7600.0 ! AL 1832 C3H7OH+R11C2H5=>C2H6+R2OH+C3H6Y 2.0E+11 0.0 11000.0 ! AL 1833 C3H7OH+R11C2H5=>C2H6+R4CH3+CH3CHO 1.0E+11 0.0 9200.0 ! AL 1834 C4H9OH+R1H=>H2+R2OH+C4H8Y 9.0E+06 2.0 5000.0 ! AL 1835 C4H9OH+R1H=>H2+R4CH3+C2H5CHO 4.2E+06 2.0 2400.0 ! AL 1836 C4H9OH+R1H=>H2+R4CH3+C2H6CO 4.2E+06 2.0 2400.0 ! AL 1837 C4H9OH+R2OH=>H2O+R2OH+C4H8Y 1.3E+09 1.3 700.0 ! AL 1838 C4H9OH+R2OH=>H2O+R4CH3+C2H5CHO 4.0E+12 0.0 443.0 ! AL 1839 C4H9OH+R2OH=>H2O+R4CH3+C2H6CO 4.0E+12 0.0 443.0 ! AL 1840 C4H9OH+R3O2H=>H2O2+R2OH+C4H8Y 4.0E+11 0.0 15500.0 ! AL 1841 C4H9OH+R3O2H=>H2O2+R4CH3+C2H5CHO 1.0E+12 0.0 14000.0 ! AL 1842 C4H9OH+R3O2H=>H2O2+R4CH3+C2H6CO 1.0E+12 0.0 14000.0 ! AL 1843 C4H9OH+R4CH3=>CH4+R2OH+C4H8Y 2.0E+11 0.0 9600.0 ! AL 1844 C4H9OH+R4CH3=>CH4+R4CH3+C2H5CHO 1.0E+11 0.0 7600.0 ! AL 1845 C4H9OH+R4CH3=>CH4+R4CH3+C2H6CO 1.0E+11 0.0 7600.0 ! AL 1846 C4H9OH+R11C2H5=>C2H6+R2OH+C4H8Y 2.0E+11 0.0 11000.0 ! AL 1847 C4H9OH+R11C2H5=>C2H6+R4CH3+C2H5CHO 1.0E+11 0.0 9200.0 ! AL 1848 C4H9OH+R11C2H5=>C2H6+R4CH3+C2H6CO 1.0E+11 0.0 9200.0 ! AL 1849 C5H11OH+R1H=>H2+R2OH+C5H10Z 9.0E+06 2.0 5000.0 ! AL 768 C5H11OH+R1H=>H2+R4CH3+C3H7CHO 4.2E+06 2.0 2400.0 ! AL 769 C5H11OH+R1H=>H2+R4CH3+C3H8CO 4.2E+06 2.0 2400.0 ! AL 770 C5H11OH+R2OH=>H2O+R2OH+C5H10Z 1.3E+09 1.3 700.0 ! AL 771 C5H11OH+R2OH=>H2O+R4CH3+C3H7CHO 4.0E+12 0.0 443.0 ! AL 772 C5H11OH+R2OH=>H2O+R4CH3+C3H8CO 4.0E+12 0.0 443.0 ! AL 773 C5H11OH+R3O2H=>H2O2+R2OH+C5H10Z 4.0E+11 0.0 15500.0 ! AL 774 C5H11OH+R3O2H=>H2O2+R4CH3+C3H7CHO 1.0E+12 0.0 14000.0 ! AL 775 C5H11OH+R3O2H=>H2O2+R4CH3+C3H8CO 1.0E+12 0.0 14000.0 ! AL 776 C5H11OH+R4CH3=>CH4+R2OH+C5H10Z 2.0E+11 0.0 9600.0 ! AL 777 C5H11OH+R4CH3=>CH4+R4CH3+C3H7CHO 1.0E+11 0.0 7600.0 ! AL 778 C5H11OH+R4CH3=>CH4+R4CH3+C3H8CO 1.0E+11 0.0 7600.0 ! AL 779 C5H11OH+R11C2H5=>C2H6+R2OH+C5H10Z 2.0E+11 0.0 11000.0 ! AL 780 C5H11OH+R11C2H5=>C2H6+R4CH3+C3H7CHO 1.0E+11 0.0 9200.0 ! AL 781 C5H11OH+R11C2H5=>C2H6+R4CH3+C3H8CO 1.0E+11 0.0 9200.0 ! AL 782 C4H8OHOOH+R1H=>H2+R2OH+C4H7OOHY 9.0E+06 2.0 5000.0 ! AL 783 C4H8OHOOH+R1H=>H2+R4CH3+C2H4CHOOOH 4.2E+06 2.0 2400.0 ! AL 784 C4H8OHOOH+R1H=>H2+R4CH3+C2H5COOOH 4.2E+06 2.0 2400.0 ! AL 785 C4H8OHOOH+R2OH=>H2O+R2OH+C4H7OOHY 1.3E+09 1.3 700.0 ! AL 786 C4H8OHOOH+R2OH=>H2O+R4CH3+C2H4CHOOOH 4.0E+12 0.0 443.0 ! AL 787 C4H8OHOOH+R2OH=>H2O+R4CH3+C2H5COOOH 4.0E+12 0.0 443.0 ! AL 788 C4H8OHOOH+R3O2H=>H2O2+R2OH+C4H7OOHY 4.0E+11 0.0 15500.0 ! AL 789 C4H8OHOOH+R3O2H=>H2O2+R4CH3+C2H4CHOOOH 1.0E+12 0.0 14000.0 ! AL 790 C4H8OHOOH+R3O2H=>H2O2+R4CH3+C2H5COOOH 1.0E+12 0.0 14000.0 ! AL 791 C4H8OHOOH+R4CH3=>CH4+R2OH+C4H7OOHY 2.0E+11 0.0 9600.0 ! AL 792 C4H8OHOOH+R4CH3=>CH4+R4CH3+C2H4CHOOOH 1.0E+11 0.0 7600.0 ! AL 793 C4H8OHOOH+R4CH3=>CH4+R4CH3+C2H5COOOH 1.0E+11 0.0 7600.0 ! AL 794 C4H8OHOOH+R11C2H5=>C2H6+R2OH+C4H7OOHY 2.0E+11 0.0 11000.0 ! AL 795 C4H8OHOOH+R11C2H5=>C2H6+R4CH3+C2H4CHOOOH 1.0E+11 0.0 9200.0 ! AL 796 C4H8OHOOH+R11C2H5=>C2H6+R4CH3+C2H5COOOH 1.0E+11 0.0 9200.0 ! AL 797 ! Metathesis with YH C3H6Y+R1H=>.C3H5Y+H2 1.7E+05 2.5 2490.0 ! MES 2228 C3H6Y+R2OH=>.C3H5Y+H2O 3.1E+06 2.0 -300.0 ! MES 2229 C3H6Y+R3O2H=>.C3H5Y+H2O2 9.6E+03 2.6 13900.0 ! MES 2230 C3H6Y+R4CH3=>.C3H5Y+CH4 2.2E+00 3.5 5675.0 ! MES 2231 C3H6Y+R11C2H5=>.C3H5Y+C2H6 2.2E+00 3.5 6835.0 ! MES 2232 C4H8Y+R1H=>.C4H7Y+H2 1.7E+05 2.5 2490.0 ! MES 2233 C4H8Y+R2OH=>.C4H7Y+H2O 3.1E+06 2.0 -300.0 ! MES 2234 C4H8Y+R3O2H=>.C4H7Y+H2O2 9.6E+03 2.6 13900.0 ! MES 2235 C4H8Y+R4CH3=>.C4H7Y+CH4 2.2E+00 3.5 5675.0 ! MES 2236 C4H8Y+R11C2H5=>.C4H7Y+C2H6 2.2E+00 3.5 6835.0 ! MES 2237 C3H6Y+B1O=>.C3H5Y+R2OH 6.0E+10 0.7 7682.0 ! MES 2243 C4H8Y+B1O=>.C4H7Y+R2OH 6.0E+10 0.7 7682.0 ! MES 2244 ! Addition of .Y on YH .C3H5Y+C5H10Z=>R10C2H3V+3C2H4Z 6.0E+09 0.0 11400.0 ! ADY 2246 .C3H5Y+C4H8Y=>R4CH3+C2H2+2C2H4Z 6.0E+09 0.0 11400.0 ! ADY 2247 .C3H5Y+C3H6Y=>R10C2H3V+2C2H4Z 6.0E+09 0.0 11400.0 ! ADY 2248 .C4H7Y+C5H10Z=>R4CH3+C2H2+3C2H4Z 6.0E+09 0.0 11400.0 ! ADY 2249 .C4H7Y+C4H8Y=>R10C2H3V+3C2H4Z 6.0E+09 0.0 11400.0 ! ADY 2250 .C4H7Y+C3H6Y=>R4CH3+C2H2+2C2H4Z 6.0E+09 0.0 11400.0 ! ADY 2251 .C5H9Y+C5H10Z=>R10C2H3V+4C2H4Z 6.0E+09 0.0 11400.0 ! ADY 2252 .C5H9Y+C4H8Y=>R4CH3+C2H2+3C2H4Z 6.0E+09 0.0 11400.0 ! ADY 2253 .C5H9Y+C3H6Y=>R10C2H3V+3C2H4Z 6.0E+09 0.0 11400.0 ! ADY 2254 ! Aldehydes metathesis C2H5CHO+R1H=>H2+.COC2H5 4.0E+13 0.0 4200.0 ! ALD 2255 C2H5CHO+R2OH=>H2O+.COC2H5 4.2E+12 0.0 500.0 ! ALD 2256 C2H5CHO+R4CH3=>CH4+.COC2H5 2.0E-06 5.6 2500.0 ! ALD 2257 C2H5CHO+R11C2H5=>C2H6+.COC2H5 1.3E+12 0.0 8500.0 ! ALD 2258 C3H7CHO+R1H=>H2+.COC3H7 4.0E+13 0.0 4200.0 ! ALD 2259 C3H7CHO+R2OH=>H2O+.COC3H7 4.2E+12 0.0 500.0 ! ALD 2260 C3H7CHO+R4CH3=>CH4+.COC3H7 2.0E-06 5.6 2500.0 ! ALD 2261 C3H7CHO+R11C2H5=>C2H6+.COC3H7 1.3E+12 0.0 8500.0 ! ALD 2262 C4H9CHO+R1H=>H2+.COC4H9 4.0E+13 0.0 4200.0 ! ALD 2263 C4H9CHO+R2OH=>H2O+.COC4H9 4.2E+12 0.0 500.0 ! ALD 2264 C4H9CHO+R4CH3=>CH4+.COC4H9 2.0E-06 5.6 2500.0 ! ALD 2265 C4H9CHO+R11C2H5=>C2H6+.COC4H9 1.3E+12 0.0 8500.0 ! ALD 2266 C6H13CHO+R1H=>H2+.COC6H13 4.0E+13 0.0 4200.0 ! ALD 2267 C6H13CHO+R2OH=>H2O+.COC6H13 4.2E+12 0.0 500.0 ! ALD 2268 C6H13CHO+R4CH3=>CH4+.COC6H13 2.0E-06 5.6 2500.0 ! ALD 2269 C6H13CHO+R11C2H5=>C2H6+.COC6H13 1.3E+12 0.0 8500.0 ! ALD 2270 C5H11CHO+R1H=>H2+.COC5H11 4.0E+13 0.0 4200.0 ! ALD 2271 C5H11CHO+R2OH=>H2O+.COC5H11 4.2E+12 0.0 500.0 ! ALD 2272 C5H11CHO+R4CH3=>CH4+.COC5H11 2.0E-06 5.6 2500.0 ! ALD 2273 C5H11CHO+R11C2H5=>C2H6+.COC5H11 1.3E+12 0.0 8500.0 ! ALD 2274 ! Ketones reactions C3H8CO+R1H=>CH3CHO+R11C2H5 7.0E+00 4.0 1300.0 ! FCO 2275 C3H8CO+R4CH3=>CH3CHO+R4CH3+C2H4Z 3.0E+12 0.0 0.0 ! FCO 2276 C6H14CO+R1H=>C3H8CO+R4CH3+C2H4Z 7.0E+00 4.0 1300.0 ! FCO 2277 C6H14CO+R4CH3=>C3H8CO+R11C2H5+C2H4Z 3.0E+12 0.0 0.0 ! FCO 2278 C4H10CO+R1H=>C2H6CO+R11C2H5 7.0E+00 4.0 1300.0 ! FCO 2279 C4H10CO+R4CH3=>C2H6CO+R4CH3+C2H4Z 3.0E+12 0.0 0.0 ! FCO 2280 ! Acid formation C6H14CO+R2OH=>C3H7COOH+R4CH3+C2H4Z 6.0E+11 0.0 0.0 ! FAC 2281 C4H10CO+R2OH=>C2H5COOH+R11C2H5 6.0E+11 0.0 0.0 ! FAC 2282 ! Acid metathesis C3H7COOH+R1H=>.COOC3H7+H2 4.2E+06 2.1 4900.0 ! MAC 2283 C2H5COOH+R1H=>.COOC2H5+H2 4.2E+06 2.1 4900.0 ! MAC 2284 ! Ester metatesis ! Alkohol ene to dienes C5H9OHZ+R1H=>H2+R2OH+C5H8Z2 9.0E+06 2.0 5000.0 ! ROH 2285 C5H9OHZ+R2OH=>H2O+R2OH+C5H8Z2 1.3E+09 1.3 700.0 ! ROH 2286 C5H9OHZ+R3O2H=>H2O2+R2OH+C5H8Z2 4.0E+11 0.0 15500.0 ! ROH 2287 C5H9OHZ+R4CH3=>CH4+R2OH+C5H8Z2 2.0E+11 0.0 9600.0 ! ROH 2288 C5H9OHZ+R11C2H5=>C2H6+R2OH+C5H8Z2 2.0E+11 0.0 11000.0 ! ROH 2289 C6H11OHZ+R1H=>H2+R2OH+C6H10Z2 9.0E+06 2.0 5000.0 ! ROH 2290 C6H11OHZ+R2OH=>H2O+R2OH+C6H10Z2 1.3E+09 1.3 700.0 ! ROH 2291 C6H11OHZ+R3O2H=>H2O2+R2OH+C6H10Z2 4.0E+11 0.0 15500.0 ! ROH 2292 C6H11OHZ+R4CH3=>CH4+R2OH+C6H10Z2 2.0E+11 0.0 9600.0 ! ROH 2293 C6H11OHZ+R11C2H5=>C2H6+R2OH+C6H10Z2 2.0E+11 0.0 11000.0 ! ROH 2294 ! Diels Alder C4H6Z2+C2H4Z=>C6H10#ZZ2 3.0E+10 0.0 27500.0 ! DA 2295 C5H8Z2+C2H4Z=>C7H12#ZZ2 3.0E+10 0.0 27500.0 ! DA 2297 C6H10Z2+C2H4Z=>C8H14#ZZ2 3.0E+10 0.0 27500.0 ! DA 2298 ! Peracide radical metathesis .COOOC2H5+C6H14O=>R27C6H13O+R2OH+CO2+R11C2H5 9.0E+12 0.0 17500.0 ! PER 2299 .COOOC2H5+C5H12O=>R25C5H11O+R2OH+CO2+R11C2H5 9.0E+12 0.0 17500.0 ! PER 2300 .COOOC2H5+C7H16=>R21C7H15+R2OH+CO2+R11C2H5 9.0E+12 0.0 17500.0 ! PER 2301 .COOOC3H7+C6H14O=>R27C6H13O+R2OH+CO2+R4CH3+C2H4Z 9.0E+12 0.0 17500.0 ! PER 2302 .COOOC3H7+C5H12O=>R25C5H11O+R2OH+CO2+R4CH3+C2H4Z 9.0E+12 0.0 17500.0 ! PER 2303 .COOOC3H7+C7H16=>R21C7H15+R2OH+CO2+R4CH3+C2H4Z 9.0E+12 0.0 17500.0 ! PER 2304 .COOOC4H9+C6H14O=>R27C6H13O+R2OH+CO2+R11C2H5+C2H4Z 9.0E+12 0.0 17500.0 ! PER 2305 .COOOC4H9+C5H12O=>R25C5H11O+R2OH+CO2+R11C2H5+C2H4Z 9.0E+12 0.0 17500.0 ! PER 2306 .COOOC4H9+C7H16=>R21C7H15+R2OH+CO2+R11C2H5+C2H4Z 9.0E+12 0.0 17500.0 ! PER 2307 .COOOC6H13+C6H14O=>R27C6H13O+R2OH+CO2+R11C2H5+2C2H4Z 9.0E+12 0.0 17500.0 ! PER 2308 .COOOC6H13+C5H12O=>R25C5H11O+R2OH+CO2+R11C2H5+2C2H4Z 9.0E+12 0.0 17500.0 ! PER 2309 .COOOC6H13+C7H16=>R21C7H15+R2OH+CO2+R11C2H5+2C2H4Z 9.0E+12 0.0 17500.0 ! PER 2310 .COOOC5H11+C6H14O=>R27C6H13O+R2OH+CO2+R4CH3+2C2H4Z 9.0E+12 0.0 17500.0 ! PER 2311 .COOOC5H11+C5H12O=>R25C5H11O+R2OH+CO2+R4CH3+2C2H4Z 9.0E+12 0.0 17500.0 ! PER 2312 .COOOC5H11+C7H16=>R21C7H15+R2OH+CO2+R4CH3+2C2H4Z 9.0E+12 0.0 17500.0 ! PER 2313 .COOOC2H5=>C2H4Z+R2OH+CO2 4.5E+11 0.0 25000.0 ! PER 2314 .COOOC3H7=>C3H6Y+R2OH+CO2 4.5E+11 0.0 25000.0 ! PER 2315 .COOOC4H9=>C4H8Y+R2OH+CO2 4.5E+11 0.0 25000.0 ! PER 2316 .COOOC6H13=>C6H12Z+R2OH+CO2 4.5E+11 0.0 25000.0 ! PER 2317 .COOOC5H11=>C5H10Z+R2OH+CO2 4.5E+11 0.0 25000.0 ! PER 2318 ! Keto radicals to products of the base and :CO .COC2H5=>B2CO+R11C2H5 2.0E+13 0.0 28700.0 ! COR 2319 .COC3H7=>B2CO+R4CH3+C2H4Z 2.0E+13 0.0 28700.0 ! COR 2320 .COC4H9=>B2CO+R11C2H5+C2H4Z 2.0E+13 0.0 28700.0 ! COR 2321 .COC6H13=>B2CO+R11C2H5+2C2H4Z 2.0E+13 0.0 28700.0 ! COR 2322 .COC5H11=>B2CO+R4CH3+2C2H4Z 2.0E+13 0.0 28700.0 ! COR 2323 ! keto radicals addition to O2 .COC2H5+O2=>.COOOC2H5 2.4E+12 0.0 0.0 ! COR 2324 .COC3H7+O2=>.COOOC3H7 2.4E+12 0.0 0.0 ! COR 2325 .COC4H9+O2=>.COOOC4H9 2.4E+12 0.0 0.0 ! COR 2326 .COC6H13+O2=>.COOOC6H13 2.4E+12 0.0 0.0 ! COR 2327 .COC5H11+O2=>.COOOC5H11 2.4E+12 0.0 0.0 ! COR 2328 ! Ester radicals reactions : ! .Y termination .C3H5Y+R1H=>C3H6Y 1.0E+13 0.0 0.0 ! TER 2329 .C3H5Y+R2OH=>C3H5OHY 1.0E+13 0.0 0.0 ! TER 2330 .C3H5Y+R3O2H=>C3H5OOHY 5.0E+12 0.0 0.0 ! TER 2331 .C3H5Y+R4CH3=>C4H8Y 1.0E+13 0.0 0.0 ! TER 2332 .C3H5Y+R5CHO=>C3H5CHOY 1.0E+13 0.0 0.0 ! TER 2333 .C3H5Y+R6CH2OH=>C4H7OHY 1.0E+13 0.0 0.0 ! TER 2334 .C3H5Y+R11C2H5=>C5H10Z 1.0E+13 0.0 0.0 ! TER 2335 .C4H7Y+R1H=>C4H8Y 1.0E+13 0.0 0.0 ! TER 2336 .C4H7Y+R2OH=>C4H7OHY 1.0E+13 0.0 0.0 ! TER 2337 .C4H7Y+R3O2H=>C4H7OOHY 5.0E+12 0.0 0.0 ! TER 2338 .C4H7Y+R4CH3=>C5H10Z 1.0E+13 0.0 0.0 ! TER 2339 .C4H7Y+R5CHO=>C4H7CHOY 1.0E+13 0.0 0.0 ! TER 2340 .C4H7Y+R6CH2OH=>C5H9OHZ 1.0E+13 0.0 0.0 ! TER 2341 .C4H7Y+R11C2H5=>C6H12Z 1.0E+13 0.0 0.0 ! TER 2342 .C3H5Y+.C3H5Y=>C6H10Y2 1.0E+13 0.0 0.0 ! TER 2350 .C3H5Y+.C4H7Y=>C7H12Y2 1.0E+13 0.0 0.0 ! TER 2351 .C3H5Y+.C5H9Y=>C8H14Y2 1.0E+13 0.0 0.0 ! TER 2352 .C4H7Y+.C4H7Y=>C8H14Y2 1.0E+13 0.0 0.0 ! TER 2353 .C4H7Y+.C5H9Y=>C9H16Y2 1.0E+13 0.0 0.0 ! TER 2354 ! Pascal C0 C2 lumped data base !REACTIONS DE LA MATRICE O(0)C(y)H(z)! !REACTIONS DE H2! H2+M=R1H+R1H+M 2.2E14 0. 95.7E3 !(1,-1)! !REACTIONS DE B3C! B3C+H2=B4CH+R1H 4.0E14 0. 23.3E3 !(2,-2)! !REACTIONS DE B6CH2! B6CH2+M=B5CH2+M 6.0E12 0. 0. !(3,-3)! 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 1.0E16 0. 90.4E3 !(8,-8)! 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) 3.6E13 0. 0. !(14,-14)! LOW /1.3E41 -7. 3.0E3/ 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! CH4(+M)=R4CH3+R1H(+M) 2.4E16 0. 104.5E3 !(17,-17)! LOW /4.5E17 0. 90.5E3/ TROE /1. 1. 1350. 7830./ CH4+R1H=R4CH3+H2 1.3E4 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=R9C2H+R1H 2.6E15 0. 123.9E3 !(24,-24)! C2H2+R1H=R9C2H+H2 6.6E13 0. 27.7E3 !(25,-25)! !REACTIONS DE R10C2H3D! R10C2H3V(+M)=C2H2+R1H(+M) 2.0E14 0. 40.0E3 !(26,-26)! LOW /4.1E41 -7.5 45.3E3/ 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 3.5E16 0. 71.3E3 !(33,-33)! C2H4Z+M=R10C2H3V+R1H+M 2.6E17 0. 96.2E3 !(34,-34)! C2H4Z+R1H=R10C2H3V+H2 5.4E14 0 14.8E3 !(35,-35)! C2H4Z+R4CH3=CH4+R10C2H3V 4.1E12 0. 11.1E3 !(36,-36)! !REACTIONS DE R11C2H5! R11C2H5(+M)=C2H4Z+R1H(+M) 8.2E13 0. 40.0E3 !(37,-37)! LOW /1.0E18 0. 33.3E3/ 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=R12CHCOZ+R1H 6.5E3 2.8 0.5E3 !(64,-64)! B1O+C2H2=B5CH2+B2CO 1.5E4 2.8 0.5E3 !(65,-65)! B1O+R10C2H3V=R4CH3+B2CO 3.0E13 0. 0. !(66,-66)! B1O+R10C2H3V=CH2COZ+R1H 9.6E13 0. 0. !(67,-67)! B1O+C2H4Z=R4CH3+R5CHO 8.1E6 1.88 0.2E3 !(68,-68)! B1O+C2H4Z=HCHO+B5CH2 4.00E5 1.88 0.2E3 !(69,-69)! B1O+C2H4Z=CH2COZ+H2 6.6E5 1.88 0.2E3 !(70,-70)! B1O+C2H4Z=R13CH2CHO+R1H 4.7E6 1.88 0.2E3 !(71,-71)! B1O+C2H4Z=R2OH+R10C2H3V 1.5E7 1.91 3.7E3 !(72,-72)! B1O+R11C2H5=HCHO+R4CH3 1.1E13 0. 0. !(73,-73)! B1O+R11C2H5=CH3CHO+R1H 5.5e13 0. 0. !(74,-74)! B1O+R11C2H5=C2H4Z+R2OH 3.0E13 0. 0. !(75,-75)! B1O+C2H6=R11C2H5+R2OH 1.0E9 1.5 5.8E3 !(76,-76)! !REACTIONS DE R2OH! R2OH+M=B1O+R1H+M 2.4E15 0. 99.0E3 !(77,-77>! R2OH+R1H+M=H2O+M 2.4E22 -2.0 0. !(78,-78)! 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 7.2E12 0. 2.7E3 !(84,-84)! R2OH+R4CH3=B6CH2+H2O 7.2E13 0. 2.7E3 !(84,-84) R2OH+R4CH3(+M)=CH3OH(+M) 6.0E13 0. 0. !(85,-85)! !valeur de k0 dans Ar (1000-2000 K) LOW /1.4E44 -8.2 0./ TROE /0.82 200. 1438./ R2OH+R4CH3=HCHO+H2 3.2E12 -0.53 10.8E3 !(86,-86)! R2OH+R4CH3=R7CH3O+R1H 5.7E12 -0.23 13.9E3 !(87,-87)! R2OH+CH4=R4CH3+H2O 1.6E7 1.83 2.7E3 !(88,-88)! R2OH+R9C2H=C2H2+B1O 1.8E13 0. 0. !(89,-89)! R2OH+R9C2H=B5CH2+B2CO 1.8E13 0. 0. !(90,-90)! R2OH+R9C2H=R12CHCOZ+R1H 2.0E13 0. 0. !(91,-91)! R2OH+C2H2=R9C2H+H2O 1.4E4 2.68 12.0E3 !(92,-92)! R2OH+C2H2=CH2COZ+R1H 2.2E-4 4.5 -1.0E3 !(93,-93)! R2OH+C2H2=R4CH3+B2CO 4.8E-4 4. -2.0E3 !(94,-94)! R2OH+R10C2H3V=C2H2+H2O 3.0E13 0. 0. !(95,-95)! R2OH+R10C2H3V=CH3CHO 3.0E13 0. 0. !(96,-96)! R2OH+C2H4Z=R10C2H3V+H2O 2.0E13 0. 5.9E3 !(97,-97)! R2OH+C2H4Z=R4CH3+HCHO 2.0E12 0. 0.9E3 !(98,-98)! R2OH+R11C2H5=C2H4Z+H2O 2.4E13 0. 0. !(99,-99)! R2OH+R11C2H5=>R4CH3+R1H+HCHO 2.4E13 0. 0. !(100) ! R2OH+C2H6=R11C2H5+H2O 7.2E6 2. 0.9E3 !(101,-101)! R2OH+R2OH=H2O+B1O 1.5E9 1.14 0.1E3 !(102,-102)! !REACTIONS DE H2O! H2O+B4CH=R6CH2OH 5.7E12 0. -0.8E3 !(103,-103)! H2O+B6CH2=CH3OH 1.8E13 0. 0. !(104,-104)! !REACTIONS DE B2CO! B2CO+R4CH3(+M)=R14CH3CO(+M) 5.0E11 0. 6.9E3 !(105,-105)! LOW /1.1E14 0. 3.8E3/ TROE /0.5 1.0 1.0E8/ B2CO+B1O+M=CO2+M 6.2E14 0. 3.0E3 !(106,-106)! B2CO+R2OH=CO2+R1H 6.3E6 1.5 -0.5E3 !(107,-107)! !REACTIONS DE R5CHO! R5CHO+M=R1H+B2CO+M 1.6E14 0. 15.7E3 !(108,-108)! 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)! R5CHO+CH4=R4CH3+HCHO 7.3E3 2.85 22.4E3 !(115,-115)! R5CHO+R9C2H=C2H2+B2CO 6.0E13 0. 0. !(116,-116)! R5CHO+R10C2H3V=C2H4Z+B2CO 9.0E13 0. 0. !(117,-117)! R5CHO+C2H4Z=R10C2H3V+HCHO 9.0E10 0. 5.4E3 !(118,-118)! R5CHO+R11C2H5=C2H6+B2CO 1.2E14 0. 0. !(119,-119)! R5CHO+C2H6=R11C2H5+HCHO 4.7E4 2.72 18.2E3 !(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 4.9E35 -5.54 96.3E3 !(125,-125)! HCHO+M=B2CO+H2+M 1.1E36 -5.54 96.3E3 !(126,-126)! HCHO+R1H=R5CHO+H2 1.3E8 1.62 2.1E3 !(127,-127)! HCHO+B4CH=R13CH2CHO 9.6E13 0. -0.5E3 !(128,-128)! HCHO+B6CH2=R4CH3+R5CHO 1.2E12 0. 0. !(129,-129)! HCHO+B1O=R5CHO+R2OH 4.1E11 0.57 2.7E3 !(130,-130)! HCHO+R2OH=R5CHO+H2O 3.4E9 1.18 -0.4E3 !(131,-131)! !REACTIONS DE R7CH3O! R7CH3O+M=HCHO+R1H+M 5.4E13 0. 13.4E3 !(132,-132)! 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+R4CH3=CH3OCH3 1.2E13 0. 0. !! 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)! !R7CH3O+R7CH3O=CH3OOCH3 1.8E12 0. 0. !! !REACTIONS DE R6CH2OH! R6CH2OH+M=R1H+HCHO+M 4.5E25 -2.5 34.2E3 !(149,-149)! R6CH2OH+R1H=R4CH3+R2OH 9.6E13 0. 0. !(150,-150)! R6CH2OH+R1H=HCHO+H2 6.0E12 0. 0. !(151,-151)! R6CH2OH+H2=CH3OH+R1H 6.7E5 2. 13.4E3 !(152,-152)! R6CH2OH+B6CH2=CH3CHO+R1H 1.8E13 0. 0. !(153,-153)! R6CH2OH+B5CH2=C2H4Z+R2OH 2.4E13 0. 0. !(154,-154)! R6CH2OH+B5CH2=R4CH3+HCHO 1.2E12 0. 0. !(155,-155)! R6CH2OH+R4CH3=C2H5OH 1.2E13 0. 0. !(156,-156)! R6CH2OH+R4CH3=CH4+HCHO 2.4E12 0. 0. !(157,-157)! R6CH2OH+CH4=CH3OH+R4CH3 21.7 3.1 16.2E3 !(158,-158)! R6CH2OH+R9C2H=C2H2+HCHO 4.8E13 0. 0. !(159,-159)! !la constante de vitesse du processus 159 est globalisee! !R6CH2OH+R9C2H=C3H3+R2OH 1.2E13 0. 0. !(159a,-159a)! !R6CH2OH+R9C2H=C2H2+HCHO 3.6E13 0. 0. !(159b,-159b)! R6CH2OH+C2H2=R10C2H3V+HCHO 7.2E11 0. 9.0E3 !(160,-160)! R6CH2OH+R10C2H3V=C2H4Z+HCHO 4.2E13 0. 0. !(161,-161)! !La constante de vitesse du processus 161 est globalisee! R6CH2OH+R11C2H5=C2H4Z+CH3OH 2.4E12 0. 0. !(162,-162)! R6CH2OH+R11C2H5=C2H6+HCHO 2.4E12 0. 0. !(163,-163)! R6CH2OH+C2H6=CH3OH+R11C2H5 199. 3. 14.0E3 !(164,-164)! R6CH2OH+B1O=HCHO+R2OH 4.2E13 0. 0. !(165,-165)! R6CH2OH+R2OH=H2O+HCHO 2.4E13 0. 0. !(166,-166)! R6CH2OH+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)! CH3OH+R2OH=R7CH3O+H2O 1.0E13 0. 1.7E3 !(184,-184)! 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. !(187,-187)! 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 4.1E15 0. 59.3E3 !(192,-192)! CH2COZ+M=R12CHCOZ+R1H+M 2.7E17 0. 87.0E3 !(193,-193)! 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)! !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)! ! modif le 11 mai 1995 pour le butane (FBL) ! CH3CHO+R4CH3=R14CH3CO+CH4 1.2E11 0. 2.5E3!(216,-216)! 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)! !* n=0 was assumed !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! !(C2H5OH+H, O, OH =products no enough data) C2H5OH+R1H=H2+R1H+CH3CHO 4.4E+12 0. 4.57E+3 !! C2H5OH+B1O=R2OH+R1H+CH3CHO 3.4E+13 0. 5.5E+3 !! C2H5OH+R2OH=H2O+R1H+CH3CHO 2.6E+06 2. -1370.0 !! C2H5OH+R4CH3=CH4+R1H+CH3CHO 4.0E+11 0. 9.69E+3 !! C2H5OH+R1H=H2+R2OH+C2H4Z 4.4E+12 0. 8.57E+3 !<+4kcal>! C2H5OH+B1O=R2OH+R2OH+C2H4Z 3.4E+13 0. 9.5E+3 !<+4kcal>! C2H5OH+R2OH=H2O+R2OH+C2H4Z 2.7E+06 2.0 450.0 !! C2H5OH+R4CH3=CH4+R2OH+C2H4Z 4.0E+11 0. 13.69E+3 !<+4kcal>! !REACTIONS DE O2! O2+M=B1O+B1O+M 1.8E18 -1. 118.1E3 !(244,-244)! O2+R1H=R2OH+B1O 9.8E13 0. 14.8E3 !(245,-245)! O2+R1H+M=R3O2H+M 6.2E17 -0.8 0. !(246,-246)! O2+B3C=B2CO+B1O 1.2E14 0. 0. !(247,-247)! O2+B4CH=R5CHO+B1O 3.3E13 0. 0. !(248,-248)! O2+B4CH=B2CO+R2OH 2.0E13 0. 0. !(249,-249)! O2+B6CH2=>B2CO+R2OH+R1H 3.1E12 0. 0. !(250)! O2+B5CH2=R5CHO+R2OH 4.3E10 0. -0.5E3 !(251,-251)! O2+B5CH2=CO2+H2 6.9E11 0. 0.5E3 !(252,-252)! O2+B5CH2=>CO2+R1H+R1H 1.6E12 0. 1.0E3 !(253)! O2+B5CH2=B2CO+H2O 1.9E10 0. -1.0E3 !(254,-254)! O2+B5CH2=>B2CO+R2OH+R1H 8.6E10 0. -0.5E3 !(255)! O2+B5CH2=HCHO+B1O 1.0E14 0. 4.5E3 !(256,-256)! O2+R4CH3(+M)=R8CH3OO(+M) 7.8E8 1.2 0. !(257,-257)! LOW /5.6E25 -3.3 0./ TROE /0.36 1.0 1.0E8/ O2+R4CH3=R7CH3O+B1O 1.3E14 0. 31.3E3 !(258,-258)! O2+R4CH3=HCHO+R2OH 3.0E30 -4.69 36.6E3 !(259,-259)! O2+CH4=R4CH3+R3O2H 4.0E13 0. 56.7E3 !(260,-260)! O2+R9C2H=B2CO+R5CHO 2.4E12 0. 0. !(261,-261)! O2+R9C2H=R12CHCOZ+B1O 6.0E11 0. 0. !(262,-262)! O2+C2H2=R9C2H+R3O2H 1.2E13 0. 74.5E3 !(263,-263)! O2+C2H2=R12CHCOZ+R2OH 2.0E8 1.5 30.1E3 !(264,-264)! O2+R10C2H3V=C2H2+R3O2H 1.2E11 0. 0. !(265,-265)! O2+R10C2H3V=HCHO+R5CHO 3.0E12 0. -0.3E3 !(266,-266)! O2+C2H4Z=R10C2H3V+R3O2H 4.2E13 0. 57.4E3 !(267,-267)! O2+R11C2H5=R17C2H5OO 2.2E10 0.77 -0.6E3 !(268,-268)! O2+R11C2H5=C2H4Z+R3O2H 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+R3O2H 6.0E13 0. 51.7E3 !(272,-272)! O2+R2OH=R3O2H+B1O 2.2E13 0. 52.5E3 !(273,-273)! O2+B2CO=CO2+B1O 2.5E12 0. 47.7E3 !(274,-274)! O2+R5CHO=B2CO+R3O2H 5.1E13 0. 1.7E3 !(275,-275)! O2+HCHO=R5CHO+R3O2H 2.0E13 0. 38.8E3 !(276,-276)! O2+R6CH2OH=HCHO+R3O2H 1.2E12 0. 0. !(278,-278)! O2+CH3OH=R6CH2OH+R3O2H 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)! O2+R14CH3CO=R18CH3COOO 2.4E12 0. 0. !(282,-282)! O2+R13CH2CHO=>HCHO+R2OH+B2CO 5.9E9 0. -1.4E3 !(283) ! O2+R13CH2CHO=CH2COZ+R3O2H 1.0E10 0. -1.4E3 !(284,-284)! O2+CH3CHO=R14CH3CO+R3O2H 5.0E13 0. 36.4E3 !(285,-285)! ! ajout demande par Laetitia le 25 Avril 95 O2+CH3CHO=R13CH2CHO+R3O2H 1.0E13 0.5 46.0E3 !(285',-285)! O2+C2H4O#3=R3O2H+R13CH2CHO 5.0E13 0. 48.0E3 !(286,-286)! O2+R15C2H5O=CH3CHO+R3O2H 6.0E10 0. 1.7E3 !(287,-287)! !REACTIONS DE R3O2H! R3O2H+R1H=H2+O2 4.3E13 0. 1.4E3 !(288,-288)! R3O2H+R1H=2R2OH 1.7E14 0. 0.9E3 !(289,-289)! R3O2H+R1H=H2O+B1O 3.0E13 0. 1.7E3 !(290,-290)! R3O2H+B6CH2=HCHO+R2OH 3.0E13 0. 0. !(291,-291)! R3O2H+B5CH2=HCHO+R2OH 1.8E13 0. 0. !(292,-292)! R3O2H+R4CH3=R7CH3O+R2OH 1.8E13 0. 0. !(293,-293)! R3O2H+CH4=R4CH3+H2O2 9.0E12 0. 24.6E3 !(294,-294)! R3O2H+R9C2H=R12CHCOZ+R2OH 1.8E13 0. 0. !(295,-295)! R3O2H+C2H2=CH2COZ+R2OH 6.0E9 0. 8.0E3 !(296,-296)! R3O2H+R10C2H3V=>R2OH+R4CH3+B2CO 3.0E13 0. 0. !(297) ! R3O2H+C2H4Z=CH3CHO+R2OH 6.0E9 0. 7.9E3 !(298,-298)! R3O2H+C2H4Z=C2H4O#3+R2OH 2.2E12 0. 17.2E3 !(299,-299)! R3O2H+R11C2H5=>R4CH3+HCHO+R2OH 2.4E13 0. 0. !(300) ! R3O2H+R11C2H5=C2H4Z+H2O2 3.0E11 0. 0. !(301,-301)! R3O2H+C2H6=R11C2H5+H2O2 1.3E13 0. 20.4E3 !(302,-302)! R3O2H+R2OH=H2O+O2 2.9E13 0. -0.5E3 !(303,-303)! R3O2H+B2CO=CO2+R2OH 1.5E14 0. 23.6E3 !(304,-304)! R3O2H+R5CHO=>R2OH+R1H+CO2 3.0E13 0. 0. !(305) ! R3O2H+HCHO=R5CHO+H2O2 3.0E12 0. 13.0E3 !(306,-306)! R3O2H+R7CH3O=HCHO+H2O2 3.0E11 0. 0. !(307,-307)! R3O2H+R6CH2OH=HCHO+H2O2 1.2E13 0. 0. !(308,-308)! R3O2H+CH3OH=R6CH2OH+H2O2 9.6E10 0. 12.6E3 !(309,-309)! R3O2H+R14CH3CO=>R4CH3+CO2+R2OH 3.0E13 0. 0. !(310)! R3O2H+CH3CHO=R14CH3CO+H2O2 1.0E12 0. 10.0E3 !(311,-311)! R3O2H+C2H4O#3=H2O2+R13CH2CHO 1.6E12 0. 15.0E3 !(312,-312) ! ! modification le 11 Avril 1995 : ! BAULCH : valeur valable a T > 850 K : ! R3O2H+R3O2H=H2O2+O2 1.9E12 0. 1.5E3 !(313,-313)! ! valeur valable a T < 850 K : ! R3O2H+R3O2H=H2O2+O2 2.0E12 0. 0.0E0 !(313,-313)! ! valeur de Baulch 94 : modif du 11 mai 1995. ! R3O2H+R3O2H=H2O2+O2 1.3E11 0. -1.7E3 !(313,-313)! ! valeur de Tsang 86 : modif du 2 avril 1996. ! R3O2H+R3O2H=H2O2+O2 1.8E12 0. 0. !(313,-313)! ! modification janvier 1997 valeurs pour tout T R3O2H+R3O2H=H2O2+O2 1.3E11 0. -1.63E3 !(313,-313)! DUPLICATE R3O2H+R3O2H=H2O2+O2 4.2E14 0. 11.98E3 !(313,-313)! DUPLICATE !REACTIONS DE H2O2! H2O2(+M)=R2OH+R2OH(+M) 3.0E14 0. 48.3E3 !(314,-314)! LOW /1.2E17 0. 45.3E3/ TROE /1.0 1.0 1.0E8/ H2O2+R1H=H2+R3O2H 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+R3O2H 1.2E10 0. -0.6E3 !(318,-318)! H2O2+B1O=R2OH+R3O2H 6.6E11 0. 4.0E3 !(319,-319)! H2O2+R2OH=H2O+R3O2H 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=CH3O2H+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=CH3O2H+R4CH3 1.8E11 0. 18.5E3 !(328,-328)! R8CH3OO+R9C2H=R7CH3O+R12CHCOZ 2.4E13 0. 0. !(329,-329)! R8CH3OO+C2H2=CH3O2H+R9C2H 5.6E11 0. 24.5E3 !(330,-330)! R8CH3OO+R10C2H3V=R7CH3O+R13CH2CHO 2.4E13 0. 0. !(331,-331)! !* assuming that C2H3O decompose rapidly to R13CH2CHO! R8CH3OO+C2H4Z=R7CH3O+C2H4O#3 1.1E15 0. 20.0E3 !(332,-332)! R8CH3OO+C2H4Z=CH3O2H+R10C2H3V 3.9E12 0. 24.5E3 !(333,-333)! R8CH3OO+R11C2H5=R7CH3O+R15C2H5O 2.4E13 0. 0. !(334,-334)! R8CH3OO+C2H6=CH3O2H+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+R3O2H 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=CH3O2H+R5CHO 1.0E12 0. 12.1E3 !(341,-341)! R8CH3OO+R7CH3O=HCHO+CH3O2H 3.0E11 0. 0. !(342,-342)! R8CH3OO+R6CH2OH=>R7CH3O+R2OH+HCHO 1.2E13 0. 0. !(343)! R8CH3OO+CH3OH=CH3O2H+R6CH2OH 1.8E12 0. 13.7E3 !(344,-344)! R8CH3OO+CH3OH=CH3O2H+R7CH3O 2.8E11 0. 18.8E3 !(345,-345)! R8CH3OO+CH2COZ=CH3O2H+R12CHCOZ 1.7E12 0. 27.0E3 !(346,-346)! R8CH3OO+R14CH3CO=R4CH3+CO2+R7CH3O 2.4E13 0. 0. !(347,-347)! R8CH3OO+CH3CHO=CH3O2H+R14CH3CO 1.0E12 0. 12.1E3 !(348,-348)! R8CH3OO+CH3CHO=CH3O2H+R13CH2CHO 1.7E12 0. 19.2E3 !(349,-349)! R8CH3OO+C2H4O#3=CH3O2H+R13CH2CHO 2.2E12 0. 16.0E3 !(350,-350)! R8CH3OO+R3O2H=CH3O2H+O2 2.5E11 0. -1.6E3 !(351,-351)! R8CH3OO+R3O2H=>O2+HCHO+H2O 5.0E10 0. 0. !(352)! R8CH3OO+H2O2=CH3O2H+R3O2H 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 CH3O2H! CH3O2H=R7CH3O+R2OH 6.0E14 0. 42.3E3 !(356,-356)! CH3O2H+B1O=R8CH3OO+R2OH 2.0E13 0. 4.8E3 !(357,-357)! CH3O2H+R2OH=H2O+R8CH3OO 1.8E12 0. -0.37E3 !(358,-358)! CH3O2H+R7CH3O=>CH3OH+R2OH+HCHO 1.5E11 0. 6.5E3 !(359)! !REACTIONS DE R17C2H5OO! R17C2H5OO=R16C2H4O2H 4.2E12 0. 36.9E3 !(360,-360)! R17C2H5OO+H2=C2H5O2H+R1H 7.9E12 0. 21.0E3 !(361,-361)! R17C2H5OO+R4CH3=R15C2H5O+R7CH3O 2.0E12 0. -1.2E3 !(362,-362)! R17C2H5OO+CH4=C2H5O2H+R4CH3 3.9E12 0. 24.0E3 !(363,-363)! R17C2H5OO+C2H2=C2H5O2H+R9C2H 5.6E11 0. 24.4E3 !(364,-364)! R17C2H5OO+C2H4Z=C2H5O2H+R10C2H3V 3.9E12 0. 24.4E3 !(365,-365)! R17C2H5OO+C2H4Z=R15C2H5O+C2H4O#3 2.3E16 0. 21.9E3 !(366,-366)! R17C2H5OO+C2H6=C2H5O2H+R11C2H5 5.1E12 0. 19.5E3 !(367,-367)! R17C2H5OO+H2O=C2H5O2H+R2OH 5.6E12 0. 30.6E3 !(368,-368)! R17C2H5OO+B2CO=CO2+R15C2H5O 1.0E14 0. 24.0E3 !(369,-369)! R17C2H5OO+HCHO=C2H5O2H+R5CHO 4.5E12 0. 14.4E3 !(370,-370)! R17C2H5OO+CH3OH=C2H5O2H+R7CH3O 2.8E11 0. 18.4E3 !(371,-371)! R17C2H5OO+CH3OH=C2H5O2H+R6CH2OH 2.8E12 0. 19.5E3 !(372,-372)! R17C2H5OO+CH2COZ=C2H5O2H+R12CHCOZ 1.7E12 0. 24.4E3 !(373,-373)! R17C2H5OO+CH3CHO=C2H5O2H+R14CH3CO 3.9E12 0. 14.4E3 !(374,-374)! R17C2H5OO+CH3CHO=C2H5O2H+R13CH2CHO 1.7E12 0. 19.5E3 !(375,-375)! R17C2H5OO+C2H4O#3=C2H5O2H+R13CH2CHO 2.2E12 0. 16.3E3 !(376,-376)! R17C2H5OO+R3O2H=O2+C2H5O2H 3.9E11 0. -1.3E3 !(377,-377)! !Rate constant measured between 240 and 380K! R17C2H5OO+H2O2=C2H5O2H+R3O2H 4.5E11 0. 10.8E3 !(378,-378)! R17C2H5OO+R8CH3OO=>R15C2H5O+R7CH3O+O2 2.0E11 0. 0. !(379)! R17C2H5OO+CH3O2H=C2H5O2H+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 R16C2H4O2H! R16C2H4O2H=C2H4O#3+R2OH 1.5E11 0. 20.0E3 !(383,-383)! R16C2H4O2H=R6CH2OH+HCHO 2.5E13 0. 27.5E3 !(384,-384)! R16C2H4O2H=C2H4Z+R3O2H 2.0E13 0. 23.5E3 !(385,-385)! !REACTIONS DE C2H5O2H C2H5O2H=R15C2H5O+R2OH 4.0E15 0. 42.9E3 !(386,-386)! C2H5O2H+R1H=>CH3CHO+R2OH+H2 3.2E13 0. 7.7E3 !(387)! C2H5O2H+R4CH3=>CH3CHO+R2OH+CH4 5.7E11 0. 8.7E3 !(388)! C2H5O2H+R9C2H=>CH3CHO+R2OH+C2H2 6.0E11 0. 9.2E3 !(389)! C2H5O2H+R10C2H3V=>CH3CHO+R2OH+C2H4Z 1.0E12 0. 8.7E3 !(390)! C2H5O2H+R11C2H5=>CH3CHO+R2OH+C2H6 3.4E11 0. 11.4E3 !(391)! C2H5O2H+R2OH=>CH3CHO+R2OH+H2O 5.9E12 0. 0.9E3 !(392)! C2H5O2H+R5CHO=>CH3CHO+R2OH+HCHO 1.8E12 0. 16.7E3 !(393)! C2H5O2H+R7CH3O=>CH3CHO+R2OH+CH3OH 6.3E11 0. 5.5E3 !(394)! C2H5O2H+R6CH2OH=>CH3CHO+R2OH+CH3OH 4.2E11 0. 13.6E3 !(395)! C2H5O2H+R14CH3CO=>2CH3CHO+R2OH 2.0E12 0. 18.5E3 !(396)! C2H5O2H+R13CH2CHO=>2CH3CHO+R2OH 3.4E11 0. 15.7E3 !(397)! C2H5O2H+R3O2H=>CH3CHO+R2OH+H2O2 8.0E11 0. 16.2E3 !(398)! C2H5O2H+R8CH3OO=>CH3CHO+R2OH+CH3O2H 1.1E12 0. 16.7E3 !(399)! C2H5O2H+R17C2H5OO=>CH3CHO+R2OH+C2H5O2H 1.1E12 0. 16.7E3 !(400)! !REACTIONS DE R18CH3COOO! R18CH3COOO+C2H4O#3=CH3COO2H+R13CH2CHO 1.0E12 0. 9.3E3 !(401,-402)! R18CH3COOO+R3O2H=CH3COO2H+O2 5.5E10 0. -2.6E3 !(402,-402)! R18CH3COOO+C2H5O2H=CH3COO2H+R17C2H5OO 5.0E11 0. 9.2E3 !(403,-403)! R18CH3COOO+C2H5O2H=>CH3CHO+R2OH+CH3COO2H 5.0E11 0. 9.2E3 !(404)! R18CH3COOO+R18CH3COOO=>2R4CH3+O2+2CO2 1.7E12 0. -1.0E3 !(405)! !REACTIONS DE CH3COO2H! CH3COO2H=>R4CH3+CO2+R2OH 1.0E16 0. 40.0E3 !(406)! !REACTIONS PRODUISANT DES C2+ C2H4Z+R4CH3=>R19C3H7 2.1E11 0. 7.35E3 !(407)! R11C2H5+C2H4Z=>R20C4H9 1.1E11 0. 7.3E3 !(408)! !REACTIONS DONNANT DES MOLECULES EN C3-C4! !REACTIONS DE R9C2H! !R9C2H+R9C2H=>C4H2 1.8E13 0. 0. !(24,-24)! !REACTIONS DE C2H2! !C2H2+B6CH2=>C3H4 1.7E14 0. 0. !(27,-27)! !C2H2+B5CH2=>C3H4 3.5E12 0. 0. !(28,-28)! !C2H2+R4CH3=>C3H4+R1H 6.7E19 -2.08 31.6E3 !(29,-29)! !C2H2+R9C2H=>C4H2+R1H 9.0E13 0. 0. !(30,-30)! !C2H2+C2H2=>C4H4 5.5E12 0. 37.0E3 !(31,-31)! !REACTIONS DE C2H3! R10C2H3V+R4CH3=>C3H6Y 2.5E13 0. 0. !(37,-37)! !R10C2H3V+R9C2H=>C4H4 1.8E13 0. 0. !(38,-38)! !R10C2H3V+C2H2=>C4H4+R1H 2.0E12 0. 5.0E3 !(40,-40)! R10C2H3V+R10C2H3V=>C4H6Z2 9.6E12 0. 0. !(41,-41)! !REACTIONS DE C2H4! !C2H4Z+B4CH=>C3H4+R1H 1.3E14 0. -0.3E3 !(46,-46)! C2H4Z+B6CH2=>C3H6Y 9.6E13 0. 0. !(47,-47)! C2H4Z+B5CH2=>C3H6Y 3.2E12 0. 5.1E3 !(48,-48)! !C2H4Z+R9C2H=>C4H4+R1H 1.2E13 0. 0. !(50,-50)! C2H4Z+R4CH3=>C3H6Y+R1H 6.6E11 0. 15.9E3 !! C2H4Z+R10C2H3V=>C4H6Z2+R1H 5.0E11 0. 7.3E3 !(51,-51)! !REACTIONS DE C2H5! R11C2H5+B6CH2=>C3H6Y+R1H 9.0E12 0. 0. !(56,-56)! R11C2H5+R4CH3=>C3H8 3.4E13 0. 0. !(59,-59)! R11C2H5+R10C2H3V=>C4H8Y 1.5E13 0. 0. !(61,-61)! R11C2H5+R11C2H5=>C4H10 1.1E13 0. 0. !(65,-65)! !REACTIONS DE C2H6! C2H6+B4CH=>C3H6Y+R1H 1.1E14 0. -0.3E3 !(68,-68)! !REACTIONS DE HCO! !R5CHO+R10C2H3V=>C2H3CHO 1.8E13 0. 0. !(138,-138)! R5CHO+R11C2H5=>C2H5CHO 1.8E13 0. 0. !(141,-141)! !REACTIONS DE CH3O! !R7CH3O+R4CH3=>CH3OCH3 1.2E13 0. 0. !(159,-159)! !R7CH3O+R7CH3O=>CH3OOCH3 1.8E12 0. 0. !(172,-172)! !REACTIONS DE CH2OH! R6CH2OH+R11C2H5=>C3H7OH 1.2E13 0. 0. !(189,-189)! !REACTIONS DE CH3CO! R14CH3CO+R4CH3=>C2H6CO 4.0E15 -0.8 0. !(231,-231)! R14CH3CO+R11C2H5=>C3H8CO 3.1E14 -0.5 0. !(232,-232)! !R14CH3CO+R5CHO=>CH3COCHO 1.8E13 0. 0. !(237,-237)! !R14CH3CO+R6CH2OH=>CH3COCH2OH 1.2E13 0. 0. !(241,-241)! !R14CH3CO+R14CH3CO=>CH3COCOCH3 1.2E13 0. 12.3E3 !(243,-243)! !REACTIONS DE CH3CHO! CH3CHO+R14CH3CO=>C2H6CO+R5CHO 1.7E11 0. 0. !(254,-254)! END