The oxidation of N-propylcyclohexane: Experimental results and kinetic modeling

The oxidation of n-propylcyclohexane has been studied in a jet-stirred reac tor at atmospheric pressure. New experimental results have been obtained ov er the high temperature range 950-1250 K, and variable equivalence ratio (0 .5 less than or equal to phi less than or equal to1.5). Concentration profi les of reactants, stable intermediates and final products were obtained by probe sampling followed by on-line and off-line GC analyses. The oxidation of n-propylcyclohexane in these conditions was modeled using a detailed kin etic reaction mechanism (176 species and 1369 reactions, most of them rever sible). Sensitivity analyses and reaction path analyses, based on species r ates of reaction, were used to interpret the results. The routes involved i n n-propylcyclohexane have been delineated: n-propylcyclohexane oxidation p roceeds via H-atom abstraction forming seven distinct propyl-cyclohexyl rad icals that react by beta -scission yielding ethylene, propene, methylene-cy clohexane, cyclohexene, and 1-pentene. Further reactions of these intermedi ates yields the other products measured in this study.