Solubility of two isomers of cyanopyridine (CNP) in various solvents were determined by the gravimetric method in the temperature range from 268.15 K to 318.15 K at atmospheric pressure. The experimental results show that the solubility of 3-cyanopyridine increased dramatically over 298.15 K, whereas 4-cyanopyridine was more stable at the same state. The modified Apelblat model, polynomial equation, the Buchowski−Ksiazczak λh equation, and Wilson model were employed to correlate the experimental data. The Wilson model provides better agreement than the other models in terms of the 3-and 4-cyanopyridine. Moreover, molecular simulation was also used to present the interaction between 3-CNP, 4-CNP, and the solvent molecules, which can give an explanation for the solubility behavior in solvents.
Original values of curve-fit parameters for the modified Apelblat equation, the polynomial equation, and Buchowski−Ksiazczak λh equation (Tables S1, S2, and S3)(PDF)
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