INVESTIGADORES
GARRO MARTINEZ Juan Ceferino
artículos
Título:
QSPR Modeling of Heats of Combustion for Carboxylic Acids
Autor/es:
PABLO R. DUCHOWICZ; JUAN C. M. GARRO; MATÍAS F. ANDRADA; EDUARDO A. CASTRO; FRANCISCO M. FERNÁNDEZ
Revista:
QSAR & COMBINATORIAL SCIENCE
Referencias:
Año: 2007 p. 647 - 652
ISSN:
1611-020X
Resumen:
Abstract
In the present study, the predictions for heats of combustion achieved with a modified
Kharash model are compared with results obtained from the QSPR theory. The
homogeneous set of carboxylic acids investigated comprises 52 compounds, and a pool of
1202 theoretically defined molecular descriptors provided by the software Dragon 5 are
explored using both the Forward Stepwise Regression technique and the new proposed
Replacement Method procedure. Final results suggest that the linear regression analyses
employed are not able to lead to a better quality model.