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 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

Files (5.0 MB)

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md5:f07b8c0b513718678617966b440bc7d7
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