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

BigSolDB v.2.0 contains 103944 experimentally measured solubility values of 1448 organic compounds in 213 solvents reported in the 1595 literature peer-reviewed articles

The 12 columns of this dataset are explained as follows:

1. SMILES_Solute — SMILES representation of the solute molecule
2. Temperature_K — temperature for the reported solubility value, K
3. Solvent — solvent name
4. SMILES_Solvent — SMILES representation of the solvent molecule
5. Solubility(mole_fraction) — the reported solubility value expressed in mole fraction of solute
6. Solubility(mol/L) — the recalculated solubility value expressed in molar concentration of solute (mol/L)
7. LogS(mol/L) — decimal logarithm of the recalculated solubility value expressed in molar concentration of solute (mol/L)
8. Compound_Name — solute name
9. CAS — solute CAS number
10. PubChem_CID — solute PubChem_CID
11. FDA_Approved — designation if the solute is a FDA approved drug. ‘Yes’ is stated for FDA approved drugs while ‘No’ is stated for others.
12. 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:

1. Solvent — solvent name
2. Temperature_K — temperature for the reported density value, K
3. Density_g/cm^3 – the reported density value
4. 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/