Comprehensive compilation and curation of CO2 solubility in 438 distinct ionic liquids: Expanding the chemical space

This work presents a curated database of CO 2 solubility in ionic liquids (ILs), resulting from the aggregation and harmonization of major literature datasets. The database is as far as possible built through backtracking to the original publications, to ensure data integrity. It comprises 17 317 experimental data points covering 438 distinct ILs (123 distinct cations and 149 distinct anions) across broad operating ranges (243.20–453.15 K and up to 1001.2 bar). The database integrates SMILES strings for each component, along with electronic and geometric features derived from DFT-optimized structures, including chemical hardness, electronegativity, dipole moment, radius of gyration, and Normalized Principal moment of inertia Ratios. By bridging fundamental quantum descriptors with curated experimental results for both physical and chemical absorption, this consolidated dataset provides a robust foundation for developing interpretable machine learning models and advancing the rational design of ILs for carbon capture technologies.