Academic Journals Database
Disseminating quality controlled scientific knowledge

QSPR Calculation of Normal Boiling Points of Organic Molecules Based on the Use of Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals

ADD TO MY LIST
 
Author(s): Maykel Pérez González | Andrey A. Toropov | Pablo R. Duchowicz | Eduardo A. Castro

Journal: Molecules
ISSN 1420-3049

Volume: 9;
Issue: 12;
Start page: 1019;
Date: 2004;
Original page

Keywords: Boiling point – Flexible Molecular Descriptors – Correlation Weighting of Atomic Orbitals.

ABSTRACT
We report the results of a calculation of the normal boiling points of a representative set of 200 organic molecules through the application of QSPR theory. For this purpose we have used a particular set of flexible molecular descriptors, the so called Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals. Although in general the results show suitable behavior to predict this physical chemistry property, the existence of some deviant behaviors points to a need to complement this index with some other sort of molecular descriptors. Some possible extensions of this study are discussed.