Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Adamantanes: Benchmarking of thermochemical properties

Emel'yanenko, V. N.[Vladimir N.], Nagrimanov, R. N.[Ruslan N.], Solomonov, B. N.[Boris N.], Verevkin, S. P.[Sergey P.]
J. Chem. Thermodyn. 2016, 101, 130-138
ABSTRACT
Standard molar enthalpies of formation of 2-adamantanone and 1-adamantanol were measured by using high-precision combustion calorimetry. Vapour pressures of 2-adamantanone, 1-acetyl-adamantane, 1- and 2-carboxy-adamantanes were measured by using the transpiration method. Standard molar enthalpies of sublimation of this substituted adamantanes at 298.15 K were derived from vapour pressure temperature dependences. The standard molar enthalpy of solution of 1-acetyl-adamantane in cyclohexane was measured with the high-precision solution calorimetry. An empirical procedure based on the solution calorimetry was developed to derive sublimation enthalpies of substituted adamantanes independently. Molar enthalpies of fusion of 1-acetyl-adamantane, 1- and 2-carboxy-adamantanes were measured with help of DSC. Thermochemical data on oxygen containing adamantane derivatives were collected and evaluated. Gas-phase enthalpies of formation calculated with the high-level quantumchemical method G3MP2 and compared with the experimental results. The consistent data set of the benchmark quality is suggested for practical thermochemical calculations.
Compounds
# Formula Name
1 CO2 carbon dioxide
2 H2O water
3 O2 oxygen
4 C10H14O 2-adamantanone
5 C10H16O 1-adamantanol
6 C12H18O 1-adamantyl methyl ketone
7 C11H16O2 tricyclo[3.3.1.1(3,7)]decane-1-carboxylic acid
8 C11H16O2 adamantane-2-carboxylic acid
9 C6H12 cyclohexane
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
  • 4
  • Vapor or sublimation pressure, kPa ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • Transpiration method
  • 21
  • POMD
  • 6
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 6
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 6
  • Vapor or sublimation pressure, kPa ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • Transpiration method
  • 13
  • POMD
  • 6
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Transpiration method
  • 20
  • POMD
  • 7
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 7
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 7
  • Vapor or sublimation pressure, kPa ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • Transpiration method
  • 17
  • POMD
  • 8
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 8
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 8
  • Vapor or sublimation pressure, kPa ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • Transpiration method
  • 26
  • POMD
  • 9
  • 6
  • Molar enthalpy of solution, kJ/mol ; Liquid
  • Mole fraction - 6; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Power-compensation calorimetry
  • 1
  • RXND
  • 4
  • 1
  • 2
  • 3
  • Specific internal energy of reaction at constant volume, J/g
  • Static bomb calorimetry
  • 1
  • RXND
  • 5
  • 1
  • 2
  • 3
  • Specific internal energy of reaction at constant volume, J/g
  • Static bomb calorimetry
  • 1