Prediction of solute solubility in supercritical carbon dioxide: A novel semi-empirical model

Abstract

Solubility data of solutes in supercritical fluids (SCF) are crucial for designing extraction processes, such as extraction using SCF or micronization of drug powders. A new empirical equation is proposed to correlate solute solubility in supercritical carbon dioxide (SC CO 2) with temperature, pressure and density of pure SC CO 2. The proposed equation is ln y 2 = J 0 + J 1 P 2 + J 2 T 2 + J 3 ln ρ where y 2 is the mole fraction solubility of the solute in the supercritical phase, J 0 − J 3 are the model constants calculated by least squares method, P (bar) is the applied pressure, T is temperature (K) and ρ is the density of pure SC CO 2. The accuracy of the proposed model and three other empirical equations employing P, T and ρ variables was evaluated using 16 published solubility data sets by calculating the average of absolute relative deviation (AARD). The mean AARD for the proposed model is 7.46 (±4.54) %, which is an acceptable error when compared with the experimental uncertainty. The AARD values for other equations were 11.70 (±23.10), 6.895 (± 3.81) and 6.39 (±6.41). The mean AARD of the new equation is significantly lower than that obtained from Chrastil et al. model and has the same accuracy as compared with Bartle et al. and Mèndez-Santiago–Teja model. The proposed model presents more accurate correlation for solubility data in SC CO 2. It can be employed to speed up the process of SCF applications in industry.