3d and 4d Molecular Models Derived from the Ideal Symmetry Method. Prediction of Alkanes Normal Boiling Points

Science Direct Working Paper No S1574-0331(04)70075-2

19 Pages Posted: 24 May 2017 Last revised: 2 Dec 2017

See all articles by Germán Krenkel

Germán Krenkel

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

Andrey Toropov

Vostok Holding Innovation Company

Eduardo Alberto Castro

Universidad Nacional de La Plata - Departamento de Quimica

Date Written: October 2001

Abstract

The Method of Ideal Symmetry is applied to define new 3D and 4D molecular descriptors on the basis of some analogies with the vertex distance sum in molecular graphs. These new descriptors are employed together with well known topological descriptors to make up a pool of available variables to perform a multilinear regression analysis of alkanes normal boiling points. Predictions are satisfactory and they compare fairly well with other available theoretical data. The fitting polynomials are improved through the analysis of nonlinear models and in such cases predictions are ameliorate, although not in a very spectacular manner. Finally, some possible extensions of the present study are pointed out.

Keywords: Physical Chemistry > Computational Chemistry, physchem/0110005

Suggested Citation

Krenkel, Germán and Toropov, Andrey and Castro, Eduardo Alberto, 3d and 4d Molecular Models Derived from the Ideal Symmetry Method. Prediction of Alkanes Normal Boiling Points (October 2001). Chemistry Preprint Archive Vol. 2001, Issue 10, pp 92-110. Available at SSRN: https://ssrn.com/abstract=2966467

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

Andrey Toropov

Vostok Holding Innovation Company ( email )

Sadis Azim 4th Street
Tashkent, 700000
Uzbekistan

Eduardo Alberto Castro (Contact Author)

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

Calle 47 y 115
La Plata, 1900
Argentina

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