MixtureSolDB, dataset of solubility values for organic compounds in binary mixtures of solvents at various temperatures

MixtureSolDB contains 175626 experimental solubility values within a temperature range from 252 to 383 K for 813 organic compounds as well as 3023 unique solute-binary solvent systems as well as 750 unique binary solvent mixtures extracted from 1119 peer-reviewed articles. If you need a dataset for mono-solvents, BigSolDB 2.0 is available here: https://doi.org/10.5281/zenodo.15094979 The 17 columns of this dataset are explained as follows: SMILES_Solute — SMILES representation of the solute molecule Temperature_K — temperature for the reported solubility value, K Solubility(mole_fraction) — the reported solubility value expressed as mole fraction of solute LogS(mole_fraction) — decimal logarithm of the solubility expressed as mole fraction of solute Solubility(g/100g) — the recalculated solubility value expressed as grams of solute per 100 g of solvent LogS(g/100g) — decimal logarithm of the solubility expressed as grams of solute per 100 g of solvent Solvent1 — name of the first solvent component in the solvent mixture Solvent2 — name of the second solvent component in the solvent mixture SMILES_Solvent1 — SMILES representation of the first solvent component SMILES_Solvent2 — SMILES representation of the second solvent component Fraction_Solvent1 — initial fraction of the first solvent component in the solvent mixture (before solute addition), expressed according to Fraction_Type Fraction_Type — fraction type for Fraction_Solvent1 ('mole' for mole fraction, 'mass' for mass fraction) Compound_Name — solute name CAS — solute CAS number PubChem_CID — solute PubChem_CID FDA_Approved — designation if the solute is a FDA approved drug. ‘Yes’ is stated for FDA approved drugs while ‘No’ is stated for others. Source — DOI of a data source for given values Online visualization and search across the dataset are available here: https://mixturesoldb.streamlit.app/