Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
|ABSTRACT - Internet Electron. J. Mol. Des. April 2006, Volume 5, Number 4, 192-200|
Boiling Points of Alcohols - A Comparative QSPR Study
Dusanka Janezic, Bono Lucic, Sonja Nikolic, Ante Milicevic, and Nenad Trinajstic
Internet Electron. J. Mol. Des. 2006, 5, 192-200
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.