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

MixtureSolDB contains 175166 experimental solubility values within a temperature range from 252 to 383 K for 810 organic compounds as well as 3001 unique solute-binary solvent systems as well as 750 unique binary solvent mixtures extracted from 1115 peer-reviewed articles.

If you use this dataset, please cite our paper: https://doi.org/10.1038/s41597-026-07047-z

If you need a dataset for mono-solvents, BigSolDB 2.0 is available here: https://doi.org/10.5281/zenodo.15094979

The 20 columns of this dataset are explained as follows:

RecordID — stable unique identifier for each dataset row

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_Solvent2 — initial fraction of the second solvent component in the solvent mixture (before solute addition), expressed according to Fraction_Type

Fraction_Type — fraction type for Fraction_Solvent1 and Fraction_Solvent2 ('mole' for mole fraction, 'mass' for mass fraction)

Compound_Name — solute name

CAS — solute CAS number

PubChem_CID — solute PubChem_CID

FDA_Approved — indicates whether the solute is approved by the U.S. Food and Drug Administration (FDA)

Source — DOI of a data source for given values

IsPureSolventEndpoint — flag indicating whether the solvent mixture corresponds to a pure-solvent endpoint (Fraction_Solvent1 = 0 or 1)

Online visualization and search across the dataset are available here: https://mixturesoldb.streamlit.app/