Improved molecular descriptors to calculate boiling points based on the optimization of correlation weights of local graph invariants

We report the calculation of boiling points for several alkyl alcohols thro ugh the use of improved molecular descriptors based on the optimization of correlation weights of local invariants of graphs. As local invariants we h ave used the presence of different chemical elements (i.e. C, H, and O) and the existence of different vertex degree values (i.e. 1, 2, 3 and 4). The inherent flexibility of the chosen molecular descriptor seems to be rather suitable to obtain satisfactory predictions of the property under study. Co mparison with other similar approximation reveals a very good behavior of t he present method. The use of higher order polynomials do not seem to be ne cessary to improve the results regarding the simple linear fitting equation s. Some possible future extensions are pointed out in order to achieve a mo re definitive conclusion about this approximation. (C) 2001 Elsevier Scienc e B.V. All rights reserved.