期刊
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
卷 42, 期 2, 页码 225-231出版社
AMER CHEMICAL SOC
DOI: 10.1021/ci0100494
关键词
-
The melting points of several imidazolium-based ionic liquids or ionic liquid analogues were correlated using the CODESSA program in order to develop predictive tools for determination of suitable ionic liquid salts. The data set consisted of melting point data (degreesC) for 104 substituted imidazolium bromides divided on the basis of the N-substituents into three subsets: A-57 compounds, B-29 compounds, and C-18 compounds. The 45 benzimidazolium bromides form set D. Five-parameter correlations were obtained for (i) set A with R-2 = 0.7442, (ii) set B with R-2 = 0.7517, and (iii) set D with R-2 = 0.6899, while set C was correlated with a three parameter equation with R-2 = 0.9432. These descriptors for predicting the melting points of the imidazolium and benzimidazolium bromides were based on the size and electrostatic interactions in the cations.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据