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- Title
USING THE TOPOLOGICAL INDEX ZEP IN QSPR STUDIES OF ALCOHOLS.
- Authors
Berinde, Zoiţa Mărioara
- Abstract
The paper is devoted to the modelling of a class of molecular compounds containing heteroatoms (alcohols) by means of the concept of weighted electronic distance and the corresponding connectivity matrix CEP. A topological index derived from this matrix, the ZEP topological index, is then correlated with the boiling point (BP) and the water solubility (log(1/S)) of alcohols, using simple and multiple linear regression analysis. In order to improve the simple models we also calculated a novel parameter, Hd, derived from the usual topological distances between the vertices of the graph. The obtained results indicate the combination of ZEP and Hd indices as a promise in the QSPR analysis of complex compounds.
- Publication
Studia Universitatis Babes-Bolyai, Chemia, 2009, Issue 4, p341
- ISSN
1224-7154
- Publication type
Academic Journal