engleski

Boiling Points of Alcohols - A Comparative QSPR Study

The present report was motivated by recent papers (M. Randic, M. Pompe, D. Mills and S. C. Basak, Variable Connectivity Index as a Tool for Modeling Structure-Property Relationships, Molecules 2004, 9, 1177-1193 ; G. Krenkel, E. Castro and A. A. Toropov, Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants, J. Mol. Struct. (THEOCHEM) 2001, 542, 107-113), and curiosity to see whether our CROMRsel modeling procedure leads to the QSPR model comparable to their very good models. We used the CROMRsel multivariate procedure that has been designed to select the best possible model among the set of models obtained for a given number of descriptors, the criterion being the standard error of estimate. The CROMRsel procedure reproduced the Randic-Pompe-Mills-Basak structure-boiling point model and produced a two-descriptor model close to the Krenkel-Castro-Toropov model. The CROMRsel multivariate procedure is found to be competitive to the very good QSPR modeling schemes from the literature.

aliphatic alcohols; boiling points; CROMRsel procedure; molecular descriptors; molecular graph; topological indices; quantitative structure– property relationships; QSPR

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