一种新的连接性指数及其逆指数与烷烃、 脂肪醛酮沸点的定量关系

一种新的连接性指数及其逆指数与烷烃、脂肪醛酮沸点的定量关系

冯长君, 杨伟华

徐州师范大学化学系，徐州 221009

收稿日期:2002-05-28 修回日期:1900-01-01 出版日期:2003-01-26 发布日期:2003-01-26
通讯作者: 冯长君

QSPR Models of Boiling Points of Alkanes and Aliphatic Aldekydes, Alkanones with a Novel Connectivity Index and Its Converse Index

FENG Chang-jun, YANG Wei-hua

Department of Chemistry, Xuzhou Normal University, Xuzhou 221009, China

Received:2002-05-28 Revised:1900-01-01 Online:2003-01-26 Published:2003-01-26
Contact: FENG Chang-jun

摘要/Abstract

摘要： 依据有机物系统命名法原则和成键原子结构特征，定义原子的染色序数(f_i)，它对烷烃及其衍生物分子中非氢原子实现惟一性表征. 在分子图的邻接矩阵基础上由f_i建构新的连接性指数(^mQ)及其逆指数（^mQ）. 85种链烷烃的沸点( Ｔ_b)与其中的^０Q, ¹Q及碳原子的最大支化度(δ_max)的回归方程为： ln(714-Ｔ_b)=-0.1472 ^０Q-0.0041¹Q+0.0089δ_max+6.5164， R=0.998 9； 72种脂肪族醛酮的Ｔ_b与¹Q， ¹ Q^及δ_max的三元方程为： ln(693-Ｔ_b)=-0.22671 Q-0.0067¹Q^+0.0301δ_max+6 .1425， R=0.999 0. 这157种有机物的Ｔ_b与^０Q， ¹Q及δ_max 的QSPR模型为： ln(690-Ｔ_b)=-0.0320^０Q^+0.0005 ¹Q+0.0195δ_max+6.1590， R=0.997 6. 结果表明，所建指数具有良好的结构选择性和性质相关性，计算方法简单，结果准确.

关键词: 染色序数, 连接性指数, 逆指数, 烷烃, 脂肪族醛酮, 沸点, QSPR模型

Abstract: An atomic colouring number (f_i) defined on the basis of the syst ematic n omenclature principle of organic compounds and the structure characteristics of bonding atoms has excellent selectivity for non-hydrogen atoms in alkanes and alkyl derivative molecules. On the basis of adjacency matrix, two novel connec tivity indexes (^mQ and its converse index ^mQ^ ) are constructed from f_i. The boiling points (Ｔ_b, K) of 85 alkanes can be expressed by means of ^０Q¹Qand δ_max (the largest point valence of carbon atom): ln(714-Ｔ_b)=－0.1472 ^０Q－0.0041¹Q+0.0089δ_max+6.5164， R=0.998　9； A satisfactory function for 72 aliphatic aldehydes and alkanones is established, i.e.： ln(693-Ｔ_b)=－0.2267^{1< /sup>
Q－0.0067¹Q+0.0301δ_max+6.1425，
R=0.999　0. The boiling points for above mentioned 157 organic compounds
are expressed as： ln(690-Ｔ_b)=－0.0320^０Q+ 0.0005
¹Q+0.0195δ_max+6.1590， R=0.99
7　6. Their correlativities are more ideal than those by the literature method
s. It is concluded that the indices bear good structure selectivity and property rel
ativity. For this new method the calculation is convenient and the result is accurate.}

Key words: atomic colouring number, connectivity index, converse index, alkane, a liphatic aldehydes and alkanones, boiling point, QSPR model

中图分类号:

O6-051

冯长君, 杨伟华. 一种新的连接性指数及其逆指数与烷烃、脂肪醛酮沸点的定量关系[J]. J4, 2003, 41(01): 97-101.

FENG Chang-jun, YANG Wei-hua. QSPR Models of Boiling Points of Alkanes and Aliphatic Aldekydes, Alkanones with a Novel Connectivity Index and Its Converse Index[J]. J4, 2003, 41(01): 97-101.