Linear free energy relationship analysis of the solubility of solids in supercritical CO2

Saunders, Robert Alun and Platts, James Alexis ORCID: https://orcid.org/0000-0002-1008-6595 2001. Linear free energy relationship analysis of the solubility of solids in supercritical CO2. Journal of Physical Organic Chemistry 14 (9) , pp. 612-617. 10.1002/poc.408

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Abstract

Linear free energy relationship (LFER) methods were used to construct a model for the solubility of a species in supercritical CO2. The final model was based on 64 molecules and 782 data points, employing a modified version of the Abraham LFER equation incorporating π1, the dipolarity/polarizability of the CO2 at a given density. This allowed us to model data ranging from 308 to 435 K and 74.3 to 410 bar, with an accuracy of ±0.65 log mole fraction units. The model shows that solubility in supercritical CO2 is favoured by the presence of π and n electron pairs and hydrogen-bond basicity. Solute size and hydrogen-bond acidity are less important, whereas polarity/polarizability is statistically insignificant

Item Type:	Article
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Uncontrolled Keywords:	Supercritical carbon dioxide ; LFER ; Hydrogen bonding
Publisher:	WileyBlackwell
ISSN:	1099-1395
Last Modified:	18 Oct 2022 13:08
URI:	https://orca.cardiff.ac.uk/id/eprint/12513

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