计算环烷烃沸点的新方法──基团键贡献法  

Group Bond Contribution──A New Method for Calculating Boiling Points of Cycloalkanes

作　　者：王克强[1] 王捷[2] 冯瑞英 

机构地区：[1]洛阳师范学院化学系,洛阳471022 [2]许昌职业技术学院,许昌461000 [3]洛阳市第一高级中学,洛阳471002

出　　处：《有机化学》2002年第3期194-199,共6页Chinese Journal of Organic Chemistry

摘　　要：根据分子中基团的特性和连接性 ,发展了一种直接根据分子结构信息计算环烷烃沸点的新方法基团键贡献法 ,该方法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 ) ,具有基团贡献法和化学键贡献法的特点 .对 2 5 6种环烷烃沸点的计算结果表明 ,计算值与实验值的一致性令人满意 ,平均误差 0 .71% .Based on characteristics and connectivity of the groups in molecules, group bonds can be applied to characterize molecular structure. Group bonds contain information of group property and connectivity in molecules. Group bonds, obtained directly from molecular structure, can be used to calculate the properties of molecules. A new method, the group bond contribution method, was developed to calculate the boiling points of cycloalkanes from molecular structure. The calculated results showed that the calculated boiling points of cycloalkanes were in good agreement with the experimental data, with mean relative deviation being 0.71% for 256 cycloalkanes (including monocycloalkanes and polycycloalkanes). The group bond contribution method has advantages over the group contribution method.

关 键 词：计算 结构性能关系 基团键贡献法 沸点 烷烃 

分 类 号：O621.1[理学—有机化学]