Estimation of the saturation pressure of pure ionic liquids using MLP artificial neural networks and the revised isofugacity criterion was written by Hekayati, Javad;Rahimpour, Mohammad Reza. And the article was included in Journal of Molecular Liquids in 2017.Computed Properties of C18H31F6N3O4S2 This article mentions the following:
Despite the long-held misconception surrounding pure ionic liquids (ILs), recent exptl. investigations have unequivocally established that several ILs could boil at temperatures sufficiently low to avoid the risk of decomposition Nonetheless, the exptl. complexity combined with the high costs incurred for the measurement of the saturation pressure of ILs, with typical values below 0.1 (Pa), make the development of predictive models for this important thermophys. property of great importance. In the current study, utilizing 325 exptl. vapor pressure data points belonging to 26 ILs with mol. weights spanning 205.265-629.763 (g·mol– 1), a robust multilayer perceptron (MLP) feedforward artificial neural network (ANN) has been constructed. The weights and biases of the proposed network, which is comprised of only one hidden layer with nine neurons, have been optimized using the Bayesian regularization approach. The input parameters of the ANN include the critical temperature, critical pressure, acentric factor, as well the mass connectivity index of the IL of interest, which are easily calculable using a modified Lydersen-Joback-Reid group contribution method. In addition, comprehensive comparisons have been made with two thermodynamically rigorous treatments for the prediction and correlation of the vapor pressure of pure substances, namely the zero-pressure liquid fugacity approach as well as the revised isofugacity criterion. According to the results obtained, the proposed ANN can satisfactorily be employed for the prediction of the saturation pressure of pure ILs with an overall AARD below 1%. In the experiment, the researchers used many compounds, for example, 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5Computed Properties of C18H31F6N3O4S2).
3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5) belongs to imidazole derivatives. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. Imidazole is incorporated into many important biological compounds. The most pervasive is the amino acid histidine, which has an imidazole side-chain. Histidine is present in many proteins and enzymes, e.g. by binding metal cofactors, as seen in hemoglobin.Computed Properties of C18H31F6N3O4S2
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem