Abstract The COSMO-SAC model provides a convenient method for predicting the phase behavior of components with minimal information about molecules using quantum-mechanical principles. During the past few years, several researchers tried to improve the prediction capability with modifications to hydrogen bonding terms and other methods of calculation. In this contribution, we focused on carboxylic acid groups, which may exhibit different hydrogen-bond behavior as compared with alcohols. The calculation scheme in COSMO-SAC (2017 version) was slightly modified to encompass a hydrogen-bond term specifc to carboxylic acid groups. The parameters for the extended COSMO-SAC model were fitted using 559 data points. The characteristics of the extended model were investigated for the prediction capability of binary solubility, ternary solubility, and vapor-liquid equilibrium data. The results show that the extension correctly predicts the phase behavior of mixtures containing carboxylic acids.

中文翻译：

---

一种用于预测羧酸溶解度的扩展 COSMO-SAC 方法

摘要 COSMO-SAC 模型提供了一种使用量子力学原理预测具有最少分子信息的成分的相行为的便捷方法。在过去几年中，一些研究人员试图通过修改氢键项和其他计算方法来提高预测能力。在这个贡献中，我们专注于羧酸基团，与醇类相比，它们可能表现出不同的氢键行为。COSMO-SAC（2017 版）中的计算方案略有修改，以包含特定于羧酸基团的氢键项。扩展 COSMO-SAC 模型的参数使用 559 个数据点拟合。研究了扩展模型的特点，对二元溶解度、三元溶解度、和汽液平衡数据。结果表明，扩展正确地预测了含有羧酸的混合物的相行为。