| 改进的连接性指数用于链烷烃热力学性质与沸点研究 |
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| 引用本文： | 沐来龙,冯长君.改进的连接性指数用于链烷烃热力学性质与沸点研究[J].分子科学学报,2002,18(3):162-168. |
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| 作者姓名： | 沐来龙 冯长君 |
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| 作者单位： | 徐州师范大学化学系,江苏,徐州,221009 |
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| 摘 要： | 基于邻接矩阵和原子特征值qi，建立邻接指数^mQ,用^0Qr,^1Q与85种链烷烃的标准生成焓、标准生成自由能、标准熵和沸点关联，相关系数均在0.99以上，属于良好模型，与Randic指数的^mX比较，^mQ具有良好的性质相关性。
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| 关 键 词： | 连接性指数 标准生成焓 链烷烃 热力学性质 沸点 相关性 标准生成自由能 标准熵 |
| 文章编号： | 1000-1832(2002)03-0162-07 |
| 修稿时间： | 2002年3月26日 |
A novel connectivity index for thermodynamic properties and boiling points research of alkanes |
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| MU Lai long,FENG Chang jun.A novel connectivity index for thermodynamic properties and boiling points research of alkanes[J].Journal of Molecular Science,2002,18(3):162-168. |
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| Authors: | MU Lai long FENG Chang jun |
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| Abstract: | A novel connectivity index mQ based on the adjacency matrix and characteristic value (q i) of carbon atom is derived in this paper. 0Q, 1Q among mQ are very easy to be calculated and have good discriminationg between isomeric alkanes. The properties such as the standard enthalpies of formation, the standard entropies, the standard free energies of formation and boiling points of 85 alkanes are correlated with 0 Q , 1Q of carbon atoms well, and these properties are good models (R>0 99). It is concluded that the index bears good structure selectivity and property relativity compared with Randic's mX. |
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| Keywords: | connectivity index alkane thermodynamic property boiling point |
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