烷基苯、烷基联苯和烷基萘摩尔体积的计算方法  

A Method for Calculating the Molar Volume of alkyl Benzene,Alkyl Naphthalene and Diphenylalkane—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：《南都学坛（南阳师范学院学报）》2001年第3期64-67,共4页Academic Forum of Nandu

摘　　要：根据分子中基团的特性和连接性 ,发展了一种计算烷基苯、烷基萘和烷基联苯摩尔体积的方法———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 ,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 11种芳烃摩尔体积的计算结果表明 ,计算值十分接近实验值 ,平均误差 0 5 92。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 molar volumes of alkyl benzenes,alkyl naphthalenes and diphenylalkanes from molecular structurre.The calculated results show that the calculated mloar volume of alkyl benzenes,alkyl naphthalenes and diphenylalkanes were in good agreement with the experimental data,and the mean relative deviation was 0.592% for 211 alkyl benzenes,alkyl naphthalenes and diphenylalkanes,and had advantages over the group contribution method.

关 键 词：结构性能关系 基团键贡献法 摩尔体积 烷基苯 烷基萘 烷基联苯 

分 类 号：O621.2[理学—有机化学]