ABSTRACT

A thermodynamic study of selected monoterpenes, (-)-trans-pinane, (+)-D-carene, eucalyptol, (+)-limonene, and (-)-limonene, is presented in this work. The vapor pressure measurements were performed using the static method over the environmentally important temperature range (238 to 308) K. Liquid heat capacities were measured by Tian Calvet calorimetry in the temperature interval (258 to 355) K. The phase behavior was investigated by differential scanning calorimetry (DSC) from T = 183 K. 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	C10H18	(-)-trans-pinane
2	C10H16	(+)-3-carene
3	C10H18O	1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
4	C10H16	(R)-1-methyl-4-(1-methylethenyl)cyclohexene
5	C10H16	(S)-1-methyl-4-(1-methylethenyl)cyclohexene

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	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid		Liquid Gas	Closed cell (Static) method	48
POMD	1	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Large sample (1 g) DSC	11
POMD	2	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid		Liquid Gas	Closed cell (Static) method	48
POMD	2	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Large sample (1 g) DSC	11
POMD	2	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid		Liquid Gas	CCELL:UFactor:2	24
POMD	2	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	LDSC:UFactor:2	20
POMD	3	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	3	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	3	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal		Crystal 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	38
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	4	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid		Liquid Gas	Closed cell (Static) method	48
POMD	5	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid		Liquid Gas	Closed cell (Static) method	24
POMD	5	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Large sample (1 g) DSC	11

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermodynamic study of selected monoterpenes III

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

ABSTRACT