Given the lack of experimental data, the reference partitioning free energies were estimated using COSMO-RS approach . Three partitioning systems were considered: octanol/water, hexadecane/water and chloroform/water. For each molecule, 500 ps of semiempirical Born-Oppenheimer molecular dynamics were performed at the GFN2-xtb [111] level, in gas phase, with the xtb program . Samples were taken from the resulting trajectory in such a way that the spacing between samples corresponded to a value for the trajectory self-correlation function less or equal to 0.05. Each sample was optimized at the BP86-D3(BJ)/def2-TZVP density-functional level of theory, and frequencies were obtained at the same level. Gibbs free energies were obtained in gas-phase from those frequencies. The systems were then optimized at the pre-defined BP-TZVP-COSMO level with a single-point calculation at the BP-TZVPD-FINE-COSMO-SP level for each sample. All the density-functional calculations used the RI approximation [117] and were performed in Turbomole v7. . From those calculations we obtained the data required by COSMO-RS , as implemented in the COSMOtherm program.