The Scientific World Journal

The Scientific World Journal / 2001 / Article

Research Article | Open Access

Volume 1 |Article ID 323658 | https://doi.org/10.1100/tsw.2001.399

Gustavo P. Romanelli, Jorge L. Jios, Juan C. Autino, Lázaro F.R. Cafferata, Eduardo A. Castro, "Relationships between Kováts Retention Indices and Molecular Descriptors of 1-(2-Hydroxy)-3-Arylpropane-1,3-Diones", The Scientific World Journal, vol. 1, Article ID 323658, 9 pages, 2001. https://doi.org/10.1100/tsw.2001.399

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

Academic Editor: Joseph Chamberlain
Received27 Aug 2001
Revised12 Nov 2001
Accepted14 Nov 2001

Abstract

Experimental and theoretical results for retention index of a set of 20 beta-diketones are given. The quantitative structure-chromatographic retention relationships (QSRR) theory is employed and six molecular descriptors are chosen to compute the fitting polynomials. Multiple regression analysis yields 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.


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