Semi-Empirical Models and Cubic Equations of State for Correlation of Solids Solubility in scCO2: From Simple to Complex Substances

Abstract

The present paper examines the performance of cubic equations of state (CEoSs) and semi-empirical density-based models in correlating the solubility in supercritical carbon dioxide (scCO2) of several solid compounds of interest to the food industry, namely 2-propenamide, bixin, β-carotene and C-tetramethylcalix[4]resorcinarene. The four target solutes are with increasing structural complexity and, are typically pure solids, at ambient or slightly elevated temperatures.The Soave-Kwong-Redlich (SRK) CEoS with the one-fluid van der Waals mixing rule was chosen as representative of the class of CEoSs, while the group of the density-based models includes Chrastil model, Kumar and Johnston model, Bartleet al. model, Méndez–Santiago and Teja model, Garlapati and Madras model, Nejadet al. model and Khansaryet al. model.The results obtained reveal that the more recently advocated density-based models (Garlapati and Madras, Nejadet al. and Khansaryet al. models) perform better than the other models with overall average absolute deviations, AARD %, of 6.3, 7.8 and 7.2 %, respectively. The 9.1% overall AARD for the SRK CEoS was considered satisfactory since it can be used as a reliable thermodynamic model to predict the solubility of any compound for which there are no sufficient experimental data available.