Comments on Solubility and thermodynamic properties of an energetic intermediate in four binary solvents (water plus n-butanol, n-pentanol, isobutanol and isoamyl alcohol)

Mathematical representations reported by Liu et al. for the modified version of the combined nearly ideal binary solvent (NIBS)/Redlich-Kister model are carefully examined in regards to the model's ability to predict the solubility of 4-nitropyrazole (4-NP) dissolved in binary aqueous mixtures of n-butanol, npentanol, isobutanol and isoamyl alcohol mixtures. The model constants reported by Liu et al. were found to give calculated mole fraction solubilities that produced very large back-calculational errors. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The mathematical representations of the modified NIBS/Redlich-Kister model by Liu et al. were carefully examined in predicting the solubility of 4-NP in binary aqueous mixtures of various alcohols. The model constants provided by Liu et al. were found to lead to large back-calculation errors in calculated mole fraction solubilities.