ABSTRACT

Heat capacities and phase-transition properties for xanthone (IUPAC name 9H-xanthen-9-one and Chemical Abstracts registry number [90-47-1]) are reported for the temperature range 5 less than T/K less than 524. Statistical calculations were performed and thermodynamic properties for the ideal gas were derived based on molecular geometry optimization and vibrational frequencies calculated at the B3LYP/6- 31+G(d,p) level of theory. These results are combined with sublimation pressures from the literature to allow critical evaluation of inconsistent enthalpies of sublimation for xanthone, also reported in the literature. Literature values for the enthalpy of combustion of xanthone are re-assessed, a revision is recommended for one result, and a new value for the enthalpy of formation of the ideal gas is derived. Comparisons with thermophysical properties reported in the literature are made for all other reported and derived properties, where possible.

Compounds

#	Formula	Name
1	C13H8O2	9H-xanthen-9-one

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	Triple point temperature, K ; Crystal 1			Crystal 1 Liquid Gas	Adiabatic calorimetry	1
POMD	1	Triple point temperature, K ; Crystal 2			Crystal 2 Crystal 1 Gas	Adiabatic calorimetry	1
POMD	1	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2			Crystal 2 Crystal 1 Gas	Adiabatic calorimetry	1
POMD	1	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1			Crystal 1 Liquid Gas	Adiabatic calorimetry	1
POMD	1	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid		Liquid Gas	Pycnometric method	1
POMD	1	Molar heat capacity at saturation pressure, J/K/mol ; Crystal 2	Temperature, K; Crystal 2		Crystal 2 Gas	Vacuum adiabatic calorimetry	56
POMD	1	Molar heat capacity at saturation pressure, J/K/mol ; Crystal 1	Temperature, K; Crystal 1		Crystal 1 Gas	Vacuum adiabatic calorimetry	28
POMD	1	Molar heat capacity at saturation pressure, J/K/mol ; Liquid	Temperature, K; Liquid		Liquid Gas	Vacuum adiabatic calorimetry	11
POMD	1	Molar heat capacity at saturation pressure, J/K/mol ; Crystal 2	Temperature, K; Crystal 2		Crystal 2 Gas	Vacuum adiabatic calorimetry	23
POMD	1	Molar entropy, J/K/mol ; Crystal 2	Temperature, K; Crystal 2	Pressure, kPa; Crystal 2	Crystal 2	Vacuum adiabatic calorimetry	23
POMD	1	Molar enthalpy function {Hm(T)-Hm(0)}/T, J/K/mol ; Crystal 2	Temperature, K; Crystal 2	Pressure, kPa; Crystal 2	Crystal 2	Vacuum adiabatic calorimetry	23
POMD	1	Molar heat capacity at saturation pressure, J/K/mol ; Crystal 1	Temperature, K; Crystal 1		Crystal 1 Gas	Vacuum adiabatic calorimetry	9
POMD	1	Molar entropy, J/K/mol ; Crystal 1	Temperature, K; Crystal 1	Pressure, kPa; Crystal 1	Crystal 1	Vacuum adiabatic calorimetry	9
POMD	1	Molar enthalpy function {Hm(T)-Hm(0)}/T, J/K/mol ; Crystal 1	Temperature, K; Crystal 1	Pressure, kPa; Crystal 1	Crystal 1	Vacuum adiabatic calorimetry	9
POMD	1	Molar heat capacity at saturation pressure, J/K/mol ; Liquid	Temperature, K; Liquid		Liquid Gas	Vacuum adiabatic calorimetry	5
POMD	1	Molar entropy, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vacuum adiabatic calorimetry	5
POMD	1	Molar enthalpy function {Hm(T)-Hm(0)}/T, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vacuum adiabatic calorimetry	5

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermodynamic properties of xanthone: Heat capacities, phase-transition properties, and thermodynamic-consistency analyses using computational results

Chirico, R. D.[Robert D.], Kazakov, A. F.[Andrei F.]

ABSTRACT