New experimental results are presented for the solubility of oxygen in the ionic liquid 1-N-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) for temperatures from (293.2 to 373.1) K and pressures up to 9.1 MPa. The ionic liquid [bmim][PF6] is a poor solvent for oxygen; for example, at 9 MPa only about 0.16 mol of the gas are dissolved in 1 kg of the ionic liquid. Nearly no influence of temperature on the solubility of oxygen in [bmim][PF6] was observed. The (extended) Henry?s law is applied to correlate the solubility pressures. Furthermore, prediction results from Gibbs ensemble Monte Carlo simulations (at constant pressure and temperature, i.e., NpT-GEMC) are reported. The intermolecular forces are approximated by an effective pair potential for oxygen (the two-center Lennard-Jones model proposed by Coon et al.) and by a quantum-chemistry based pair potential for [bmim][PF6] (the UA1 model by Shah et al.). The interactions between unlike groups are calculated by applying common mixing rules (without any adjustable binary parameters).
Compounds
#
Formula
Name
1
O2
oxygen
2
C8H15F6N2P
1-butyl-3-methylimidazolium hexafluorophosphate
Datasets
The table above is generated from the ThermoML associated json file (link above).
POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied;
the numbers refer to the table of compounds on the left.
Type
Compound-#
Property
Variable
Constraint
Phase
Method
#Points
POMD
1
2
Molality, mol/kg ; Liquid
Temperature, K; Liquid
Pressure, kPa; Liquid
Liquid
Gas
spindle press displacement and the solvent density