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

Highlights: • QSPR method predicts ΔHc∘ of pure hydrocarbons from their molecular structures alone. • The method is better than others in terms of simplicity and accuracy. • ΔHc∘ is calculated using a simple correlation. • The calculated values of 32 atom-type groups predict ΔHc∘ with 0.71% error and 0.998 R2. • The method is notable for being the first to predict ΔHc∘ of hydrocarbon isomers. - Abstract: 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