All simulations were conducted at the target temperature and pressure associated with the ThermoML data for the experiment, as provided by our input files. Solvation free energies were estimated with the Multistate Bennett Acceptance Ratio 69 (MBAR), an extension of the Bennett Acceptance Ratio 70 that considers the overlap between a given state and all the others in the path between the end states, as provided by Yank. MBAR is the most consistently well-performing free energy estimator and is the default free energy estimator in Yank. 5ns Langevin dynamics simulations were run using OpenMM to obtain densities of pure solvents and pure solutes to calculate the ratio in Eq. 2.