Abstract
Recently, ionic liquids (ILs) are known as potential green materials with unique properties such as low vapor pressure, high thermal stability, and excellent solution ability of organic or inorganic materials. In this paper, the quantitative structure property relationship (QSPR) models of 111 common imidazole-based ionic liquids were established by using CORrelation and Logic (CORAL) software to predict the melting point of imidazole-based ionic liquids. The molecular structure of imidazole-based ionic liquids is represented by simplified molecular input line entry system (SMILES). The balance of correlations and the classic scheme were compared by building the models of QSPR based on the Mont Carlo method. SMILES descriptors were randomly divided into three data sets, and the results showed that the model of classic scheme was more reliable. The best correlation coefficient (R2) values for the validation sets of two models were 0.9512 and 0.9219, respectively. Their best internal validated correlation coefficient (Q2) values were 0.9414 and 0.8961, respectively.
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