Rapid and accurate estimation of densities of room-temperature ionic liquids and salts

被引：346

作者：

Ye, Chengfeng ^{[1
]}

Shreeve, Jean'ne M. ^{[1
]}

机构：

[1] Univ Idaho, Dept Chem, Moscow, ID 83844 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 08期

关键词：

D O I：

10.1021/jp066202k

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Volume parameters for room-temperature ionic liquids (RTILs) and salts were developed. For 59 of the most common imidazolium, pyridinium, pyrrolidinium, tetralkylammonium, and phosphonium-based RTILs, the mean absolute deviation (MAD) of the densities is 0.007 g cm(-3); for 35 imidazolium-based room-temperature salts, the MAD is 0.020 g cm(-3); and for 150 energetic salts, the MAD is 0.035 g cm(-3). The experimental density (Y) for an alkylated imidazolium or pyridinium-based room-temperature ionic liquid is approximately proportional to its calculated density (X) in the solid state: Y = 0.948X - 0.110 (correlation coefficient: R-2 = 0.998, for BF4-, PF6-, NTf2--containing ionic liquids); Y = 0.934X - 0.070 (correlation coefficient: R-2 = 0.999, for OTf (-), CF3CO2-, N(CN)(2)(-)-containing ionic liquids).

引用

页码：1456 / 1461

页数：6

共 94 条

[1] New atom/functional group volume additivity data bases for the calculation of the crystal densities of C-, H-, N-, O-, F-, S-, P-, Cl-, and Br-containing compounds [J].