[1]堵锡华,蔡可迎,秦正龙.链烷烃连接性指数与热力学性质关系[J].深圳大学学报理工版,2002,19(1):83-89.
 DU Xi-hua,CAI Ke-ying and QIN Zheng-long.Relationship between Connectivity Index and Thermodynamic Property of Alkane[J].Journal of Shenzhen University Science and Engineering,2002,19(1):83-89.
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链烷烃连接性指数与热力学性质关系()
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《深圳大学学报理工版》[ISSN:1000-2618/CN:44-1401/N]

卷:
第19卷
期数:
2002年1期
页码:
83-89
栏目:
出版日期:
2002-03-30

文章信息/Info

Title:
Relationship between Connectivity Index and Thermodynamic Property of Alkane
文章编号:
1000-2618(2002)01-0083-07
作者:
堵锡华1蔡可迎1秦正龙2
1)徐州教育学院化学系,徐州221006;
2)徐州师范大学化学系,徐州 221006
Author(s):
DU Xi-hua1CAI Ke-ying1 and QIN Zheng-long2
1)Department of Chemistry Xuzhou Education College Xuzhou 221006 P.R. China;
2)Department of Chemistry Xuzhou Normal University Xuzhou 221006 P.R. China
关键词:
烷烃连接性指数热力学性质
Keywords:
Alkane connectivity index thermodynamic property
分类号:
O 657.7; O 6-051
文献标志码:
A
摘要:
在分子图的邻接矩阵基础上提出了一个新的连接性指数 m X ,该指数易于计算,对饱和烷烃有较高的结构区分能力 .mX 85种链烷烃的标准生成焓、标准熵、标准生成自由能和沸点关联,相关系数多在 0.99 以上,属于良好模型,能较好地反映化合物的结构特征 .
Abstract:
A novel connectivity index mX based on the adjacency matrix was derived in this paper. The index was very easy to calculate and also had good discrimination between isomeric alkanes. Properties such as the standard enthalpies of formation, the standard entropies, the standard free energies of formation and the boiling point of 85 alkanes are correlated with mX with most of the correlation coefficients being over 0.99. The results demonstrate that the property of compounds can be described by the molecular connectivity index mX.

相似文献/References:

[1]堵锡华,冯长君.雌二醇衍生物基于拓扑参数的QSAR研究[J].深圳大学学报理工版,2008,25(1):24.
 DU Xi-hua and FENG Chang-jun.QSAR studies of estradiol derivatives based on the topological parameter[J].Journal of Shenzhen University Science and Engineering,2008,25(1):24.
[2]堵锡华.一种结构信息连接性指数[J].深圳大学学报理工版,2003,20(1):77.
 DU Xi-hua.Predicting the Boiling Point of Alkane and Cycloalkane using a Novel Molecular Structure Information Connectivity Index[J].Journal of Shenzhen University Science and Engineering,2003,20(1):77.

更新日期/Last Update: 2015-12-11