A set of 373 molecular descriptors was calculated for use in the hierarchical quantitative structure-property relationship (QSPR) modeling of normal boiling point for a database consisting of 1015 diverse chemicals. Topological descriptors (partitioned into topostructural and topochemical classes) and geometrical descriptors were utilized in a hierarchical fashion in the model development process. The results indicate that the quickly and easily calculated topological descriptors are sufficient in accounting for the majority of the variance and that the geometrical descriptors improve the quality of the model only minimally.
|Original language||English (US)|
|Number of pages||16|
|State||Published - Dec 1 2001|