摘要
根据分子中基团的特性和连接性 ,用基团键表征分子结构 ,发展了一种计算烷烃摩尔体积的新方法———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 72 5种烷烃的计算结果表明 ,摩尔体积计算值十分接近实验值 ,平均误差 0 .2 4 8% .
Based on characteristics and connectivity of the groups in the molecules,the group bond is used to characterize the molecular structure,and a new method.the group contribution method which can be used to predict the molar volumes of alkanes from molecular structure,is developed.The calculated results show that the predicted molar volumes of alkanes are in good agreement with the experimental data,and the mean relative deviation is 0.248% for 725 alkanes.Not only can the method developed in this paper be used to predict the molar volumes of alkanes,but also can help to understand the quantitative structure-property relation of matter.
关键词
结构性能关系
基团键
基团键贡献法
摩尔体积
烷烃
分子结构
structure-property relationship
group bond
group bond contribution method
molar volume
alkane
