QSPR Modeling of Heats of Combustion for Carboxylic Acids

PABLO R. DUCHOWICZ; JUAN C. M. GARRO; MATÍAS F. ANDRADA; EDUARDO A. CASTRO; FRANCISCO M. FERNÁNDEZ

QSAR & COMBINATORIAL SCIENCE

Año: 2007 p. 647 - 652

1611-020X

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.