[1]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):77-84.
 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):77-84.
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一种结构信息连接性指数()
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《深圳大学学报理工版》[ISSN:1000-2618/CN:44-1401/N]

卷:
第20卷
期数:
2003年1期
页码:
77-84
栏目:
出版日期:
2003-03-30

文章信息/Info

Title:
Predicting the Boiling Point of Alkane and Cycloalkane using a Novel Molecular Structure Information Connectivity Index
文章编号:
1000-2618(2003)01-0077-08
作者:
堵锡华
徐州教育学院化学系, 徐州221006
Author(s):
DU Xi-hua
Department of Chemistry, Xuzhou Education College, Xuzhou 221006, P .R .China
关键词:
原子特征值结构信息连接性指数烷烃环烷烃沸点
Keywords:
atomic characteristic value structure information connectivity index alkane cycloalkane boiling point
分类号:
O 657
文献标志码:
A
摘要:
根据分子中原子的特性和连接性, 提出一种新的结构信息连接性指数mE, 其中1E对烷烃和环烷烃异构体有较强的区分能力.该法用于研究饱和链烷烃类和环烷烃类化合物的沸点,获得较满意结果.与其他已有的拓扑指数比较,该指数结构选择性和相关性好.对链烷烃和环烷烃沸点的实验与计算平均误差为1.14 %.
Abstract:
Based on characteristics and connectivity of the atoms in molecules, a novel molecular structure information connectivity index mE was derived in this paper. Values of 1E are very easy to be calculated and are quite different for alkanes and cycloalkanes, which can be used to predict their respective boiling points. It was concluded that this index possesses excellent structure selectivity and correlativity compared with other indices. The results obtained showed that the calculated boiling points of cycloalkanes were in good agreement with the experimental data, with an average error of 1.14 %.
更新日期/Last Update: 2015-12-11