BigSolDB 2.0: A Comprehensive Dataset of Solubility Values for Organic Compounds in Organic Solvents and Water at Various Temperatures

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:

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/