Prediction of enthalpy and standard Gibbs energy of vaporization of haloaromatics from atomic properties

• Type: Article in International Scientific Journal
• Date: 2015

Authors

Manuel J S Monte (Author) FCUP; Almeida, ARRP (Author) FCUP; Liebman, JF (Author) Other

Journal

Title: Chemosphere

Vol. 138

Pages: 478-485

ISSN: 0045-6535

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 7 Citations

Scopus - 7 Citations

Other information

Authenticus ID: P-00G-KY6

DOI: 10.1016/j.chemosphere.2015.06.096

Abstract (EN): Halogenated benzenes form a class of pollutants with a huge number of members - 1504 distinct benzene compounds, where one or more hydrogen atoms are replaced by halogens, may exist theoretically. This study presents a user friendly method for accurate prediction of vapor pressures and enthalpies of vaporization, at 298.15 K, of any mono or poly halobenzene compound. The derived equations for the prediction of those vaporization properties depend just on the number of each constituent halogen atom. This is a consequence of the absence of intramolecular interactions between the halogen atoms, revealed after examining vaporization results of ca. 40 halogenated benzenes. In order to rationalize the estimation equations, the contribution of the halogen atoms for the referred to above properties of vaporization was decomposed into two atomic properties - the volume and electron affinity. Extension of the applicability of the estimation method to substituted benzenes containing other substituent groups beyond halogen atoms as well as to some polycyclic aromatic species was tested with success.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 8