BigSolDB 2.1: A Comprehensive Dataset of Solubility Values for Organic Compounds in Organic Solvents and Water at Various Temperatures

If you use this dataset, please cite our paper: https://doi.org/10.1038/s41597-025-05559-8 If you need a dataset for binary mixtures, MixtureSolDB is available here: https://doi.org/10.5281/zenodo.18660057 BigSolDBv.2.1 contains 112465 experimentally measured solubility values of 1525 organic compounds in 218 solvents reported in the 1687 literature peer-reviewed articles The 12 columns of this dataset are explained as follows: SMILES_Solute — SMILES representation of the solute molecule Temperature_K — temperature for the reported solubility value, K Solvent — solvent name SMILES_Solvent — SMILES representation of the solvent molecule Solubility(mole_fraction) — the reported solubility value expressed in mole fraction of solute Solubility(mol/L) — the recalculated solubility value expressed in molar concentration of solute (mol/L) LogS(mol/L) — decimal logarithm of the recalculated solubility value expressed in molar concentration of solute (mol/L) Compound_Name — solute name CAS — solute CAS number PubChem_CID — solute PubChem_CID FDA_Approved — designation if the solute is a FDA approved drug. ‘Yes’ is stated for FDA approved drugs while ‘No’ is stated for others. Source — DOI of a data source for given values An addition dataset of solvents densities values is also presented. The 4 columns of this dataset are explained as follows: Solvent — solvent name Temperature_K — temperature for the reported density value, K Density_g/cm^3 – the reported density value Source — data source for given values An additional note - the values in columns 'Solubility(mol/L)' and 'LogS(mol/L)' were recalculated from the mole fraction values reported in the source articles ('Solubility(mole_fraction)' column), using the densitites of solvents expressed in BigSolDBv2.0_densities.csv. Online visualization and search across the dataset are available here: https://bigsoldb.streamlit.app/

搜集汇总

背景与挑战

背景概述

BigSolDB 2.1是一个大规模有机化合物溶解度数据集，包含112,465个实验测量值，覆盖1,525种化合物在218种溶剂中的溶解度数据，来源自1,687篇文献。数据提供了多种格式的溶解度值（摩尔分数、摩尔浓度及logS），并附有溶剂的密度信息，适用于化学信息学和机器学习研究。