The vapor pressure of n-perfluorohexane at 293 K was calculated using Gibbs Ensemble Monte Carlo simulation, and its adsorption isotherm in BCR-704 was estimated using Grand Canonical Monte Carlo simulation. The TraPPE force field was used with n-perfluorohexane modeled as united CF2 and CF3 atoms (pseudoatoms) with partial charges calculated using quantum chemistry. We found that the vapor pressure of pure n-perfluorohexane at 293 K to be 0.32 +/- 0.06 bar, and that there are more than 16 n-perfluorohexane molecules/unit cell in BCR-704 at all the challenge pressures considered, p(r) = p/0.32 = 0.01, 0.05, 0.1, 0.2, 0.4, 0.6 and 0.8. The n-perfluorohexane adsorption sites in BCR-704 were found to be in the supercages and their connecting channels based on the density distribution of the adsorption sites that we found. (C) 2013 Elsevier By. All rights reserved.