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

Science Direct Working Paper No S1574-0331(04)70079-X

8 Pages Posted: 24 May 2017 Last revised: 2 Dec 2017

See all articles by Gustavo Romanelli

Gustavo Romanelli

Universidad Nacional de La Plata - Departamento de Quimica

J.L. Jios

Universidad Nacional de La Plata - Departamento de Quimica

Lázaro Cafferata

Universidad Nacional de La Plata - Departamento de Quimica

Date Written: October 2001

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

Suggested Citation

Romanelli, Gustavo and Jios, J.L. and Cafferata, Lázaro, Relationships between Kovats Retention Indices and Molecular Descriptors of 1-(2-Hydroxy)-3-Arylpropane-1,3-Diones (October 2001). Science Direct Working Paper No S1574-0331(04)70079-X, Available at SSRN: https://ssrn.com/abstract=2966471

Gustavo Romanelli

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

J.L. Jios

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

Lázaro Cafferata

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

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