Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Nicotinamides: Evaluation of thermochemical experimental properties

Zhabina, A. A.[Aleksandra A.], Nagrimanov, R. N.[Ruslan N.], Emel'yanenko, V. N., Solomonov, B. N.[Boris N.], Verevkin, S. P.[Sergey P.]
J. Chem. Thermodyn. 2016, 103, 69-75
ABSTRACT
Vapor pressures of the isomeric 2-, 3-, and 4-pyridinecarboxamides were measured by using the transpiration method. The enthalpies of sublimation/vaporization of these compounds at 298.15 K were derived from vapor pressure temperature dependences. The enthalpies of solution of the isomeric pyridinecarboxamides were measured with the high-precision solution calorimetry. The enthalpies of sublimation of 3- and 4-pyridinecarboxamides were independently derived with help of the solution calorimetry based procedure. The enthalpies of fusion of the pyridinecarboxamides were measured by the DSC. Thermochemical data isomeric pyridinecarboxamides were collected, evaluated, and tested for internal consistency. The high-level G4 quantum-chemical method was used for mutual validation of the experimental and theoretical gas phase enthalpies of formation successfully.
Compounds
# Formula Name
1 C6H6N2O 2-pyridinecarboxamide
2 C6H6N2O 3-pyridinecarboxamide
3 C6H6N2O 4-pyridinecarboxamide
4 C2H3N acetonitrile
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
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • Vapor or sublimation pressure, kPa ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • Transpiration method
  • 8
  • POMD
  • 1
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Transpiration method
  • 7
  • POMD
  • 2
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 2
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 2
  • Vapor or sublimation pressure, kPa ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • Transpiration method
  • 10
  • POMD
  • 3
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA
  • 1
  • POMD
  • 3
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 3
  • Vapor or sublimation pressure, kPa ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • Transpiration method
  • 12
  • POMD
  • 4
  • 3
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 3; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Power-compensation calorimetry
  • 1
  • POMD
  • 4
  • 2
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 2; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Power-compensation calorimetry
  • 1