Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermodynamic properties of vitamin B9

Knyazev, A. V., Emel'yanenko, V. N., Shipilova, A. S., Lelet, M. I., Gusarova, E. V., Knyazeva, S. S., Verevkin, S. P.
J. Chem. Thermodyn. 2016, 100, 185-190
ABSTRACT
In the present work temperature dependence of heat capacity of vitamin B9 (folic acid dihydrate) has been measured for the first time in the range from (6 to 333) K by precision adiabatic vacuum calorimetry. Based on the experimental values, the thermodynamic functions of the vitamin B9, 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 333) 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 structure was detected. Enthalpy of combustion ( 8942.8 +- 7.5) kJ mol 1 of the vitamin B9 was measured for the first time using a high-precision combustion calorimeter. The standard molar enthalpy of formation in the crystalline state ( 1821.0 +- 7.9) kJ mol 1 of B9 at 298.15 K was derived from the combustion experiments. Using a combination of the adiabatic and combustion calorimetry results, the thermodynamic functions of formation of the folic acid dihydrate at T = 298.15 K and p = 0.1 MPa have been calculated. The low-temperature X-ray diffraction was used for the determination of coefficients of thermal expansion.
Compounds
# Formula Name
1 CO2 carbon dioxide
2 N2 nitrogen
3 H2O water
4 O2 oxygen
5 C19H23N7O8 folic acid dihydrate
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
  • 5
  • Molar heat capacity at constant pressure, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Small (less than 1 g) adiabatic calorimetry
  • 46
  • POMD
  • 5
  • Molar enthalpy, kJ/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Small (less than 1 g) adiabatic calorimetry
  • 46
  • POMD
  • 5
  • Molar entropy, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Small (less than 1 g) adiabatic calorimetry
  • 46
  • POMD
  • 5
  • Mass density, kg/m3 ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • X-ray diffraction
  • 10
  • POMD
  • 5
  • Molar heat capacity at constant pressure, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Small (less than 1 g) adiabatic calorimetry
  • 168
  • RXND
  • 5
  • 1
  • 2
  • 3
  • 4
  • Specific internal energy of reaction at constant volume, J/g
  • Static bomb calorimetry
  • 1