The pKa values of PFOA and other highly fluorinated carboxylic acids
The pKa values of PFOA and other highly fluorinated carboxylic acids
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DOI：
10.1021/es702192c
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发表时间：
2008-01-15
影响因子：
11.4
通讯作者：
Goss, Kai-Uwe
中科院分区：
文献类型：
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作者：
Goss, Kai-Uwe
任何有机酸的离解态和非离解态在物理化学行为上都有很大的不同。含水体系中两种物质的比例由各自的pK（a）值确定。对于全氟辛酸，最近的命运建模研究采用的pK（a）值为2.8。此值可能过高3个对数单位。这里，基于类比考虑和分子建模，估计正确值接近-0.5。还列出了其他高度氟化羧酸的计算pK（a）值。
The dissociated and nondissociated species of any organic acid differ largely in their physicochemical behavior. The ratio of both species in aqueous systems is determined by the respective pK(a) value. For perfluorooctanoic acid recent fate-modeling studies have applied a pK(a) value of 2.8. This value likely is too high by 3 log units. Here, the correct value is estimated to be close to -0.5 based on analogy considerations and molecular modeling. Calculated pK(a) values for other highly fluorinated carboxylic acids are also presented.