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

Saunders, Robert Alun and Platts, James Alexis 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: 19 Dec 2017 03:04
URI: http://orca.cf.ac.uk/id/eprint/12513

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