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Mars/van Krevelen rate expressions were used to produce models for calculating the overall conversion as a function of temperature for (1) a ternary mixture of n-hexane, ethyl acetate, and benzene in a isothermal, non-mass transfer limited plug flow reactor considering both direct oxidation and indirect oxidation of ethyl acetate and (2) pure benzene in a non-mass transfer limited, nondirectly to CO2 and H2O, the calculated conversions of benzene and n-hexane were found to over-predicted experimental data by approximately 10% while the calculated conversion for ethyl acetate grossly under-predicted experimental data. When the reaction of ethyl acetate was assumed to proceed through ethanol and acetic acid intermediates, similar results were obtained.
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