Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants

Science Direct Working Paper No S1574-0331(04)70464-6

7 Pages Posted: 26 May 2017 Last revised: 23 Dec 2017

See all articles by Germán Krenkel

Germán Krenkel

Universidad Nacional de La Plata - Departamento de Ingeniería de la Producción, Facultad de Ingeniería

Eduardo Alberto Castro

Universidad Nacional de La Plata - Departamento de Quimica

Andrey Toropov

Vostok Holding Innovation Company

Date Written: March 2001

Abstract

We report he 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 another 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/0103020

Suggested Citation

Krenkel, Germán and Castro, Eduardo Alberto and Toropov, Andrey, Improved Molecular Descriptors Based on the Optimization of Correlation Weights of Local Graph Invariants (March 2001). Science Direct Working Paper No S1574-0331(04)70464-6, Available at SSRN: https://ssrn.com/abstract=2969505

Germán Krenkel

Universidad Nacional de La Plata - Departamento de Ingeniería de la Producción, Facultad de Ingeniería ( email )

Calles 1 y 47
La Plata, 1900
Argentina

Eduardo Alberto Castro (Contact Author)

Universidad Nacional de La Plata - Departamento de Quimica ( email )

Calle 47 y 115
La Plata, 1900
Argentina

Andrey Toropov

Vostok Holding Innovation Company ( email )

Sadis Azim 4th Street
Tashkent, 700000
Uzbekistan

Do you have a job opening that you would like to promote on SSRN?

Paper statistics

Downloads
4
Abstract Views
131
PlumX Metrics