Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants
Science Direct Working Paper No S1574-0331(04)70460-9
8 Pages Posted: 26 May 2017 Last revised: 23 Dec 2017
Date Written: March 2001
We report the calculation of boiling points for several alkyl alcohols through the use of improved molecular descriptors based on the optimization of correlation weights of local invariants of graphs. As local invariants we have 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 enough predictions of the property under study. Comparison with other similar approximation reveals a very good behavior of the present method.The use of higher order polynomials do not seem to be necessary to improve results regarding the simple linear fitting equations. Some possible future extensions are pointed out in order to achieve a more definitive conclusion about this approximation.
Keywords: Physical Chemistry > Theoretical Chemistry, physchem/0103016
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