The
solubility of 1-methyl-2-[(phenylthio)methyl]-3-carbethoxy-4-[(dimethylamino)methyl]-5-hydroxy-6-bromoindole
hydrochloride monohydrate (AHM) in four aqueous binary solvents (i.e.,
DMF–water, NMP–water, THF–water, and acetone–water)
has been measured via a classic gravimetric method from 293.15 to
323.15 K at intervals of 5 K. The AHM solubility exhibits a positive
relation with temperature and weight fraction of positive solvents,
and a maximum solubility was found in THF–water and acetone–water.
Hildebrand and Hansen solubility parameters (HSPs) have been employed
to analyze the AHM solubility in aqueous binary solutions. Three-Suffix
Margules, NRTL, UNIQUAC, and Wilson were adopted to correlate the
experimental solubility, demonstrating that the NRTL model has the
best correlation with RAD no higher than 3.692%. The extended Hildebrand
solubility approach has been adopted to investigate the AHM solubility
data, gaining relative average deviation values no more than 4.947%.
In addition, the inverse Kirkwood–Buff integrals method has
been employed to quantitatively analyze the preferential solvation
of AHM in terms of solution properties. Preferential solvation parameters
for neat cosolvent were recorded as positive in cosolvent-rich and
intermediate regions in solutions, suggesting that AHM was preferentially
solvated by the cosolvents. In the above composition regions, it is
conjectured that AHM is performing as a Lewis acid with the cosolvent
molecules.
The
polythermal method (PTM) was employed to measure metastable
zone width (MSZW) of erythritol (ERT) in solvents containing different
hydrogen bond acceptor (HBA) capacities. The nucleation behavior of
ERT was explained by modified Sangwal’s theory. In order to
further uncover the effect of interaction mechanism between solvent
and solute molecules on the nucleation rate of ERT, the molecular
electrostatic potential surface (MEPS), Hirshfeld surface (HS) analysis,
and radial distribution function (RDF) were calculated and analyzed.
It was found that the strength of solvent–solute interaction
was mainly related to the HBA ability of the solvent: the greater
the HBA ability was, the stronger the hydrogen bond between the solvent
and solute molecules would be, resulting in more difficulty for the
solute to separate from the solvent, which then widens the MSZW and
leads to a lower nucleation rate, a smaller critical nucleation size,
and a longer induction time. Additionally, the induction time under
different supersaturation ratios was measured to analyze the nucleation
mechanism of ERT. At a high supersaturation ratio, the nucleation
mechanism was homogeneous, while at a low supersaturation ratio, the
nucleation mechanism was heterogeneous. The calculated interface energy
based on the classical nucleation theory was compared with the interface
energy calculated by modified Sangwal’s theory. The two calculated
values were in good agreement, which further lay the foundation for
the application of modified Sangwal’s theory.
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