BigSolDB 2.0, dataset of solubility values for organic compounds in different solvents at various temperatures
2025-07-15
Solubility is one of the key properties of organic compounds that determines their applications in chemistry, materials science and pharmaceuticals. However, predicting solubility values in any solvent except water from a molecular structure still remains a challenging task in modern cheminformatics, not least due to the lack of large and diverse datasets. In this study, we present a dataset containing 103944 experimental solubility values within a temperature range from 243 to 425 K for 1448 organic compounds measured in 213 individual solvents extracted from 1595 peer-reviewed articles. The molecular structures of solutes and solvents as well as solubility data are standardized and provided in a machine-readable format, allowing straightforward data-driven analysis. We have also developed a web-tool for interactive visualization and search within the dataset. This dataset can serve as a comprehensive benchmark for developing machine learning for predicting solubility.