The substances included for pure substance ( and Δ ) measurements were then chosen to match the components of the test set mixture properties where available; these were supplemented with measurements for similar molecules that exercise the same LJ parameters. This resulted in a test set consisting of 236 Δ ( ) (from 43 unique molecules), 385 ( ) (from 60 unique molecules), and 85 Δ measurements (from 31 unique molecules), which was supplemented with a hand-selected test set of 29 Δ and 29 pure component measurements.