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 OrbitalsAuthor(s): Maykel PÃƒÂ©rez GonzÃƒÂ¡lez | Andrey A. Toropov | Pablo R. Duchowicz | Eduardo A. Castro
Journal: Molecules ISSN 1420-3049
Volume: 9; Issue: 12; Start page: 1019; Date: 2004;
Keywords: Boiling point Ã¢Â€Â“ Flexible Molecular Descriptors Ã¢Â€Â“ Correlation Weighting of Atomic Orbitals.
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.