Predicting the solvation free energy in each solvent using the alchemical nonequilibrium simulations is denoted as MM-1. The decoupling of the coulomb and van der Waals parameters in a longer 25 step λ path exaggerated the underestimation and overestimation of logPtol/w for 7 and 8, respectively. Based on Dixon's Q test, these values were removed when calculating MUE, RMSD, and STDEV as shown in Table . One of the causes is the large rotational flexibility exhibited in these molecules and how the different points sampled from the umbrella sampling capture the wide range of structures when simulating the solvation free energies. The alchemical approach was not qualitatively consistent with the logPtol/w for 15, suggesting the solute-solvent coulomb and van der Waals between 15 and toluene were overestimated, which caused favorable interactions in toluene over water.