QSPR Modeling of heat of formation and heat of vaporization of aliphatic ketones by means of electropological indices

MARINO, D.J.G.; PERUZZO, P.J.; KRENKEL, G.; CASTRO, E.A.

CHEMICAL PHYSICS LETTERS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2003 vol. 369 p. 325 - 334

0009-2614

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 C4 to C12 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.