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. Author manuscript; available in PMC: 2020 May 8.
Published in final edited form as: Chem Rev. 2019 Feb 12;119(9):5954–5997. doi: 10.1021/acs.chemrev.8b00486

Table 3.

Transfer free energy of permeants from water to hexadecane, ΔGw→h(kcal/mol), at 25 °C from simulation44 and experiment.39

permeant C36 Drude Expta
waterb  7.0 ± 0.1  5.8 ± 0.1  5.98
ethanec −2.9 ± 0.1 −2.8 ± 0.1 −2.50
a

Calculated from partition coefficient PH as ΔGw→h=−1.3642logPH

b

2159 water and 126 hexadecane (see Fig. 4 for C36).

c

10 ethane, 2159 water and 126 hexadecane.