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.