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Thermodynamics and Molecular-Scale Phenomena
Estimation of sublimation enthalpies of solids constituted by aromatic and/or polycyclic aliphatic rings by using a group contribution method
Article first published online: 25 OCT 2011
DOI: 10.1002/aic.12779
Copyright © 2011 American Institute of Chemical Engineers (AIChE)
Additional Information
How to Cite
Tabernero, A., Valle, E. M. M. d. and Galán, M. A. (2012), Estimation of sublimation enthalpies of solids constituted by aromatic and/or polycyclic aliphatic rings by using a group contribution method. AIChE J., 58: 2875–2884. doi: 10.1002/aic.12779
Publication History
- Issue published online: 8 AUG 2012
- Article first published online: 25 OCT 2011
- Accepted manuscript online: 19 SEP 2011 09:27AM EST
- Manuscript Revised: 14 SEP 2011
- Manuscript Received: 21 JUN 2011
Funded by
- Ministerio de Ciencia e Innovación (Spain). Grant Number: CTQ2009-08222 (PPQ Subprogram)
- Abstract
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- Cited By
Keywords:
- sublimation enthalpies;
- group contribution;
- pharmaceuticals;
- polycyclic aromatic hydrocarbons
Abstract
A group contribution (GC) method is developed to predict the sublimation enthalpy of only any compound constituted with polycyclic aromatic hydrocarbons and/or polycyclic aliphatic rings with an average absolute relative deviation of 8.98% and an average absolute error of 9.22 kJ·mol−1. A statistical analysis (ANOVA table) and two validation tests are performed to show the consistency of the method. This GC method can speed up several processes in which it is required the value of the sublimation enthalpy of a solid with these characteristics (pharmaceuticals for instance). However, this method must not be used with inorganic compounds or organic solids with noncyclic structure. © 2011 American Institute of Chemical Engineers AIChE J, 2012