A new model for solubility correlation and prediction in solid-supercritical fluid binary systems: From construction to evaluation

• A vitrification model describes solid solute solubility in supercritical fluids. • A novel solubility correlation-prediction model is proposed by adapting the VFT equation to the Chrastil model. • The new model overcomes the CS-VDW model’s failure to correlate certain systems. • The new model outperforms traditional models across five systems with AARD 4.24%–8.52%. • The new model enables solubility prediction via interpolation and extrapolation. Various supercritical solubility correlation models have been developed. This work first evaluated the Carnahan-Starling-van der Waals (CS-VDW) model and Chrastil model for correlating solid solubility in supercritical fluids using 29 binary systems (categorized into five groups: n -alkane–ethane, aromatic–ethane, aromatic–ethylene, n -alkane–CO 2 , aromatic–CO 2 ), each with 1–4 isotherms. The average absolute relative deviation (AARD) calculations showed both models had high deviations, with the CS-VDW model failing to correlate some systems. To address this, a new model was developed by applying the vitrification model to critical phenomena description and improving the Chrastil model. It overcomes the CS-VDW limitations, achieving the lowest correlation deviations (AARD: 8.52%, 6.62%, 6.04%, 5.08%, and 4.24% for the five groups) and excellent performance for high-solubility and bulky solutes. Additionally, the model achieved solubility predictions for some of the 29 systems through interpolation and extrapolation methods. Specifically, the predicted results for n -tritriacontane (AARD = 3.78%) and salicylic acid (AARD = 6.04%) in supercritical CO 2 showed good agreement with experimental values.