Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Solubility Determination of Nicotinamide and Its Application for the Cocrystallization with Benzoic Acid

Ouyang, Jinbo, Zhang, Yu, Na, Bing, Liu, Zhirong, Zhou, Limin, Hao, Hongxun
J. Chem. Eng. Data 2018, 63, 11, 4157-4165
ABSTRACT
Solubility of nicotinamide in a series of pure solvents, including water, ethanol, 1-propanol, isopropanol, ethyl acetate, methanol, 1-butanol, methyl acetate, isobutanol, acetone and butyl acetate has been measured between 283.15 K and 323.15 K. The data increases with rising of temperature, and mainly follows the order: methanol greater than ethanol greater than 1-propanol greater than isopropanol greater than 1-butanol greater than isobutanol greater than acetone greater than methyl acetate greater than ethyl acetate greater than butyl acetate greater than water. The experimental data in different solvents was well correlated by NRTL equation, Wilson equation and modified Apelblat equation. To further study above dissolution behavior, the thermodynamic properties, including dissolution Gibbs energy, dissolution entropy and dissolution enthalpy were also calculated. Based on solubility data, ethanol was selected as cocrystallization solvent for nicotinamide and benzoic acid, and one cocrystal product was firstly formed and characterized.
Compounds
# Formula Name
1 C6H6N2O 3-pyridinecarboxamide
2 C7H6O2 benzoic acid
3 C2H6O ethanol
4 CH4O methanol
5 C3H8O propan-1-ol
6 C3H8O propan-2-ol
7 C4H10O butan-1-ol
8 C4H10O 2-methyl-1-propanol
9 C3H6O acetone
10 C4H8O2 ethyl acetate
11 C3H6O2 methyl ethanoate
12 C6H12O2 butyl ethanoate
13 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
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 2
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • 13
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 3
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 4
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 5
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 6
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 7
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 8
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 12
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 11
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 9
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 10
  • Mole fraction - 1 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • gravimetric
  • 9
  • POMD
  • 1
  • 2
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal of intercomponent compound 1
  • DTA
  • 1