Thermodynamics Research Center / ThermoML | Thermochimica Acta

Thermodynamic properties and low-temperature X-ray diffraction of vitamin B3

Knyazev, A. V., Smirnova, N. N., Shipilova, A. S., Shushunov, A. N., Gusarova, E. V., Knyazeva, S. S.
Thermochim. Acta 2015, 604, 115-121
ABSTRACT
In the present work temperature dependence of heat capacity of vitamin B3 (nicotinic acid) has been measured for the first time in the range from 5 to 346 K by precision adiabatic vacuum calorimetry. Based on the experimental data, the thermodynamic functions of the vitamin B3, namely, the heat capacity, enthalpy H (T)-H (0), entropy S (T)-S (0) and Gibbs function G (T)-H (0) have been determined for the range from T-0 to 343 K. The value of the fractal dimension D in the function of multifractal generalization of Debye s theory of the heat capacity of solids was estimated and the character of heterodynamics of structurewas detected. The thermodynamic parametersDfS ,DfG at T = 298.15 K and p = 0.1MPa have been calculated. The thermodynamic analysis of reactions involving nicotinic acid was made. The low-temperature X-ray diffraction was used for the determination of coefficients of thermal expansion.
Compounds
# Formula Name
1 C6H5NO2 3-carboxylpyridine
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
  • Mass density, kg/m3 ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • X-ray diffraction
  • 12
  • POMD
  • 1
  • Molar heat capacity at constant pressure, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Small (less than 1 g) adiabatic calorimetry
  • 50
  • POMD
  • 1
  • Molar enthalpy, kJ/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Small (less than 1 g) adiabatic calorimetry
  • 50
  • POMD
  • 1
  • Molar entropy, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Small (less than 1 g) adiabatic calorimetry
  • 50
  • POMD
  • 1
  • Molar heat capacity at constant pressure, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Small (less than 1 g) adiabatic calorimetry
  • 194