ABSTRACT

A comprehensive study of thermodynamic properties of 1,1 -biadamantane in different phase states has been carried out. The heat capacity of the compound in the condensed state was measured in two adiabatic calorimeters in the temperature range from 5 to 370K and in a single-cup scanning calorimeter from 315 to 610 K. Two solid-to-solid phase transitions at 336.3+-0.3K with trsH.m = 1.154+-0.019 kJ mol-1 and 509.6+-0.5K with trsH.m = 1.30+-0.03 kJ mol-1, and fusion at Tfus ~561K were revealed in this temperature interval. It was found that 1,1 -biadamantane did not form plastic crystals. The thermodynamic functions of the compound in the crystalline state were derived. The saturated vapour pressure of 1,1 -biadamantane from 393 to 443K was determined by the Knudsen effusion method: ln p Pa = (32.82 +- 0.37) - (13126 +- 153) K T . The sublimation enthalpy was obtained from the results of the effusion measurements: subH.m (417.8 K) = 109.1+-1.3 kJ mol-1, subH.m (298.15 K) = 113.8+-1.4 kJ mol-1. The complete set of fundamentals was compiled from experimental spectral data and results of calculations in terms of the density functional theory (B3LYP/6-31G*). The combustion enthalpy of C20H30, cH.m (298.15 K, cr) =-(11801.3+-7.3) kJ mol-1, was determined by the bomb-calorimetry method and the enthalpy of formation, fH.m (298.15 K, cr) =-(356.4+-7.8) kJ mol-1, was obtained. The thermodynamic properties of 1,1 -biadamantane in the ideal-gas state were calculated.

Compounds

#	Formula	Name
1	CO2	carbon dioxide
2	H2O	water
3	O2	oxygen
4	C20H30	1,1'-biadamantane

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	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 3			Crystal 3 Crystal 2 Gas	Adiabatic calorimetry	1
POMD	4	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2			Crystal 2 Crystal 1 Gas	DSC	1
POMD	4	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1			Crystal 1 Liquid Gas	DSC	1
POMD	4	Triple point temperature, K ; Crystal 3			Crystal 3 Crystal 2 Gas	ADIACA:corrimp	1
POMD	4	Triple point temperature, K ; Crystal 2			Crystal 2 Crystal 1 Gas	DTA:corrimp	1
POMD	4	Triple point temperature, K ; Crystal 1			Crystal 1 Liquid Gas	DTA:corrimp	1
POMD	4	Molar heat capacity at constant pressure, J/K/mol ; Crystal 3	Temperature, K; Crystal 3	Pressure, kPa; Crystal 3	Crystal 3	Small (less than 1 g) adiabatic calorimetry	37
POMD	4	Molar heat capacity at constant pressure, J/K/mol ; Crystal 2	Temperature, K; Crystal 2	Pressure, kPa; Crystal 2	Crystal 2	Small (less than 1 g) adiabatic calorimetry	5
POMD	4	Molar heat capacity at constant pressure, J/K/mol ; Crystal 2	Temperature, K; Crystal 2	Pressure, kPa; Crystal 2	Crystal 2	Large sample (1 g) DSC	15
POMD	4	Molar heat capacity at constant pressure, J/K/mol ; Crystal 1	Temperature, K; Crystal 1	Pressure, kPa; Crystal 1	Crystal 1	Large sample (1 g) DSC	10
POMD	4	Molar heat capacity at saturation pressure, J/K/mol ; Crystal 3	Temperature, K; Crystal 3		Crystal 3 Gas	Small (less than 1 g) adiabatic calorimetry	236
POMD	4	Molar heat capacity at saturation pressure, J/K/mol ; Crystal 2	Temperature, K; Crystal 2		Crystal 2 Gas	Large sample (1 g) DSC	53
POMD	4	Molar heat capacity at saturation pressure, J/K/mol ; Crystal 2	Temperature, K; Crystal 2		Crystal 2 Gas	Small (less than 1 g) adiabatic calorimetry	50
POMD	4	Molar heat capacity at saturation pressure, J/K/mol ; Crystal 1	Temperature, K; Crystal 1		Crystal 1 Gas	Large sample (1 g) DSC	44
POMD	4	Molar enthalpy function {Hm(T)-Hm(0)}/T, J/K/mol ; Crystal 3	Temperature, K; Crystal 3	Pressure, kPa; Crystal 3	Crystal 3	Small (less than 1 g) adiabatic calorimetry	37
POMD	4	Molar enthalpy function {Hm(T)-Hm(0)}/T, J/K/mol ; Crystal 2	Temperature, K; Crystal 2	Pressure, kPa; Crystal 2	Crystal 2	Small (less than 1 g) adiabatic calorimetry	5
POMD	4	Molar enthalpy function {Hm(T)-Hm(0)}/T, J/K/mol ; Crystal 2	Temperature, K; Crystal 2	Pressure, kPa; Crystal 2	Crystal 2	Large sample (1 g) DSC	15
POMD	4	Molar enthalpy function {Hm(T)-Hm(0)}/T, J/K/mol ; Crystal 1	Temperature, K; Crystal 1	Pressure, kPa; Crystal 1	Crystal 1	Large sample (1 g) DSC	10
POMD	4	Vapor or sublimation pressure, kPa ; Crystal 2	Temperature, K; Crystal 2		Crystal 2 Gas	KNUDSEN:flow	10
POMD	4	Molar entropy, J/K/mol ; Crystal 3	Temperature, K; Crystal 3	Pressure, kPa; Crystal 3	Crystal 3	Small (less than 1 g) adiabatic calorimetry	37
POMD	4	Molar entropy, J/K/mol ; Crystal 2	Temperature, K; Crystal 2	Pressure, kPa; Crystal 2	Crystal 2	Small (less than 1 g) adiabatic calorimetry	5
POMD	4	Molar entropy, J/K/mol ; Crystal 2	Temperature, K; Crystal 2	Pressure, kPa; Crystal 2	Crystal 2	Large sample (1 g) DSC	15
POMD	4	Molar entropy, J/K/mol ; Crystal 1	Temperature, K; Crystal 1	Pressure, kPa; Crystal 1	Crystal 1	Large sample (1 g) DSC	10
RXND	4 1 2 3	Molar internal energy of reaction at constant volume, kJ/mol				Static bomb calorimetry	1

Thermodynamics Research Center / ThermoML | Thermochimica Acta

Investigation of thermodynamic properties of 1,1'-biadamantane

Karpushenkava, L. S.[Larisa S.], Kabo, G. J.[Gennady J.], Bazyleva, A. B.[Ala B.], Blokhin, A. V.[Andrey V.], Kabo, A. G.[Andrey G.], Zaitsau, D. H.[Dzmitry H.], Pimerzin, A. A., Sarkisova, V.S.

ABSTRACT