Thermodynamics Research Center / ThermoML | Thermochimica Acta

The thermodynamic properties of 1-bromoadamantane in the gaseous state

Bazyleva, A. B.[Ala B.], Kabo, G. J., Paulechka, Y. U., Zaitsau, D. H.[Dzmitry H.], Blokhin, A. V., Sevruk, V. M.[Viktor M.]
Thermochim. Acta 2005, 436, 1-2, 56-67
ABSTRACT
The saturated vapour pressure over two crystalline phases (crI and crII) of 1-bromoadamantane in the temperature range from (288 to 323) K was measured by the integral Knudsen effusion method with the use of a modified effusion cell with an enlarged surface of sublimation. The temperature dependences of psat are the following: for crII between T = (288.4 and 309.9) K ln(psat (crII) / Pa) = (30.33 ? 0.44) - (8608 ? 137) / (T/K), for crI from (309.9 to 323.0) K ln(psat (crI) / Pa) = (27.07 ? 0.81) - (7600 ? 252)/(T/K). The sublimation enthalpy for the compound at T = 303.0 K was measured in ? differential heat-conducting microcalorimeter of the Calvet type, dsubH(303.0 K) = (71.77 ? 0.31) kJ?mol-1, which agrees with the value obtained by the effusion measurements, dsubH(298.1 K) = (71.6 ? 1.1) kJ?mol-1, within the experimental errors. The molar thermodynamic functions of 1-bromoadamantane in the ideal gaseous state were calculated by the statistical thermodynamic method. The complete set of the fundamentals necessary for the above calculations was made up from the experimental IR and Raman spectral data and the results of DFT calculations (B3LYP/6-31G*). The enthalpy of formation for 1-bromoadamantane was evaluated in terms of three different approaches. The thermodynamic analysis of some reactions with 1-bromoadamantane was performed.
Compounds
# Formula Name
1 C10H15Br 1-bromotricyclo[3.3.1.1(3,7)]decane
2 C7H6O2 benzoic acid
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
  • Molar enthalpy of vaporization or sublimation, kJ/mol ; Crystal 2
  • Temperature, K; Crystal 2
  • Crystal 2
  • Gas
  • Static calorimetry
  • 1
  • POMD
  • 1
  • Vapor or sublimation pressure, kPa ; Crystal 2
  • Temperature, K; Crystal 2
  • Crystal 2
  • Gas
  • Calculated from knudsen effusion weight loss
  • 5
  • POMD
  • 1
  • Vapor or sublimation pressure, kPa ; Crystal 1
  • Temperature, K; Crystal 1
  • Crystal 1
  • Gas
  • Calculated from knudsen effusion weight loss
  • 8
  • POMD
  • 2
  • Vapor or sublimation pressure, kPa ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • Calculated from knudsen effusion weight loss
  • 5