BigSolDB: solubility dataset of compounds in organic solvents and water in a wide range of temperatures
View DatasetKrasnov, Lev;Mikhaylov, Simon;Fedorov, Maxim V.;Sosnin, Sergey
Description
BigSolDB contains 54273 solubility values, 830 unique molecules and 139 individual solvents in the temperature range from 243.15 to 403.15K at atmospheric pressure. The 5 columns of this dataset are explained as follows: SMILES — SMILES representation of a dissolved compound T,K — Temperature in Kelvin Solubility — Experimental solubility value (mole fraction) Solvent — Name of the solvent Source — a data source for given values
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Publication Details
DOI
Publisher
Zenodo
Subfield
Materials Chemistry
Field
Materials Science
Domain
Physical Sciences
Confidence Score
93%
Source
Open Alex
Keywords
SolubilityQSARCheminformatics