摘要
根据分子结构的特点,通过用邻接矩阵和染色矩阵表征分子结构,发展一种根据分子结构信息计算烷烃和环烷烃沸点的新方法——基团贡献法。对1009种烷烃和环烷烃（C1到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0.94％,计算精度优于文献方法。进一步的研究结果表明,该方法不仅适用于烷烃,而且适用于单环烷烃和多环烷烃。
Based on the characteristics of molecular structure, the adjacent matrix and dyeing matrix were used to characterize the molecular structure of alkane and cycloalkane, a new method——the group contribu-tion method, was developed to calculate the boiling points of alkane and cycloalkanes from molecular struc-ture. The calculated results showed that the calculated boiling points of alkanes and cycloalkanes were in good agreement with the experimental data, the mean relative deviation was 0.94% for 1 009 alkanes and cycloalkanes(C1 to C100 including monocycloalkanes and polycycloalkanes),and the maximum deviation was 4.42%.
关键词
烷烃
环烷烃
沸点
基团贡献法
分子结构
计算
alkanes
cycloalkanes, group
boiling point
group contribution method
