Relationships between Kovats Retention Indices and Molecular Descriptors of 1-(2-Hydroxy)-3-Arylpropane-1,3-Diones

Abstract

Experimental and theoretical results for retention index of a set of twenty beta-diketones are given. The QSRR theory is employed and six molecular descriptors are chosen to compute the fitting polynomials. Multiple regression analysis yields quite satisfactory results when one resorts to several variables equations, instead of computing just one- variable formulae. Average absolute deviations from experimental results are rather low which seems to point out the suitability of the present approach.

Keywords: β-diketones, QSRR theory, Retention index, Molecular descriptors