Dataset for “ Effect of solutes structure and pH on the n-octanol/water partition coefficient of ionizable organic compounds”

Analysis of the influence of the structure of solutes and pH on their affinity for an organic or an aqueous phase. Data helps to predict the behaviour of these solutes in the environment.
On the second page “Data on compounds”, you can find the raw data of each experience. The error were estimated using the propagation method, considering an error for the absorbance of σ=0.002 and for the mass σ=0.002.
On the third page “Theoretical curves”, you can find the parameter measured for each experience for each compounds. Using the pka value for each compound, it was possible to model a lipophilicity, with an adjustment of the parameter PN and PI, allowing to obtain the error function the lowest possible.

对溶质结构及其pH值对其对有机相或水相亲和力影响的分析。数据有助于预测这些溶质在环境中的行为。在第二页“化合物数据”中，您可以找到每次实验的原始数据。误差估计采用传播法，考虑到吸光度的误差σ=0.002以及质量的误差σ=0.002。在第三页“理论曲线”中，您可以找到每次实验中每个化合物的测量参数。利用每个化合物的pKa值，可以构建亲脂性模型，通过调整参数PN和PI，以获得误差函数最低的可能值。