There is a newer version of the record available.

Published December 7, 2025 | Version v1
Dataset Open

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

Authors/Creators

  • 1. N.S. Kurnakov Institute of General and Inorganic Chemistry, Moscow, 119991, Russia
  • 2. Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow, 1 Leninskiye Gory, Russia

Description

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:

  1. SMILES_Solute — SMILES representation of the solute molecule
  2. Temperature_K — temperature for the reported solubility value, K
  3. Solubility(mole_fraction) — the reported solubility value expressed as mole fraction of solute
  4. LogS(mole_fraction) — decimal logarithm of the solubility expressed as mole fraction of solute
  5. Solubility(g/100g) — the recalculated solubility value expressed as grams of solute per 100 g of solvent
  6. LogS(g/100g) — decimal logarithm of the solubility expressed as grams of solute per 100 g of solvent
  7. Solvent1 — name of the first solvent component in the solvent mixture
  8. Solvent2 — name of the second solvent component in the solvent mixture
  9. SMILES_Solvent1 — SMILES representation of the first solvent component
  10. SMILES_Solvent2 — SMILES representation of the second solvent component
  11. Fraction_Solvent1 — initial fraction of the first solvent component in the solvent mixture (before solute addition), expressed according to Fraction_Type
  12. Fraction_Type — fraction type for Fraction_Solvent1 ('mole' for mole fraction, 'mass' for mass fraction)
  13. Compound_Name — solute name
  14. CAS — solute CAS number
  15. PubChem_CID — solute PubChem_CID
  16. FDA_Approved — designation if the solute is a FDA approved drug. ‘Yes’ is stated for FDA approved drugs while ‘No’ is stated for others.
  17. Source — DOI of a data source for given values

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

Files

MixtureSolDB.csv

Files (38.6 MB)

Name Size Download all
md5:a7926fae63b1098d1172c520b742d686
38.6 MB Preview Download

Additional details

Funding

NS Kurnakova Institute of General and Inorganic Chemistry
Program for Fundamental Research of the N.S. Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences 1021071612866-5-1.4.7