Selecting internally consistent physicochemical properties of organic compounds

Andreas Beyer; Frank Wania; Todd Gouin

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Selecting internally consistent physicochemical properties of organic compounds

机译：选择内部一致的有机化合物的理化性质

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Methods are presented for selecting values of vapor pressure, water solubility, Henry's law constant, and octanol-water and octanol-air partition coefficients, which are subject to thermodynamic constraints, while taking advantage of all measurements. The aim of the mathematical procedures is to find the one set of internally consistent partitioning parameters that is minimally divergent from the experimental values. Information about the reliability or uncertainty of reported values can be accounted for by weighing actors. A similar approach is applied to the temperature dependence of these properties.

机译：提出了选择蒸气压，水溶性，亨利定律常数以及辛醇-水和辛醇-空气分配系数的值的方法，这些值受热力学约束，同时要利用所有测量值。数学程序的目的是找到与实验值差异最小的一组内部一致的分区参数。有关报告值的可靠性或不确定性的信息可以通过对参与者进行加权来解决。将类似的方法应用于这些属性的温度依赖性。

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来源
《Environmental toxicology and chemistry》 |2002年第5期|p.941-953|共13页
作者
Andreas Beyer; Frank Wania; Todd Gouin;
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作者单位

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
原文格式 PDF
正文语种 eng
中图分类环境卫生、环境医学;毒物学（毒理学）;化学工业废物处理与综合利用;
关键词
Physicochemical properties; Organic chemicals; Temperature;

机译：理化性质;有机化学品;温度;

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Selecting internally consistent physicochemical properties of organic compounds

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