应用基团键贡献法预测烷烃、脂肪醇和硫醇的摩尔折射度

Predicting the Molar Refractions of alkanes, alkanols and alkanethiols from Molecular Structure Using the Group Bond Contribution Method

根据分子中基团之间的连接性,提出一种计算有机化合物加和型性能的新方法——基团键贡献法,该方法将基团贡献法和化学键贡献法有机地结合在一起,既考虑分子中基团的特性,又考虑基团间的连接性(化学键),同时具有基团贡献法和化学键贡献法的特点。应用基团键贡献法对烷烃、脂肪醇和硫醇摩尔折射度的计算结果表明,计算值十分接近实验值,与现有方法相比,计算精度提高了约一个数量级。

Based on connectivity of the groups in molecules, a new method, the group contribution method, is developed which can be used to predict the molecular additive properties such as molar refraction, heat of combustion and heat of formation et al from molecular structure. The calculated results show that the predicted molar refractions of alkanes, alkanols and alkanethiols are in good agreement with the experimental data, and the mean relative deviations are only one tenth of that of the existing methods, and has advantages over the group contribution method that is widely used at present.