有机化合物水溶性的计算
Calculation of Aqueous Solubility of Organic Compounds.
作者信息
Tewari Yadu B, Miller Michele M, Wasik Stanley P
机构信息
National Bureau of Standards, Washington, DC 20234.
出版信息
J Res Natl Bur Stand (1977). 1982 Mar-Apr;87(2):155-158. doi: 10.6028/jres.087.011.
The aqueous solubility of 14 organic solutes has been calculated from their octanol/water partition coefficient and from their solute activity coefficient in octanol at infinite dilution. The solute activity coefficients were calculated from the Flory-Huggins and Hildebrand-Scatchard (FH-HS) equations and were found to be in good agreement with the activity coefficients determined from GC specific retention volume measurements. The calculated solubilities were in good agreement with the experimental solubilities.
已根据14种有机溶质的正辛醇/水分配系数及其在无限稀释时在正辛醇中的溶质活度系数计算出它们的水溶性。溶质活度系数由Flory-Huggins方程和Hildebrand-Scatchard（FH-HS）方程计算得出，发现与通过气相色谱比保留体积测量确定的活度系数吻合良好。计算得到的溶解度与实验溶解度吻合良好。
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