应用分子结构信息计算气态烷烃的燃烧热

根据分子结构的特点 ,发展了一种根据分子结构信息预测气态烷烃燃烧热的新方法—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 ,又考虑基团之间的连接性 (化学键 ) ,同时具有基团贡献法和化学键贡献法的特点。对 30 6种气态烷烃燃烧热的计算结果表明 ,计算值十分接近实验值 ,平均误差0 0 45 %。

Estimating the Heat of Combustion of Gaseous Alkanes from the Information of Molecular Structure with the Group Bond Contribution Method

Based on the characteristics of molecular structure,the dyeing matrix and adjacent matrix are used to characterize molecular structure,and a new method,the group bond contribution method,is developed which can predict the heat of combustion of gaseous alkanes from the information of molecular structure.The calculated results show that the predicted values of the heat combustion are in good agreement with the experimental data,the mean deviation is 0.045% for 306 kinds of alkanes,and has an advantage over the group contribution method which is widely used at present.