Congjian Ni, Xiaoli Ma*, Ziyuan Pang and Zhi Yang*,
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Solubility of Bis(salicylidene)-trans-1,2-cyclo-hexanediamine: Determination, Modeling, and Simulation Study
The solubility of bis(salicylidene)-trans-1,2-cyclohexanediamine (compound 1) in 12 pure solvents was determined by gravimetric analysis in the temperature range of 273.15 to 313.15 K. 1H NMR, 13C NMR, and high-resolution mass spectrometry characterized the structure of compound 1. The melting point and fusion enthalpy of compound 1 were obtained by TG-DSC. The molecular electrostatic potential quantified the electrostatic potential energy of the surface. The intermolecular interaction of compound 1 was described by Hirshfeld surface analysis. The order of solubility was tetrahydrofuran > dichloromethane > 1,2-dichloroethane > toluene > acetone > ethyl acetate > methyl acetate > acetonitrile > 1-propanol > ethanol > n-hexane > methanol. The KAT-LSER model demonstrated the influence of various factors between solvents and the solute on the solubility. Moreover, seven thermodynamic models were used to correlate the solubility data. The NRTL model was determined to be the most appropriate by comparing the average relative deviation and the root mean squared deviation. The findings of this study substantially support the isolation and crystallization of such compounds.
期刊介绍：
The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.
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