Calculation of molecular polarizability and water solubility of alkanes and alcohols

Authors
Duchowicz, P Castro, EA
Citation
P. Duchowicz et Ea. Castro, Calculation of molecular polarizability and water solubility of alkanes and alcohols, J INDIAN CH, 78(4), 2001, pp. 192-196
Citations number
21
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF THE INDIAN CHEMICAL SOCIETY
ISSN journal
00194522 → ACNP
Volume
78
Issue
4
Year of publication
2001
Pages
192 - 196
Database
ISI
SICI code
0019-4522(200104)78:4<192:COMPAW>2.0.ZU;2-F
Abstract
Molecular polarizabilities and water solubilities of alkanes and alcohols h ave been calculated resorting to quite simple regression equations within t he framework of the Quantitative Structure Activity (Property) Relationship s theory. Tile basic molecular descriptors are atoms and chemical bonds. Re sults are quite satisfactory and compare favorably with another one determi ned via more elaborated indices. Some possible future extensions of the met hod ale pointed out.