Experimental and kinetic modeling study of oxidation of acetonitrile

Oxidation of acetonitrile has been studied in a flow reactor the absence and presence nitric oxide. The experiments were conducted at atmospheric pressure temperature range 1150–1450 K, varying excess air ratio from slightly fuel-lean to very lean. CH 3 CN was slow below 1300 K. Nitric oxide, hydrogen cyanide nitrous oxide detected as important products. A detailed chemical kinetic model for oxidation developed, based on critical evaluation data literature. rate coefficients reactions 2 with O calculated ab initio theory. Modeling predictions satisfactory agreement experiments. Calculations sensitive thermal dissociation branching fraction + OH H HOCN , respectively. More work is desirable these steps, well HCCN.