连接性指数及逆指数与不饱和烃沸点的QSPR 研究

石油化工高等学校学报 ›› 2007, Vol. 20 ›› Issue (1): 9-12.

连接性指数及逆指数与不饱和烃沸点的QSPR 研究

陈　艳

徐州教育学院化学系, 江苏徐州221006

收稿日期:2006-05-22 出版日期:2007-03-20 发布日期:2017-06-28
作者简介:陈艳(1968 - ), 女, 江苏太仓市, 副教授, 硕士
基金资助:
徐州市科技情报研究计划项目(20058217);徐州教育学院院长基金项目(2006HX03)

The QSPR Between Connectivity Index and Its Converse Index and Boiling Point of Aliphatic Unsaturated Hydrocarbon

Department of Chemistry , Xuzhou Education College , Xuz hou Jiangsu 221006, P. R. China

Received:2006-05-22 Published:2007-03-20 Online:2017-06-28

摘要/Abstract

摘要： 提出了一个新的原子点价δdi, 并在分子图的邻接矩阵的基础上, 由δdi建构新的连接性指数^mX_D 及其逆指数^mX_D^′。其中0 阶、1 阶指数(⁰X _D , ¹X _D , ⁰ X_D^′, ¹ X_D^′)分别与80 个单烯烃、39 个单炔烃、169 个不饱和烃(包括烯烃、炔烃、烯炔)的沸点进行相关, 复相关系数依次为0. 999 3, 0. 999 6, 0. 995 5 , 均优于著名Kier 指数( m Φυ)的回归结果。研究表明, 新建的¹ X _D 对不饱和链烃具有良好的结构选择性和性质相关性, 且计算方法简单, 物理意义明确,为准确预测不饱和链烃的沸点提供了简便的方法。

关键词: 连接性指数, 　逆指数, 　不饱和链烃, 　沸点, 　QSPR

Abstract:

On the basis of adjacency matrix , a novel connectivity indexes of mX D and its converse index mX D′were constructed from an approved new atomic v alence δdi . The correlation coefficients be tween 0 XD , 1 XD , 0 XD′, 1 XD′and boiling points for 80alkenes , 39alkynes and 169 aliphatic unsaturated hydrocarbons were made , which were 0. 999 3 , 0. 999 6, 0. 995 5, respectively and better than those of the famous Kier's index (mXv). The result shows that the new 1 XD with good structure selectivity , property relativity and clear physical meaning is easy to calculate , which provides an effective method to predict the aliphatic boiling points of the aliphatic unsaturated hydrocarbons.

Key words: Connectivity index, , Converse index, , Aliphatic unsaturated hydrocarbon, , Boiling point , , QSPR

陈　艳. 连接性指数及逆指数与不饱和烃沸点的QSPR 研究[J]. 石油化工高等学校学报, 2007, 20(1): 9-12.

CHEN Yan. The QSPR Between Connectivity Index and Its Converse Index and Boiling Point of Aliphatic Unsaturated Hydrocarbon[J]. Journal of Petrochemical Universities, 2007, 20(1): 9-12.