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Prediction of ionic liquids heat capacity at variable temperatures based on the norm indexes

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Abstract The heat capacity of ILs is essential in the chemical engineering and design applications. In this study, the dataset consisting of 5964 heat capacity data points within a wide… Click to show full abstract

Abstract The heat capacity of ILs is essential in the chemical engineering and design applications. In this study, the dataset consisting of 5964 heat capacity data points within a wide temperature range (191.13–550.00 K) of 185 ILs was collated. Based on the concept of norm index, a serial of norm indexes were derived and adopted to develop the QSPR model. Here, the temperature parameters were adjusted on the basis of the molecular structure information. The linear model is precise for estimating heat capacity of ILs at variable temperatures with square of correlation coefficient R2 = 0.996, average absolute relative deviation AARD = 2.49% and the root mean square error RMSE = 19.43. Besides, the good results of multiple verification methods further illustrate the stability and reliability of this work. Consequently, this norm-index based work could provide a correlation method to describe the heat capacity of different structures ILs at variable temperatures.

Keywords: norm indexes; heat capacity; variable temperatures; heat

Journal Title: Fluid Phase Equilibria
Year Published: 2019

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