QSPR modeling of the enthalpy of formation based on Partial Order Ranking

Abstract:

A new pbkp_redictive method based on Partial Order Ranking is introduced in the realm of the QSPR-QSAR Theory using a single descriptor as variable and which is simple enough to perform calculations by hand. Comparisons are made with a model relying on the Least Squares Method subjected to the modeling of the Enthalpy of Formation from Elements exhibed by a set of 51 hydrocarbon molecules by means of a flexible type descriptor. The results achieved with the proposed method are quite satisfactory and its future aplicability seems to be very promising. © 2005 Springer Science+Business Media, Inc.

Año de publicación:

2005

Keywords:

• Least Squares method
• Flexible descriptor
• Enthalpy of formation from elements
• Partial order ranking
• QSPR-QSAR Theory

Fuente:

scopus