The High fidelity -Experimental (HF-Exp) dataset is obtained from who determined the partition coefficients log P tol/w through sample titrations, following a procedure similar to that used for aqueous acid dissociation constants determination but in the presence of varying amounts of the partitioning solvent. All measurements were conducted at 25 °C under an inert gas atmosphere, with at least three titrations performed for each compound to ensure accuracy. The solute concentration range estimations are based on the details provided in the experimental study . While these studies do not report the uncertainty of the toluene/water partition coefficient measurements, similar methods used for octanol/water partition coefficients typically report uncertainties around 0.04 log P units . Therefore, it is reasonable to expect a similar level of uncertainty for the toluene/water measurements. An additional uncertainty arises from the fact that experimental concentrations are not provided for individual molecules, resulting in the calculations potentially being at slightly different concentrations. For most molecules, this difference will be negligible, but for molecules forming dimers in the toluene phase, the discrepancy can be in the order of 2 log P units . The HF-Exp dataset consists of 213 molecules (see Table ).