Prediction of Ionic Liquid Properties. II. Volumetric Properties as a Function of Temperature and Pressure
Jacquemin, J.[Johan], Nancarrow, P.[Paul], Rooney, D. W.[David W.], Gomes, M. F. C.[Margarida F. Costa], Husson, P.[Pascale], Majer, V.[Vladimir], Pa'dua, A. A. H.[Agilio A. H.], Hardacre, C.[Christopher]
The density of ionic liquids (ILs) as a function of pressure and temperature has been modeled using a group contribution model. This model extends the calculations previously reported (Jacquemin et al. J. Chem. Eng. Data 2008) which used 4000 IL densities at 298.15 K and 600 IL densities as a function of temperature up to 423 K at 0.1 MPa to pressures up to 207 MPa by using described data in the literature and presented in this study. The densities of two different ionic liquids (butyltrimethylammonium bis(trifluoromethylsulfonyl) imide, [N1114][NTf2], and 1-butyl-1-methyl-pyrrolidinium bis(trifluoromethylsulfonyl)imide, [C4mPyrro]- [NTf2]) were measured as a function of temperature from (293 to 415) K and over an extended pressure range from (0.1 to 40) MPa using a vibrating-tube densimeter. The model is able to predict the ionic liquid densities of over 5080 experimental data points to within 0.36 %. In addition, this methodology allows the calculation of the mechanical coefficients using the calculated density as a function of temperature and pressure with an estimated uncertainty of ( 20 %.
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.