Synthesis of isopropyl acetate by acetone method and its reaction mechanism

•Acidic catalyst can reduce the side effects and increase the reaction rate.•The catalyst with 1.5% volume fraction has the best catalytic effect.•The suitable reaction temperature of acetone esterification reaction is 45 °C–55 °C.•The macro reaction kinetics equation was obtained with the conditions of temperature.•Two-step elementary reaction rate was calculated by means of quantum chemistry. Isopropenyl acetate, an important chemical raw material intermediate, has an extremely wide range of applications in chemicals, materials and medicine. In this paper, acetone and ketene are used as raw materials to synthesize isopropenyl acetate under acidic conditions. The process conditions were studied through experiments with one variable, and the effects of the catalyst activity and dosage, the reaction time and the reaction temperature on the yield of isopropenyl acetate were investigated. The optimal reaction conditions were obtained, and macroscopic kinetic equations of esterification reaction was obtained by fitting the experimental data. The mechanism of the reaction was studied by quantum chemistry. The results of experimental and theoretical research can provide theoretical guidance for further expanding experiment and industrial quantitative production.