Solubility data were determined for isonicotinamide in water, ethanol, 2-propanol, n-butanol, 2-butanol, ethyl acetate and butyl acetate from 298.15 to 323.15 K with a static analytic method. The Van t Hoff equation, modified Apelblat equation, h (Buchowski) equation and two local composition models (NRTL and UNIQUAC) were used to correlate the solubility data, and modified Apelblat equation shows the best agreement among all the five models. Besides, differential scanning calorimetry were used to determine the crystal forms crystallized in the seven solvents and obtain the melting temperature Tm and fusion enthalpyfusHm. Furthermore, the activity coefficients of isonicotinamide andmixing Gibbs free energies, enthalpies, and entropies of the solutions were predicted. All solutions studied exhibit high non-ideality, indicating the important role of homo-molecules interactions for solubility behavior. The dissolution enthalpies and entropies were also estimated in this work.
Compounds
#
Formula
Name
1
C6H6N2O
4-pyridinecarboxamide
2
C2H6O
ethanol
3
C3H8O
propan-2-ol
4
C4H10O
butan-1-ol
5
C4H10O
butan-2-ol
6
C4H8O2
ethyl acetate
7
C6H12O2
butyl ethanoate
8
H2O
water
Datasets
The table above is generated from the ThermoML associated json file (link above).
POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied;
the numbers refer to the table of compounds on the left.
Type
Compound-#
Property
Variable
Constraint
Phase
Method
#Points
POMD
1
Normal melting temperature, K ; Crystal
Crystal
Liquid
Air at 1 atmosphere
DTA
1
POMD
1
Molar enthalpy of transition or fusion, kJ/mol ; Crystal