QSPR Modeling of Heats of Combustion for Carboxylic Acids

P.R. DUCHOWICZ; J.C.M. GARRO; M.F. ANDRADA; EDUARDO ALBERTO CASTRO; F.M. FERNÁNDEZ

Qsar Comb Sci

Año: 2007 vol. 5 p. 647 - 652

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 Stepwise Inclusion 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.