We consider an improvement of a multiple regression analysis (MRA) for the correlation of boiling points of alcohols using descriptors that involve a variable part. In the search for the best descriptors based on weighted paths we came upon a novel molecular descriptor, the use of which was apparently overlooked in the past. The novel descriptor counts paths of length three; however, only those associated with an oxygen atom are counted.
|Original language||English (US)|
|Number of pages||7|
|Journal||Journal of chemical information and computer sciences|
|State||Published - Dec 1 2001|