Method for predicting the standard net heat of combustion for pure hydrocarbons from their molecular structure

A group contribution method is used to predict the standard net heat of combustion of pure hydrocarbons from their molecular structures. A multivariable nonlinear regression based on the least square method was used to arrive at a set of 32 atom-type structural groups that can best represent the standard net heat of combustion for about 452 pure hydrocarbon substances. The proposed method is very simple, requires no experimental data, and can predict the standard net heat of combustion from the knowledge of the molecular structure alone with an average absolute error of 0.71% and a correlation coefficient of 0.9982. The method can predict the standard net heat of combustion of hydrocarbon isomers as well.