TY - JOUR
T1 - A high correlate and simplified QSPR for viscosity of imidazolium-based ionic liquids
AU - Chen, Bor Kuan
AU - Liang, Ming Jyh
AU - Wu, Tzi Yi
AU - Wang, H. Paul
N1 - Funding Information:
Financial support from the National Science Council of Taiwan is gratefully appreciated. The authors also acknowledge the contribution of Lin Hao, Department of Chemistry, National Cheng Kung University, for his help with the laboratory work.
PY - 2013/7/5
Y1 - 2013/7/5
N2 - Viscosity is an important physical property of ionic liquids (ILs). The viscosities of ILs are relatively high, when compared to those of common organic solvents. It is known that the viscosities of ILs vary widely depending on the type of cation and anion present. A high correlate and simplified quantitative structure-property relationships (QSPR) would offer a prediction possibility of viscosity for the design of new ILs. This study aimed to develop a simplified prediction model for viscosity of imidazolium-based ILs using QSPR coupled with the descriptors of group contribution. Considering temperature, molecular weight, and the number of the branched-chain carbon atoms in the imidazole ring, we formulated a mathematical relationship between the viscosity of imidazolium-based ILs and the descriptive parameters of anions and cations. The importance of molecular weight on the viscosity of imidazolium-based ILs was reflected in our group contribution method QSPR as a novel parameter. The correlation coefficient between the reported literature values and the predicted values of viscosity was R2=0.9888. By performing QSPR, we hope to accelerate the development process of new imidazolium-based ILs with desired viscosity.
AB - Viscosity is an important physical property of ionic liquids (ILs). The viscosities of ILs are relatively high, when compared to those of common organic solvents. It is known that the viscosities of ILs vary widely depending on the type of cation and anion present. A high correlate and simplified quantitative structure-property relationships (QSPR) would offer a prediction possibility of viscosity for the design of new ILs. This study aimed to develop a simplified prediction model for viscosity of imidazolium-based ILs using QSPR coupled with the descriptors of group contribution. Considering temperature, molecular weight, and the number of the branched-chain carbon atoms in the imidazole ring, we formulated a mathematical relationship between the viscosity of imidazolium-based ILs and the descriptive parameters of anions and cations. The importance of molecular weight on the viscosity of imidazolium-based ILs was reflected in our group contribution method QSPR as a novel parameter. The correlation coefficient between the reported literature values and the predicted values of viscosity was R2=0.9888. By performing QSPR, we hope to accelerate the development process of new imidazolium-based ILs with desired viscosity.
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U2 - 10.1016/j.fluid.2013.04.009
DO - 10.1016/j.fluid.2013.04.009
M3 - Article
AN - SCOPUS:84878005238
SN - 0378-3812
VL - 350
SP - 37
EP - 42
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
ER -