| 用图论方法研究饱和烷烃的临界参数 |
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| 引用本文： | 王国祥,罗北平. 用图论方法研究饱和烷烃的临界参数[J]. 湖南理工学院学报：自然科学版, 2003, 16(2): 56-58 |
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| 作者姓名： | 王国祥 罗北平 |
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| 作者单位： | 湖南理工学院化学化工系，湖南理工学院化学化工系 湖南 岳阳 414000，湖南 岳阳 414000 |
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| 摘 要： | 利用约化Wiener指数Wc以及路径数P2、P3,研究了饱和烷烃临界参数与分子的拓扑结构的关系,通过建立烷烃临界参数与Wc、P2、P3之间的QSPR模型,提出了一种直接从分子的拓扑结构预测烷烃临界参数的简便方法.对72个烷烃临界参数Pc、Tc、Vc的计算,其计算值与实验值的相对平均偏差分别为1.46%、0.71%、1.23%,结果表明Wc、P2、P3与烷烃的临界参数具有良好的相关性.
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| 关 键 词： | 图论 拓扑指数 临界参数 饱和烷烃 QSPR |
| 文章编号： | 1008-620X(2003)02-0056-03 |
| 修稿时间： | 2002-07-26 |
Study of Paraffin Critical Parameter by Graph Theory |
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| WANG Guo-xiang,LUO Bei-ping. Study of Paraffin Critical Parameter by Graph Theory[J]. Journal of Hunan Institute of Science and Technology, 2003, 16(2): 56-58 |
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| Authors: | WANG Guo-xiang LUO Bei-ping |
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| Abstract: | Both the reduced Wiener index We and path unmbers P2, P3 were used to correlate with critical parameter of paraffin. A quantitative structure- property relationship(QSPR)between Wc,P2,P3 and critical prarmeter was established and used to directly estimate critical parameter of paraffin from their topological structures. The results suggested index WC and path numbers P2, P3 was highly correlated with critical parameter of paraffin. The relative average deviation of critical parameter (PC,Tc,Vc)between calculated values and experimental data was 1.46%.0.71% . 1.23% for 72 alkenes. The calculated values were in satisfactory agreement with experimental data. |
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| Keywords: | graph theory topological indices critical parameter paraffin QSPR |
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