Estimation and uncertainty analysis of standard enthalpy of formation in the liquid state by third-order-group-contribution method

• Published in: Fluid phase equilibria 2020-10, Vol.520, p.112644, Article 112644
• Main Authors: Argoub, Kadda, Benkouider, Ali Mustapha, Yahiaoui, Ahmed, Bagui, Farid
• Format: Article
• Language: English
• Subjects: Group contribution method; Liquid phase; Standard formation enthalpy; Uncertainty analysis
• ISSN: 0378-3812; 1879-0224
• DOI: 10.1016/j.fluid.2020.112644

In this paper, a new group contribution method for predicting the standard enthalpy of formation in the liquid phase(ΔfHliq°) of pure organic compounds is developed. This new method is based on experimental ΔfHliq° 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. [Display omitted] •A new group contribution method is developed for standard enthalpy of formation of organic liquids.•This method can be used to predict the ΔfHliq° for various classes of pure compounds.•An uncertainty analysis for the predicted values is performed.•Model was developed from experimental data only.