Relationships between Kováts retention indices and molecular descriptors of 1-(2-hydroxy)-3-arylpropane-1,3-diones

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 yie...

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Detalles Bibliográficos
Autores principales: Romanelli, Gustavo Pablo, Jios, Jorge L., Autino, Juan Carlos, Cafferata, Lázaro F. R., Castro, Eduardo A.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2001
Materias:
Ciencias Exactas
Química
β-diketones
QSRR theory
retention index
Cetonas
Cromatografía de Gases
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/29018
http://www.hindawi.com/journals/tswj/2001/323658/abs/
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
Descripción
Sumario: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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