Thermodynamics Research Center, ThermoML : Thermochimica Acta

Vapour pressure and enthalpy of vaporization of cyclic imines

Emel'yanenko, Vladimir N., Turovtsev, Vladimir V., Orlov, Yuri D., Fedina, Yulia A.
Thermochim. Acta 2019, 682, 178049
ABSTRACT
The vapor pressure of seven-, eight- and nine-membered azacycloalkanes has been measured by the transpiration technique. The enthalpy of vaporization of the compounds was derived using obtained experimental data. A conformational analysis of compounds has been carried out to identify the most stable conformers via the method of molecular mechanics. The enthalpy of formation in the gaseous phase has been calculated for these species using the composite G4 method. The values of the enthalpies of formation in the condensed state have been estimated based on the experimental and calculated enthalpy characteristics of imines. The thermodynamic functions of compounds in the ideal gas state have been computed within the temperature interval 298.15-1500 K. The strain energies of cyclic systems containing carbon and nitrogen in their composition were estimated using quantum chemical methods.
Compounds
# Formula Name
1 C6H13N azacycloheptane
2 C7H15N heptamethyleneimine
3 C8H17N octamethylenimine
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
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Transpiration method
  • 15
  • POMD
  • 2
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Transpiration method
  • 19
  • POMD
  • 3
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Transpiration method
  • 11