LAUSR

Abstract In this paper, a new group contribution method for predicting the standard enthalpy of formation in the liquid phase ( Δ f H l i q ° ) of pure organic compounds is developed. This new method is based on experimental Δ f H l i q ° values of 1100 compounds containing C, H, N, O and halogens atoms. A set of 880 data points (80% of the data) are used to develop the method, and the remaining 220 data points (20% of the data) are applied to evaluate the predictive capability of the proposed method. An uncertainty analysis for the predicted values is performed to quantify prediction errors. This method is based only on the molecular structure of the compound. Accurate results were obtained, clarified by an average absolute deviation of 5.79 kJ/mol and an average standard deviation of 6.64 kJ/mol. The model details and application examples are illustrated.