Relationships between Kováts Retention Indices and Molecular Descriptors of 1-2-Hydroxy-3-Arylpropane-1,3-DionesReportar como inadecuado




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TheScientificWorldJOURNAL - Volume 1 2001, Pages 897-905

Research Article

LADECOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Calles 47 y 115, La Plata 1900, Argentina

CEQUINOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C.
962, La Plata 1900, Argentina

Received 27 August 2001; Revised 12 November 2001; Accepted 14 November 2001

Academic Editor: Joseph Chamberlain

Copyright © 2001 Gustavo P.
Romanelli et al.


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.





Autor: Gustavo P.
Romanelli, Jorge L.
Jios, Juan C.
Autino, Lázaro F.R.
Cafferata, and Eduardo A.
Castro


Fuente: https://www.hindawi.com/



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