ESTIMATION OF AUTOIGNITION TEMPERATURES OF HYDROCARBONS, ALCOHOLS, AND ESTERS FROM MOLECULAR-STRUCTURE

Computer-assisted methods are used to develop equations relating molecular structural features to the autoignition temperatures (AITs) of diverse sets of hydrocarbon, alcohol, and ester compounds. The calculated values of AIT correlate well with experimental data (R = 0.94-0.98), and the standard deviations of the regressions closely approach experimental uncertainties. Results obtained in this study provide evidence to support claims that there exist two different mechanisms for the autoignition of hydrocarbon compounds. It is shown that the low-temperature, very structure-based mechanism could be better modeled with structure-based descriptors than the high-temperature, less structure-dependent mechanism could be. Finally, the developed models are examined to gain insight into how various structural features may affect autoignition processes.