Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Vapor pressures and thermophysical properties of selected monoterpenoids

Stejfa, V.[Vojtech], Dergal, F.[Fatiha], Mokbel, I.[Ilham], Fulem, M.[Michal], Jose, J.[Jacques], Ruzicka, K.[Kvetoslav]
Fluid Phase Equilib. 2015, 406, 124-133
ABSTRACT
A thermodynamic study of selected monoterpenoids, geraniol, beta-citronellol, and borneol, is presented in this work. The vapor pressure measurements were performed using two static apparatus over a wide temperature range from 273 to 363 K. Liquid heat capacities were measured by Tian-Calvet calorimetry in the temperature interval from 258 to 355 K. The phase behavior was investigated by DSC from 183 K. The thermodynamic properties in the ideal-gas state were calculated by combining statistical thermodynamics and density functional theory (DFT) calculations. Calculated ideal-gas heat capacities and experimental data on vapor pressure and condensed phase heat capacity were treated simultaneously to obtain a consistent thermodynamic description.
Compounds
# Formula Name
1 C10H18O (E)-3,7-dimethyl-2,6-octadien-1-ol
2 C10H18O (1S-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
3 C10H20O (S)-3,7-dimethyl-6-octen-1-ol
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
  • Closed cell (Static) method
  • 69
  • POMD
  • 1
  • Molar heat capacity at constant pressure, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Thin-film microcalorimeter
  • 20
  • POMD
  • 2
  • Vapor or sublimation pressure, kPa ; Crystal 2
  • Temperature, K; Crystal 2
  • Crystal 2
  • Gas
  • Closed cell (Static) method
  • 36
  • POMD
  • 2
  • Vapor or sublimation pressure, kPa ; Crystal 1
  • Temperature, K; Crystal 1
  • Crystal 1
  • Gas
  • Closed cell (Static) method
  • 12
  • POMD
  • 3
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Closed cell (Static) method
  • 69
  • POMD
  • 3
  • Molar heat capacity at constant pressure, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Thin-film microcalorimeter
  • 20