An Atom Counting QSPR Protocol

Details An Atom Counting QSPR Protocol An Atom Counting QSPR Protocol

2006-11-22

arxiv.org/abs/physics/0611204v1

Physics

Chemical Physics

35 pages, 10 figures, 10 tables

Scientific paper

A deceptively simple descriptor, viz. the number of carbon / non-hydrogenic atoms present in a molecule, is proposed for the development of useful quantitative-structure-property-relationship (QSPR) models. It is tested in models pertaining to the estimation of boiling point of alcohols, enthalpy of vaporization of polychlorinated biphenyls (PCBs), n-octanol / water partition coefficient of PCBs and chloroanisoles, pKa values of carboxylic acids, phenols and alcohols etc. Very high values of various regression coefficients (R2, R2CV, R2Ad) suggest the significance of this descriptor which further improves in the resulting two-parameter QSPR models with electrophilicity or its local variant as an additional descriptor.

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