Extension of the Ye and Shreeve group contribution method for density estimation of ionic liquids in a wide range of temperatures and pressures

摘要

An extension of the Ye and Shreeve group contribution method [C. Ye, J.M. Shreeve, J. Phys. Chem. A 111 (2007) 1456-1461] for the estimation of densities of ionic liquids (ILs) is here proposed. The new version here presented allows the estimation of densities of ionic liquids in wide ranges of temperature and pressure using the previously proposed parameter table. Coefficients of new density correlation proposed were estimated using experimental densities of nine imidazolium-based ionic liquids. The new density correlation was tested against experimental densities available in literature for ionic liquids based on imidazolium, pyridinium, pyrrolidinium and phosphonium cations. Predicted densities are in good agreement with experimental literature data in a wide range of temperatures (273.15-393.15 K) and pressures (0.10-100 MPa). For imidazolium-based ILs, the mean percent deviation (MPD) is 0.45% and 1.49% for phosphonium-based ILs. A low MPD ranging from 0.41% to 1.57% was also observed for pyridinium and pyrrolidinium-based ILs. (c) 2007 Elsevier B.V. All rights reserved.