关键词: 烷烃, 化学键贡献法, 结构与性能关系, 沸点, 分子结构, 基团贡献法, 基团键贡献法

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 (C2～C100). The group bond contribution method had advantages over the group contribution method and chemical bond contribution method.

Key words: ALKANE, STRUCTURE AND PROPERTY CORRELATION, BOILING POINTS, MOLECULAR STRUCTURE, GROUP CONTRIBUTION