Chemical Physics Letters, Vol.369, No.3-4, 325-334, 2003
QSPR modeling of heat of formation and heat of vaporization of aliphatic ketones by means of electrotopological indices
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-4 to C-12 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. (C) 2003 Elsevier Science B.V. All rights reserved.