THE APPLICATION OF TOPOLOGICAL INDEXES (IT) FOR PREDICTION OF THE RM VALUES OF ISOMERIC ALCOHOLS .5.

Authors
Citation
A. Pyka, THE APPLICATION OF TOPOLOGICAL INDEXES (IT) FOR PREDICTION OF THE RM VALUES OF ISOMERIC ALCOHOLS .5., JPC. Journal of planar chromatography, modern TLC, 7(1), 1994, pp. 41-49
Citations number
41
Categorie Soggetti
Chemistry Analytical
ISSN journal
09334173
Volume
7
Issue
1
Year of publication
1994
Pages
41 - 49
Database
ISI
SICI code
0933-4173(1994)7:1<41:TAOTI(>2.0.ZU;2-A
Abstract
Selected aromatic alcohols have been separated by TLC and correlations sought between R(M), the partition coefficient, log P, calculated usi ng Rekker fragmental constants, and the numerical values of the topolo gical indexes M, 0X(v), 1X(v), 2X(v), 3X(v), W, I(B), A, 0B, 1B, 2B, B -2(q), 3B, B-3(q), C, D, and X012. Many correlation coefficients (r > 0.99) were indicative of high correlation, enabling prediction of R(M) , log P, and numerical values of topological indexes for the alcohols investigated. By suitable transformation of the equations obtained it was possible to derive new correlation equations enabling the calculat ion of numerical values of topological indexes which could be used in the formulation of rules for analytical identification of the compound s studied.