ABSTRACT

The heat capacities of propanoylferrocene (POF), C5H5FeC5H4COC2H5, and propylferrocene (PF), C5H5FeC5- H4C3H7-n, were measured by vacuum adiabatic calorimetry in the temperature ranges from (10 and 7) K to 372 K. The temperatures and enthalpies of the phase transitions and the purity of the samples have been determined. The solid phase transition of PF was studied by single-crystal crystallography in the temperature range from (150 to 200) K. The thermodynamic functions (absolute entropies, changes of the enthalpy, and Gibbs energy) of POF and PF were calculated for the solid and liquid phases of the temperature intervals studied. The ideal gas thermodynamic functions were derived at T ) 298.15 K using the data on saturated vapor pressure and the enthalpies and entropies of vaporization. A reliability of the ideal gas thermodynamic functions was corroborated by the additive calculation method. A mutual congruence of the absolute entropies of alkylferrocenes and acylferrocenes studied in this work and available in the literature were critically analyzed.

Compounds

#	Formula	Name
1	C13H16Fe	propylferrocene
2	C13H14FeO	propanoylferrocene

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 1			Crystal 1 Liquid Gas	Adiabatic calorimetry	1
POMD	1	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1			Crystal 1 Liquid Air at 1 atmosphere	DSC	1
POMD	1	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2			Crystal 2 Crystal 1 Gas	Adiabatic calorimetry	1
POMD	1	Triple point temperature, K ; Crystal 2			Crystal 2 Crystal 1 Gas	Adiabatic calorimetry	1
POMD	1	Triple point temperature, K ; Crystal 1			Crystal 1 Liquid Gas	Adiabatic calorimetry	1
POMD	1	Normal melting temperature, K ; Crystal 1			Crystal 1 Liquid Air at 1 atmosphere	DTA	1
POMD	1	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	27
POMD	1	Molar heat capacity at constant pressure, J/K/mol ; Crystal 1	Temperature, K; Crystal 1	Pressure, kPa; Crystal 1	Crystal 1	Small (less than 1 g) adiabatic calorimetry	11
POMD	1	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Small (less than 1 g) adiabatic calorimetry	12
POMD	1	Molar enthalpy, kJ/mol ; Crystal 2	Temperature, K; Crystal 2	Pressure, kPa; Crystal 2	Crystal 2	Small (less than 1 g) adiabatic calorimetry	27
POMD	1	Molar enthalpy, kJ/mol ; Crystal 1	Temperature, K; Crystal 1	Pressure, kPa; Crystal 1	Crystal 1	Small (less than 1 g) adiabatic calorimetry	11
POMD	1	Molar enthalpy, kJ/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Small (less than 1 g) adiabatic calorimetry	12
POMD	1	Molar entropy, J/K/mol ; Crystal 2	Temperature, K; Crystal 2	Pressure, kPa; Crystal 2	Crystal 2	Small (less than 1 g) adiabatic calorimetry	27
POMD	1	Molar entropy, J/K/mol ; Crystal 1	Temperature, K; Crystal 1	Pressure, kPa; Crystal 1	Crystal 1	Small (less than 1 g) adiabatic calorimetry	11
POMD	1	Molar entropy, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Small (less than 1 g) adiabatic calorimetry	12
POMD	2	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Gas	Adiabatic calorimetry	1
POMD	2	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	2	Triple point temperature, K ; Crystal			Crystal Liquid Gas	Adiabatic calorimetry	1
POMD	2	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	2	Molar heat capacity at constant pressure, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Small (less than 1 g) adiabatic calorimetry	40
POMD	2	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Small (less than 1 g) adiabatic calorimetry	7
POMD	2	Molar enthalpy, kJ/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Small (less than 1 g) adiabatic calorimetry	40
POMD	2	Molar enthalpy, kJ/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Small (less than 1 g) adiabatic calorimetry	7
POMD	2	Molar entropy, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Small (less than 1 g) adiabatic calorimetry	40
POMD	2	Molar entropy, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Small (less than 1 g) adiabatic calorimetry	7

Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Heat Capacities and Thermodynamic Functions of Propanoylferrocene and Propylferrocene

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

ABSTRACT