QSPR modeling of heats of combustion for carboxylic acids

Abstract:

In the present study, the pbkp_redictions 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. © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.

Año de publicación:

2007

Keywords:

• Heat of combustion
• QSPR Theory
• Multivariable regression analysis
• Carboxylic acid

Fuente:

scopus