BigSolDB: solubility dataset of substances in organic solvents and water in a wide range of temperatures

BigSolDB 2.0. is available here: https://zenodo.org/records/15094979 If you use this dataset, please cite our paper: https://doi.org/10.1038/s41597-025-05559-8 BigSolDB contains 54273 solubility values, 830 unique molecules and 138 individual solvents in the temperature range from 243.15 to 403.15K at atmospheric pressure. The 6 columns of this dataset are explained as follows: SMILES — SMILES representation of a dissolved compound T,K — Temperature in Kelvin Solubility — Experimental solubility value (mole fraction) Solvent — Name of the solvent SMILES_Solvent — SMILES of the solvent Source — a data source for given values