应用基团键贡献法计算环烷烃的密度  

Calculating the Density of Cycloalkane Using the Group Bond Contribution Method

作　　者：冯瑞英 王克强[2] 

机构地区：[1]洛阳市第一高级中学,河南洛阳471002 [2]洛阳师范学院化学系,河南洛阳471022

出　　处：《怀化师专学报》2000年第5期59-62,共4页Journal of Huaihua Teachers College

摘　　要：根据分子中基团的特性和连接性 ,发展了一种计算环烷烃密度的新方法———基团键贡献法 该方法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 2 2 3种环烷烃密度的计算结果表明 。Based on characteristics and connectivity of the groups in molecules, a new method, the group contribution method, was developed that can be used to calculate the density of cycloalkane from molecular structure. The calculated results show that the calculated density of cycloalkane were in good agreement with the experimental data ,and the mean relative deviation was 0.84% for 223 cycloalkanes.

关 键 词：结构性能关系 分子结构 基团键贡献法 密度 环烷烃 计算方法 

分 类 号：O624.11[理学—有机化学] O621.2[理学—化学]