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Correlation between components of the Wiener index and partition coefficients of hydrocarbons
Author(s) -
Lukovits István
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440720
Subject(s) - wiener index , partition coefficient , logarithm , partition (number theory) , chemistry , mathematics , thermodynamics , computational chemistry , organic chemistry , combinatorics , physics , mathematical analysis , graph
A decomposition procedure has been proposed for the Wiener index W of molecules containing nonsaturated CC bonds. The logarithms of the n ‐octanol/water partition coefficients (log P ) of 81 hydrocarbons were correlated with components of the Wiener index. It was found that at least three types of conjugated CC bonds should be distinguished in order to explain the variation in the values of log P in terms of components of W . © 1992 John Wiley & Sons, Inc.