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.
|Number of pages||15|
|Publication status||Published - Dec 2004|
- Boiling point
- Correlation Weighting of Atomic Orbitals
- Flexible Molecular Descriptors
ASJC Scopus subject areas
- Organic Chemistry