Prediction of Standard Heats and Gibbs Free Energies of Formation of Solid Inorganic Salts from Group Contributions

摘要

A group contribution method to predict ΔH_f~(298) and ΔG_f~(298) for solid inorganic salts is developed. The proposed method provides additivity constants of 23 anions, 136 cations, and 5 ligand molecules for ΔH_f~(298) and 21 anions, 126 cations, and 3 ligand molecules for ΔG_f~(298). The analysis is done by data regression for ΔH_f~(298) of 938 and ΔG_f~(298) of 687 solid inorganic compounds. Predictions of ΔH_f~(298) and ΔG_f~(298) have a mean error of 2.57%, and 2.60%, respectively. Estimates of the relative errors for each additivity constant are also determined.