Published July 8, 2022 | Version v2
Dataset Open

BigSolDB: solubility dataset of substances in organic solvents and water in a wide range of temperatures

Creators

  • 1. Department of Chemistry, Lomonosov Moscow State University
  • 2. Sirius University of Science and Technology
  • 3. Department of Pharmaceutical Chemistry, Faculty of Life Sciences, University of Vienna

Description

BigSolDB 2.0. is available here: https://zenodo.org/records/15094979

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

BigSolDB contains 54273 solubility values, 830 unique molecules and 138 individual solvents in the temperature range from 243.15 to 403.15K at atmospheric pressure. 

The 6 columns of this dataset are explained as follows:

  1. SMILES — SMILES representation of a dissolved compound
  2. T,K — Temperature in Kelvin
  3. Solubility — Experimental solubility value (mole fraction)
  4. Solvent — Name of the solvent
  5. SMILES_Solvent — SMILES of the solvent
  6. Source — a data source for given values

Files

BigSolDB.csv

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