Estimation of sublimation enthalpies of solids constituted by aromatic and/or polycyclic aliphatic rings by using a group contribution method

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 statistica...

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Bibliographic Details
Published in:AIChE journal 2012-09, Vol.58 (9), p.2875-2884
Main Authors: Tabernero, Antonio, Valle, Eva M. Martín del, Galán, Miguel A.
Format: Article
Language:English
Subjects:
Aliphatic compounds
Analysis of variance
Applied sciences
Chemical compounds
Chemical engineering
Chemical thermodynamics
Chemistry
Consistency
Deviation
Enthalpy
Exact sciences and technology
General and physical chemistry
General. Theory
group contribution
pharmaceuticals
Polycyclic aromatic hydrocarbons
Rings (mathematics)
Solids
Sublimation
sublimation enthalpies
Tables (data)
Thermodynamics
Variance analysis
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Summary: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
ISSN:0001-1541
1547-5905
DOI:10.1002/aic.12779