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

Citation
I. Gutman et E. Estrada, About the use of different molecular representations to predict physical-chemical properties of organic compounds., AFINIDAD, 56(482), 1999, pp. 253-256
Citations number
17
Categorie Soggetti
Chemistry
Journal title
AFINIDAD
ISSN journal
00019704 → ACNP
Volume
56
Issue
482
Year of publication
1999
Pages
253 - 256
Database
ISI
SICI code
0001-9704(199907/08)56:482<253:ATUODM>2.0.ZU;2-4
Abstract
The structure of an alkane can not only be represented by the standard mole cular graph, but also through a diversity of other molecular graphs. We sho w that Wiener indexes, determined for any of these molecular graphs, which represent the same molecule, are linear related. Therefore, in relation wit h the application of this index for the prediction of physical-chemical pro perties of the alkanes, the results will be the same, independently of the use of any of these molecular representantions.