An Improved Qspr Modeling of Hydrocarbon Dipole Moments

Science Direct Working Paper No S1574-0331(04)70189-7

12 Pages Posted: 7 Jun 2017 Last revised: 6 Jan 2018

See all articles by Igor V. Nesterov

Igor V. Nesterov

Scientifical Research Institute

Andrey A. Toropov

Vostok Holding Innovation Company

Eduardo Alberto Castro

Universidad Nacional de La Plata - Departamento de Quimica

Pablo Duchowics

Universidad Nacional de La Plata - Departamento de Quimica

Date Written: April 2004

Abstract

Dipole moments of hydrocarbons are not an easy property to model with conventional 2D descriptors. A comparison of the performance of the most common used sets of topological descriptors is presented, each set containing descriptors derived from the regular and Detour distance matrix, Electrotopological State Indexes, and the basic number of atoms of each type and bonds. Data were taken on a representative set of 35 hydrocarbon dipole moments previously reported and the classical Multivariable Regression Analysis for establishing the models is employed.

Keywords: Dipole moments, Hydrocarbons, QSPR, Topological descriptors, Molecular connectivity method, Multivariable Regression Analysis, E-State Indexes

Suggested Citation

Nesterov, Igor V. and Toropov, Andrey A. and Castro, Eduardo Alberto and Duchowics, Pablo, An Improved Qspr Modeling of Hydrocarbon Dipole Moments (April 2004). Chemistry Preprint Archive Vol. 2004, Issue 4, pp 169-180. Available at SSRN: https://ssrn.com/abstract=2978979

Igor V. Nesterov

Scientifical Research Institute

F. Khodjaev Street 25
Tashkent, 700125
Uzbekistan

Andrey A. Toropov

Vostok Holding Innovation Company

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

Pablo Duchowics

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

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