Abstract
AbstractLinear 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. Copyright © 2001 John Wiley & Sons, Ltd.
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