BigSolDB 2.0, dataset of solubility values for organic compounds in different solvents at various temperatures
Abstract 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 chemin...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-07-01
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| Series: | Scientific Data |
| Online Access: | https://doi.org/10.1038/s41597-025-05559-8 |
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| author | Lev Krasnov Dmitry Malikov Marina Kiseleva Sergei Tatarin Sergey Sosnin Stanislav Bezzubov |
| author_facet | Lev Krasnov Dmitry Malikov Marina Kiseleva Sergei Tatarin Sergey Sosnin Stanislav Bezzubov |
| author_sort | Lev Krasnov |
| collection | DOAJ |
| description | Abstract 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. |
| format | Article |
| id | doaj-art-57aaf2d5394649f6b5d1e7b60bd24dec |
| institution | Kabale University |
| issn | 2052-4463 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Data |
| spelling | doaj-art-57aaf2d5394649f6b5d1e7b60bd24dec2025-08-20T03:45:45ZengNature PortfolioScientific Data2052-44632025-07-011211610.1038/s41597-025-05559-8BigSolDB 2.0, dataset of solubility values for organic compounds in different solvents at various temperaturesLev Krasnov0Dmitry Malikov1Marina Kiseleva2Sergei Tatarin3Sergey Sosnin4Stanislav Bezzubov5N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of SciencesN.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of SciencesN.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of SciencesN.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of SciencesDepartment of Pharmaceutical Sciences, University of ViennaN.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of SciencesAbstract 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.https://doi.org/10.1038/s41597-025-05559-8 |
| spellingShingle | Lev Krasnov Dmitry Malikov Marina Kiseleva Sergei Tatarin Sergey Sosnin Stanislav Bezzubov BigSolDB 2.0, dataset of solubility values for organic compounds in different solvents at various temperatures Scientific Data |
| title | BigSolDB 2.0, dataset of solubility values for organic compounds in different solvents at various temperatures |
| title_full | BigSolDB 2.0, dataset of solubility values for organic compounds in different solvents at various temperatures |
| title_fullStr | BigSolDB 2.0, dataset of solubility values for organic compounds in different solvents at various temperatures |
| title_full_unstemmed | BigSolDB 2.0, dataset of solubility values for organic compounds in different solvents at various temperatures |
| title_short | BigSolDB 2.0, dataset of solubility values for organic compounds in different solvents at various temperatures |
| title_sort | bigsoldb 2 0 dataset of solubility values for organic compounds in different solvents at various temperatures |
| url | https://doi.org/10.1038/s41597-025-05559-8 |
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