ABSTRACT

The heat capacities of benzoylferrocene (BOF), C5H5FeC5H4COC6H5, and benzylferrocene (BF), C5H5FeC5H4CH2C6H5, have been measured by the low-temperature adiabatic calorimetry in the temperature range from 6 K to 372 K. The purity benzylferrocene and thermodynamic properties the triple point temperature and the enthalpy of fusion have been obtained. The ideal gas thermodynamic functions (changes of the entropy, enthalpy, and Gibbs free energy) of BOF and BF were derived at T = 298.15 K using the heat capacities and previously determined data on the saturation vapours pressures and the enthalpies of sublimation. The ideal gas enthalpy of formation and absolute entropy of BOF at T = 298.15 K have been obtained from quantum chemical calculations, where as the thermodynamic properties of BF have been estimated by empirical method of group equations. A good agreement between experimental and theoretical values provides an additional check of the reliability of the experimental data.

Compounds

#	Formula	Name
1	C17H14FeO	benzoylferrocene
2	C17H16Fe	benzylferrocene

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 transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	1	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	1	Molar heat capacity at constant pressure, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Vacuum adiabatic calorimetry	45
POMD	1	Molar heat capacity at constant pressure, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	VADIAC:UFactor:4	372
POMD	1	Molar enthalpy, kJ/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Vacuum adiabatic calorimetry	45
POMD	1	Molar entropy, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Vacuum adiabatic calorimetry	45
POMD	2	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 3			Crystal 3 Crystal 2 Gas	Adiabatic calorimetry	1
POMD	2	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1			Crystal 1 Liquid Air at 1 atmosphere	DSC	1
POMD	2	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1			Crystal 1 Liquid Air at 1 atmosphere	Adiabatic calorimetry	1
POMD	2	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2			Crystal 2 Crystal 1 Gas	Adiabatic calorimetry	1
POMD	2	Triple point temperature, K ; Crystal 1			Crystal 1 Liquid Gas	Adiabatic calorimetry	1
POMD	2	Triple point temperature, K ; Crystal 3			Crystal 3 Crystal 2 Gas	Adiabatic calorimetry	1
POMD	2	Triple point temperature, K ; Crystal 2			Crystal 2 Crystal 1 Gas	Adiabatic calorimetry	1
POMD	2	Normal melting temperature, K ; Crystal 1			Crystal 1 Liquid Air at 1 atmosphere	DTA	1
POMD	2	Molar heat capacity at constant pressure, J/K/mol ; Crystal 3	Temperature, K; Crystal 3	Pressure, kPa; Crystal 3	Crystal 3	Vacuum adiabatic calorimetry	8
POMD	2	Molar heat capacity at constant pressure, J/K/mol ; Crystal 2	Temperature, K; Crystal 2	Pressure, kPa; Crystal 2	Crystal 2	Vacuum adiabatic calorimetry	4
POMD	2	Molar heat capacity at constant pressure, J/K/mol ; Crystal 1	Temperature, K; Crystal 1	Pressure, kPa; Crystal 1	Crystal 1	Vacuum adiabatic calorimetry	35
POMD	2	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vacuum adiabatic calorimetry	4
POMD	2	Molar heat capacity at constant pressure, J/K/mol ; Crystal 3	Temperature, K; Crystal 3	Pressure, kPa; Crystal 3	Crystal 3	VADIAC:UFactor:4	68
POMD	2	Molar heat capacity at constant pressure, J/K/mol ; Crystal 2	Temperature, K; Crystal 2	Pressure, kPa; Crystal 2	Crystal 2	VADIAC:UFactor:4	8
POMD	2	Molar heat capacity at constant pressure, J/K/mol ; Crystal 1	Temperature, K; Crystal 1	Pressure, kPa; Crystal 1	Crystal 1	VADIAC:UFactor:4	234
POMD	2	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	VADIAC:UFactor:4	23
POMD	2	Molar enthalpy, kJ/mol ; Crystal 3	Temperature, K; Crystal 3	Pressure, kPa; Crystal 3	Crystal 3	Vacuum adiabatic calorimetry	8
POMD	2	Molar enthalpy, kJ/mol ; Crystal 2	Temperature, K; Crystal 2	Pressure, kPa; Crystal 2	Crystal 2	Vacuum adiabatic calorimetry	4
POMD	2	Molar enthalpy, kJ/mol ; Crystal 1	Temperature, K; Crystal 1	Pressure, kPa; Crystal 1	Crystal 1	Vacuum adiabatic calorimetry	35
POMD	2	Molar enthalpy, kJ/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vacuum adiabatic calorimetry	4
POMD	2	Molar entropy, J/K/mol ; Crystal 3	Temperature, K; Crystal 3	Pressure, kPa; Crystal 3	Crystal 3	Vacuum adiabatic calorimetry	8
POMD	2	Molar entropy, J/K/mol ; Crystal 2	Temperature, K; Crystal 2	Pressure, kPa; Crystal 2	Crystal 2	Vacuum adiabatic calorimetry	4
POMD	2	Molar entropy, J/K/mol ; Crystal 1	Temperature, K; Crystal 1	Pressure, kPa; Crystal 1	Crystal 1	Vacuum adiabatic calorimetry	35
POMD	2	Molar entropy, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vacuum adiabatic calorimetry	4

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

The heat capacities and thermodynamic functions of some derivatives of ferrocene

Krol, O. V.[Olesya V.], Druzhinina, A. I.[Anna I.], Varushchenko, R. M., Dorofeeva, O. V.[Olga V.], Reshetova, M. D.[Marina D.], Borisova, N. E.[Nataliya E.]

ABSTRACT