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
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: 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
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