BigSolDB 2.0,在不同温度下不同溶剂中有机化合物的可溶性值的数据集
Lev Krasnov1, Dmitry Malikov2,3, Marina Kiseleva2
1N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, 119991, Moscow, Russia. lewa.krasnovs@gmail.com.
Scientific data
|July 15, 2025
概括
这项研究引入了大量实验性有机化合物在各种溶剂中的可溶性值的数据集. 该资源有助于开发用于预测溶解度的机器学习模型,这是化学和制药领域的关键性质.
科学领域:
- 物理化学 物理化学
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 溶解度是一个关键的物理化学性质,影响化学,材料科学和制药领域的应用.
- 从分子结构来预测各种溶剂中的溶解度是具有挑战性的,因为数据集有限.
- 现有的化学信息学工具缺乏全面的数据来预测非水溶性.
研究的目的:
- 策划和呈现一个大型的,标准化的数据集实验性可溶性值的有机化合物在各种溶剂.
- 促进基于数据的可溶性预测模型的开发.
- 在溶解性预测中为机器学习算法提供一个基准.
主要方法:
- 从1,595篇同行评审文章中提取和标准化了103,944个实验溶解度值.
- 包括1448种有机化合物和213种溶剂的分子结构.
- 开发一个互动数据探索和可视化网络工具.
主要成果:
- 一个全面的可溶性数据数据集在243425K的温度范围内.
- 标准化,机器可读的数据格式,允许直接计算分析.
- 一个用户友好的网络工具,用于访问和搜索可溶性数据.
结论:
- 这一数据集在可溶性预测领域取得了重大进展.
- 它是培训和验证机器学习模型的宝贵资源.
- 允许改进的化学信息学方法来预测各种溶剂系统中的可溶性.
相关概念视频
Physical Properties Affecting Solubility
23.6K
Solutions of Gases in Liquids
As for any solution, the solubility of a gas in a liquid is affected by the attractive intermolecular forces between solute and solvent species. Unlike solid and liquid solutes, however, there is no solute-solute intermolecular attraction to overcome when a gaseous solute dissolves in a liquid solvent since the atoms or molecules comprising a gas are far separated and experience negligible interactions. Consequently, solute-solvent interactions are the sole...
As for any solution, the solubility of a gas in a liquid is affected by the attractive intermolecular forces between solute and solvent species. Unlike solid and liquid solutes, however, there is no solute-solute intermolecular attraction to overcome when a gaseous solute dissolves in a liquid solvent since the atoms or molecules comprising a gas are far separated and experience negligible interactions. Consequently, solute-solvent interactions are the sole...
23.6K
Intermolecular Forces and Physical Properties
22.6K
22.6K
Entropy and Solvation
7.2K
The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...
7.2K
Solubility Equilibria
53.3K
Solubility equilibria are established when the dissolution and precipitation of a solute species occur at equal rates. These equilibria underlie many natural and technological processes, ranging from tooth decay to water purification. An understanding of the factors affecting compound solubility is, therefore, essential to the effective management of these processes. This section applies previously introduced equilibrium concepts and tools to systems involving dissolution and precipitation.
The...
The...
53.3K
Chemical and Solubility Equilibria
4.2K
The free energy change associated with dissolving a solute in a liter of solvent is called the free energy of a solution, ΔGsolution. The overall ΔGsolution is expressed as the balance of ΔGinteraction against the always-favorable free-energy of mixing, ΔGmixing. Solution formation is favorable if ΔGsolution is less than zero, whereas it is unfavorable if ΔGsolution is greater than zero. In short, for a solution to form and complete dissolution to take place,...
4.2K
Solubility of Ionic Compounds
64.2K
Solubility is the measure of the maximum amount of solute that can be dissolved in a given quantity of solvent at a given temperature and pressure. Solubility is usually measured in molarity (M) or moles per liter (mol/L). A compound is termed soluble if it dissolves in water.
64.2K


