Prediction of Enthalpy of Formation in the Solid State (at 298.15K) using Second-Order Group Contributions. Part 1. Carbon-Hydrogen and Carbon-Hydrogen-Oxygen Compounds

A predictive method, based on Benson’s group additivity technique, is developed for calculating the enthalpy of formation in the solid phase, at 298.15K, of carbon-hydrogen compounds and carbon-hydrogen-oxygen compounds. A complete database compiles 398 experimental enthalpies of formation. The whole group contribution values, ring strain corrections, and nonnearest neighbor interactions evaluated are listed. Finally a comparison with Cohen’s method indicates that this new estimation method leads to higher precision and reliability.