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Estimation of sublimation enthalpies of solids constituted by aromatic and/or polycyclic aliphatic rings by using a group contribution method
Author(s) -
Tabernero Antonio,
Valle Eva M. Martín del,
Galán Miguel A.
Publication year - 2012
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.12779
Subject(s) - sublimation (psychology) , enthalpy , chemistry , group contribution method , enthalpy of sublimation , relative standard deviation , thermodynamics , absolute deviation , vapor pressure , standard enthalpy change of formation , standard enthalpy of formation , organic chemistry , chromatography , statistics , mathematics , phase equilibrium , physics , psychology , detection limit , psychotherapist , phase (matter)
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