BigSolDB 2.1: A Comprehensive Dataset of Solubility Values for Organic Compounds in Organic Solvents and Water at Various Temperatures

If you use this dataset, please cite our paper: https://doi.org/10.1038/s41597-025-05559-8

If you need a dataset for binary mixtures, MixtureSolDB is available here: https://doi.org/10.5281/zenodo.18660057

BigSolDBv.2.1 contains 112465 experimentally measured solubility values of 1525 organic compounds in 218 solvents reported in the 1687 literature peer-reviewed articles

The 12 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

Solvent — solvent name

SMILES_Solvent — SMILES representation of the solvent molecule

Solubility(mole_fraction) — the reported solubility value expressed in mole fraction of solute

Solubility(mol/L) — the recalculated solubility value expressed in molar concentration of solute (mol/L)

LogS(mol/L) — decimal logarithm of the recalculated solubility value expressed in molar concentration of solute (mol/L)

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

An addition dataset of solvents densities values is also presented.

The 4 columns of this dataset are explained as follows:

Solvent — solvent name

Temperature_K — temperature for the reported density value, K

Density_g/cm^3 – the reported density value

Source — data source for given values

An additional note - the values in columns 'Solubility(mol/L)' and 'LogS(mol/L)' were recalculated from the mole fraction values reported in the source articles ('Solubility(mole_fraction)' column), using the densitites of solvents expressed in BigSolDBv2.0_densities.csv.

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