| 链烷烃的热力学性质与分子拓扑指数的关系 |
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| 引用本文： | 饶火瑜,朱霞萍,乐长高. 链烷烃的热力学性质与分子拓扑指数的关系[J]. 华东地质学院学报, 2002, 25(3): 244-249 |
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| 作者姓名： | 饶火瑜 朱霞萍 乐长高 |
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| 作者单位： | 东华理工学院应用化学系，江西抚州344000 |
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| 摘 要： | 定义了一种新的连接性指数^1Y=Σk1/m^2 n^2,研究了链烷烃的标准生成焓、标准熵、标准生成吉布斯自由能等三个热力学性质与碳原子个数N，^1Y之间的定量关系，相关系数为优，其计算值与实验值较为接近，对未参与回归的正癸烷的60个异构体的三个热力学性质进行了计算，计算值与实验值较一致。
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| 关 键 词： | 连接性指数 链烷烃 热力学性质 拓扑指数 标准熵 标准生成焓 |
| 文章编号： | 1000-2251(2002)03-244-06 |
| 修稿时间： | 2002-05-08 |
The Correlation between Thermodynamic Properties and Molecular Topological Index of Alkanes |
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| RAO Huo-yu,ZHU Xia-ping,LE Zhang-gao. The Correlation between Thermodynamic Properties and Molecular Topological Index of Alkanes[J]. Journal of East China Institute of Technology, 2002, 25(3): 244-249 |
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| Authors: | RAO Huo-yu ZHU Xia-ping LE Zhang-gao |
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| Abstract: | A new connectivity index has been defined. The properties such as the standard enthalpies of formation, the standard entropies and the standard Gibbs free energies of alkanes were correlated with the connectivity indexes and the number of carbon atoms. The correlation coefficient is excellent, the calculated value of the three thermodynamic properties of alkanes are in excellent agreement with the experimental values. |
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| Keywords: | connectivity index alkane thermodynamic property regression coefficient |
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