About the use of different molecular representations to predict physical-chemical properties of organic compounds.

被引：0

作者：

Gutman, I

Estrada, E

机构：

[1] Univ Kragujevac, Fac Sci, YU-34000 Kragujevac, Yugoslavia

[2] Univ Cent Las Villas, Fac Quim & Farmacia, Dept Farmacia, Santa Clara 54830, Villa Clara, Cuba

来源：

AFINIDAD | 1999年 / 56卷 / 482期

关键词：

molecular graph; graph representation (of alkanes); Wiener index; molecular topology;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structure of an alkane can not only be represented by the standard molecular graph, but also through a diversity of other molecular graphs. We show that Wiener indexes, determined for any of these molecular graphs, which represent the same molecule, are linear related. Therefore, in relation with the application of this index for the prediction of physical-chemical properties of the alkanes, the results will be the same, independently of the use of any of these molecular representantions.

引用

页码：253 / 256

页数：4

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