levakrasnov/BigSolDBv2.1

BigSolDB v2.1

BigSolDB v2.1 contains 112,465 experimentally measured solubility values of 1,525 organic compounds in 218 solvents, reported in 1,687 peer-reviewed literature sources.

The dataset is designed for data-driven solubility modeling, benchmarking, and solvent selection tasks.

📊 Dataset Structure

The dataset consists of 12 columns, defined as follows:

1. 1.SMILES_Solute — SMILES representation of the solute molecule
2. 2.Temperature_K — temperature of the reported solubility measurement (K)
3. 3.Solvent — solvent name
4. 4.SMILES_Solvent — SMILES representation of the solvent molecule
5. 5.Solubility(mole_fraction) — solubility expressed as mole fraction of the solute
6. 6.Solubility(mol/L) — recalculated solubility expressed as molar concentration (mol/L)
7. 7.LogS(mol/L) — decimal logarithm of solubility in molar concentration
8. 8.Compound_Name — solute name
9. 9.CAS — solute CAS Registry Number
10. 10.PubChem_CID — PubChem Compound Identifier
11. 11.FDA_Approved — designation indicating whether the solute is an FDA-approved drug (Yes / No)
12. 12.Source — DOI of the original literature source

Each row corresponds to a single experimental solubility measurement.

🔍 Online Exploration

Interactive visualization and search across the dataset are available at: 👉 https://bigsoldb.streamlit.app/

📖 Citation

If you use this dataset, please cite:

Krasnov, L., Malikov, D., Kiseleva, M. et al. BigSolDB 2.0, dataset of solubility values for organic compounds in different solvents at various temperatures. Sci Data 12, 1236 (2025). https://doi.org/10.1038/s41597-025-05559-8

📦 Archived Version

The canonical archived version of BigSolDB v2.1 is also available on Zenodo:

👉 https://doi.org/10.5281/zenodo.18552681