Each data point includes corresponding experimental conditions, specifically temperature and pressure, along with the solubility of the solute expressed as a mole fraction (y 2 ). The structures of all solutes were standardized and converted into computer-readable identifiers using the Simplified Molecular Input Line Entry System (SMILES). The primary challenge associated with the compiled dataset was the presence of interlaboratory duplicates, i.e. solubility data for the same dissolved compounds were reported by multiple sources under identical pressure and temperature conditions. In cases where multiple experimental values were available for a given compound at the same pressure and temperature, the median solubility value was selected. For identical isotherms, a systematic data reduction procedure was implemented. This procedure involved merging data for each isotherm (with a tolerance of ±1 K) and subsequently approximating the natural logarithm of solubility values using a linear function dependent on CO 2 density. It is obvious that the quality of data and their validity is a major parameter in evaluating the models' performances. There are some differences in the reported data in the literature and large variability is expected in repeating the measurement of the solubility in scCO 2 even at the same experimental condition.