A simple correlation for prediction of heat capacities of ionic liquids

A simple group contribution correlation for the prediction of ionic liquid heat capacities at different temperatures

“…Such approaches include the empirical-based models such as correlations, group contributions, artificial intelligence methods, etc., while others can be more theoretically-based, such as computational methods or derivations from equations of states [10][11][12][13][14][15][16][17].…”

“…The other two models compared in Table 6, i.e. the Sattari et al [11] and the Farahani et al [10] models, are both of the atomic-contribution type (combination of correlation and atomic- Also, a graphical presentation of the accuracy of the Muller and Albert [17], Sattari et al [11] and Farahani et al [10] methods, based on the validation data set, are presented in the Supplementary section as Figure S.1-3. These figures can be compared with that of the proposed model in this work, as given in Figure 1, since they all represent the same dataset.…”

“…Since they used only large sub-structures as the groups in their derivation (consisting of the whole cation and anion segments) , their model is not able to estimate the heat capacities of ionic liquids for which either the specific cation or anion are not present in their own data set, for example the family of ammonium-based ionic liquids. Recently, Farahani et al [10] proposed a structural method for the prediction of heat capacities of ionic liquids. Their databank contained 2940 data points from 56 ionic liquids, covering a temperature range of 188-663 K. Since they used only five input parameters, consisting of temperature, the atom count in both the anion and cation structures, the number of hydrogen atoms in the anion, and the number of methyl groups in the cation of the ionic liquids, they actually ignored the other elements such as oxygen, nitrogen, etc., which are often present in the structure of ionic liquids.…”

Integrated processing for the separation of biobutanol. Part A: experimental investigation and process modelling

“…The molecular weight of the ionic liquid is 338.26 g mol -1 . The liquid heat capacity of the ionic liquid is calculated with the correlation of Farahani et al [ 77 ].…”

Design and Control of Ionic Liquid‐Catalyzed Reactive Distillation for n‐Butyl Acetate Production

“…This approach has certain credibility because the anion and cation are separately handled and evaluated by weighted summation with the available data for anion hydrogen sulfate and cation pyridine. The heat capacity of the ionic liquid was calculated according to the method of Farahani et al [24] which is only dependent on the molecular structure of the ionic liquid. Therefore, its results are also reliable.…”