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| 计算环烷烃沸点的新方法——基团键贡献法 | |
| 引用本文： | 王克强,王捷,冯瑞英.计算环烷烃沸点的新方法——基团键贡献法[J].有机化学,2002,22(3):194-199. |
| 作者姓名： | 王克强 王捷 冯瑞英 |
| 作者单位： | 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 3. 洛阳市第一高级中学,洛阳,471002 |
| 摘 要： | 根据分子中基团的特性和连接性，发展了一种直接根据分子结构信息计算环烷 烃沸点的新方法——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 之间的连接性（化学键），具有基团贡献法和化学键贡献法的特点。对256种环烷 烃沸点的计算结果表明，计算值与实验值的一致性令人满意，平均误差0.71。 |
| 关 键 词： | 计算 结构性能 基团贡献法 沸点 烷烃 |
| 修稿时间： | 2001年4月28日 |
Group bond contribution-a new method for calculating boiling points of cycloalkanes |
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| WANG,Ke-Qiang,a WANG,Jie b FENG,Rui-Ying c.Group bond contribution-a new method for calculating boiling points of cycloalkanes[J].Chinese Journal of Organic Chemistry,2002,22(3):194-199. | |
| Authors: | WANG Ke-Qiang a WANG Jie b FENG Rui-Ying c |
| Institution: | Department of Chemistry, Luoyang Normal College,Luoyang(461000); Xuchang Vocational Technical College,Xuchang(461000);Luoyang Senior High Schol No.1,Luoyang(471002) |
| Abstract: | Based on characteristics and connectivity of the groups in molecules, group bonds can be applied to characterize molecular structure. Group bonds contain information of group property and connectivity in molecules. Group bonds, obtained directly from molecular structure, can be used to calculate the properties of molecules. A new method, the group bond contribution method, was developed to calculate the boiling points of cycloalkanes from molecular structure. The calculated results showed that the calculated boiling points of cycloalkanes were in good agreement with the experimental data, with mean relative deviation being 0.71% for 256 cycloalkanes (including monocycloalkanes and polycycloalkanes). The group bond contribution method has advantages over the group contribution method. |
| Keywords: | structure-property relationship group bond group bond contribution method boiling points cycloalkane |
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