Prediction of standard enthalpy of formation in the solid state by a third-order group contribution method

• A group contribution method is proposed for the prediction of standard enthalpy of formation in the solid-state.
• A set of 1222 experimental data are investigated in this work.
• The prediction is based exclusively on the molecular structure of the compound.
• The results of this method show acceptable agreement with experimental data.
• The developed method performs better than previous methods proposed in literature.

New group contribution model for the prediction of the standard enthalpy of formation in the solid phase of pure compounds is presented. An extensive set of 1222 experimental enthalpies of formation data was collected from different literature sources, evaluated and used to develop this model (85% as the training set and 15% as the test set). The compounds in the data set are composed of hydrogen, carbon, oxygen and nitrogen. The prediction is based exclusively on the molecular structure of the compound and the model results show a good agreement with the experimental data. Compared to the most accurate models for estimating the standard enthalpy of formation in the solid state, this model demonstrates significant improvements in accuracy and applicability.