ABSTRACT

A thermodynamic study of selected monoterpenes, ( )-borneol, ( )-camphor, (+-)-camphene, and (+)-fenchone is presented in this work. The vapor pressure measurements were performed using the static method over the environmentally important temperature range from (238 to 308) K. Heat capacities of condensed phases were measured by Tian Calvet calorimetry in the temperature interval from (258 to 355) K. The phase behavior was investigated by differential scanning calorimetry (DSC) from subambient temperatures up to the fusion temperatures. The thermodynamic properties in the ideal-gas state were calculated by combining statistical thermodynamic and density functional theory (DFT) calculations. Calculated ideal-gas heat capacities and experimental data for vapor pressures and condensed phase heat capacities were treated simultaneously to obtain a consistent thermodynamic description.

Compounds

#	Formula	Name
1	C10H18O	(1S-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
2	C10H16O	(1S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
3	C10H16O	(+)-fenchone
4	C10H16	2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane

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	Normal melting temperature, K ; Crystal 1			Crystal 1 Liquid Air at 1 atmosphere	DTA	1
POMD	1	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1			Crystal 1 Liquid Air at 1 atmosphere	DSC	1
POMD	1	Triple point temperature, K ; Crystal 2			Crystal 2 Crystal 1 Air at 1 atmosphere	DTA	1
POMD	1	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2			Crystal 2 Crystal 1 Air at 1 atmosphere	DSC	1
POMD	1	Vapor or sublimation pressure, kPa ; Crystal 2	Temperature, K; Crystal 2		Crystal 2 Gas	Closed cell (Static) method	24
POMD	1	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	13
POMD	2	Normal melting temperature, K ; Crystal 1			Crystal 1 Liquid Air at 1 atmosphere	DTA	1
POMD	2	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1			Crystal 1 Liquid Air at 1 atmosphere	DSC	1
POMD	2	Triple point temperature, K ; Crystal 3			Crystal 3 Crystal 2 Air at 1 atmosphere	DTA	1
POMD	2	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 3			Crystal 3 Crystal 2 Air at 1 atmosphere	DSC	1
POMD	2	Triple point temperature, K ; Crystal 2			Crystal 2 Crystal 1 Air at 1 atmosphere	DTA	1
POMD	2	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2			Crystal 2 Crystal 1 Air at 1 atmosphere	DSC	1
POMD	2	Vapor or sublimation pressure, kPa ; Crystal 2	Temperature, K; Crystal 2		Crystal 2 Gas	Closed cell (Static) method	24
POMD	2	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	17
POMD	3	Normal melting temperature, K ; Crystal 1			Crystal 1 Liquid Air at 1 atmosphere	DTA	1
POMD	3	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2			Crystal 2 Liquid Air at 1 atmosphere	DSC	1
POMD	3	Triple point temperature, K ; Crystal 2			Crystal 2 Crystal 1 Air at 1 atmosphere	DTA	1
POMD	3	Vapor or sublimation pressure, kPa ; Crystal 2	Temperature, K; Crystal 2		Crystal 2 Gas	Closed cell (Static) method	24
POMD	3	Vapor or sublimation pressure, kPa ; Metastable liquid	Temperature, K; Metastable liquid		Metastable liquid Gas	Closed cell (Static) method	42
POMD	3	Molar heat capacity at constant pressure, J/K/mol ; Metastable liquid	Temperature, K; Metastable liquid	Pressure, kPa; Metastable liquid	Metastable liquid	Large sample (1 g) DSC	17
POMD	3	Vapor or sublimation pressure, kPa ; Crystal 1		Temperature, K; Crystal 1	Crystal 1 Gas	Closed cell (Static) method	3
POMD	4	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	4	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	4	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal		Crystal Gas	Closed cell (Static) method	48
POMD	4	Molar heat capacity at constant pressure, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Large sample (1 g) DSC	9
POMD	4	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Large sample (1 g) DSC	7

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermodynamic study of selected monoterpenes II

Stejfa, V.[Vojtech], Fulem, M.[Michal], Ruzicka, K.[Kvetoslav], Cervinka, C.[Ctirad]

ABSTRACT