Qspr Modeling of Heat of Formation and Heat of Vaporization of Aliphatic Ketones by Means of Electrotopological Indices

Science Direct Working Paper No S1574-0331(04)70895-4

14 Pages Posted: 7 Jun 2017 Last revised: 20 Jan 2018

See all articles by Damian Marino

Damian Marino

Universidad Nacional de La Plata - Departamento de Quimica

Pablo Peruzzo

Universidad Nacional de La Plata - Departamento de Quimica

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

Date Written: October 2002

Abstract

This work deals with the application of the electrotopological index to calculate the enthalpies of formation and vaporization of a set of 39 linear and non-linear C to C aliphatic ketones within the realm of QSPR theory. Two variants of this index are employed and results show the best results are obtained when the polar and hydrophobic portion of the molecules are taken into consideration.

Keywords: QSPR, Heat of formation, Heat of vaporization, Aliphatic Ketones, Electrotopological indices

Suggested Citation

Marino, Damian and Peruzzo, Pablo and Krenkel, Germán and Castro, Eduardo Alberto, Qspr Modeling of Heat of Formation and Heat of Vaporization of Aliphatic Ketones by Means of Electrotopological Indices (October 2002). Science Direct Working Paper No S1574-0331(04)70895-4, Available at SSRN: https://ssrn.com/abstract=2981282

Damian Marino

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

Pablo Peruzzo

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

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

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