Rules of thumb for assessing equilibrium partitioning of organic compounds: Successes and pitfalls
Rules of thumb for assessing equilibrium partitioning of organic compounds: Successes and pitfalls
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DOI：
10.1021/ed080p450
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发表时间：
2003-04-01
影响因子：
3
通讯作者：
Schwarzenbach, RP
中科院分区：
文献类型：
--
作者：
Goss, KU;Schwarzenbach, RP
有机化合物通常根据其挥发性、极性和疏水性进行分类。这些项然后用于估计化合物在不同相之间的平衡分配（例如，空气、水、有机溶剂）。然而，这些术语是相当不明确的，并且它们的应用很容易导致关于化合物的分配行为的错误想法，如用几个例子所证明的。结合有关分子间相互作用的一些基本信息（即，货车范德华力和H键相互作用），让读者了解这些广泛存在的误解的陷阱。该模型进一步用于推导出一些规则，这些规则更适合于有机化合物在各种体相之间的分配行为的定性估计。
Organic compounds are often categorized according to their volatility, polarity, and hydrophobicity. These terms are then used to estimate the equilibrium partitioning of compounds between different phases (e.g., air, water, organic solvents). However, these terms are rather ill-defined, and their application can easily lead to erroneous ideas about the partition behavior of compounds as is demonstrated with several examples. A simple cavity model of bulk phase partitioning in combination with some basic information about the relevant intermolecular interactions (i.e., van der Waals and H-bond interactions) allows the reader to understand the pitfalls of these widespread misconceptions. This model is further used to derive a number of rules that are better suited for a qualitative estimation of the partition behavior of organic compounds between various bulk phases.