用组贡献法预测固体无机盐的标准生成热和吉布斯自由能

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

开发了组贡献方法用于预测固体无机盐的ΔHf298和ΔGf298。这个方法提供了23种阴离子，136种阳离子和五种配位分子，126种阳离子和3种配位分子的加和性常数以预测ΔGf298。对938种固体无机化合物的ΔHf298和687种固体无机化合物的ΔGf298进行数据回归分析，ΔHf298和ΔGf298预测值的平均误差分别为2．57％和2．60％。对每个加和性常数的相对误差值也进行了估算。

A group contribution rnethod to predict ΔHf298 and ΔGf298 for solid inorganic salts is developed. The proposed method provides additivity constants of 23 anions, l36 cations and 5 ligand molecules for ΔHf298 and 21 anions, 126 cations,and 3 ligand molecules for ΔGf298. The analysis is done by data regression for ΔHf298 of 938 and ΔGf298 of 687 solid inorganic compounds. Predictions of ΔHf298 and ΔG298 have a mean error of 2. 57 %,and 2. 60%,respectively. Estimates of the relative errors for each additivity constant are also determined.