计算烷烃沸点的新方法——基团贡献法  

A New Group Contribution Method for Calculating the Boiling Point of Alkane

作　　者：王克强[1] 王捷[2] 

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

出　　处：《有机化学》2001年第10期751-754,共4页Chinese Journal of Organic Chemistry

摘　　要：根据分子中基团的特性和连接性,将基团贡献法和化学键贡献法结合在一起,发展了一种直接根据分子结构信息计算烷烃沸点的新方法-基团键贡献法,此方法同时具有基团贡献法和化学键贡献法的特点.对753种烷烃(C2～C100)的计算结果表明,沸点计算值与实验值的一致性令人满意,平均误差0.46%.Based on characteristics and connectivity of groups in molecules, the group bonds can be applied to describe the molecular structure. The group bonds contained information of group property and connectivity in molecules. Group bonds, obtained directly from molecular structure, can be used to calculate properties of the molecules. A new method, the group contribution method, was developed to calculate the boiling points of alkanes based on the molecular structures. The calculated results showed that the calculated boiling points of alkanes were in good agreement with the experimental data, with a mean relative deviation of 0.46 % for 753 alkanes (C(2)similar toC(100)). The group bond contribution method had advantages over the group contribution method and chemical bond contribution method.

关 键 词：结构性能关系 分子结构 基团键 基团键贡献法 沸点 烷烃 计算方法 

分 类 号：O623.11[理学—有机化学] O621.21[理学—化学]