ABSTRACT

A thermodynamic study of important biogenic compounds, (-)-a-pinene, (-)-b-pinene, (-)-cis-verbenol, and (-)-verbenone, is presented in this work. The vapor pressure measurements were performed using the static method over the environmentally important temperature range from 238 to 313 K. The sublimation and vaporization enthalpies were derived from these measurements as well as directly determined by a Calvet high temperature microcalorimeter. Heat capacities of condensed phases were measured by Calvet and drop calorimetry in the temperature interval from 273 to 355 K. The thermodynamic properties of the ideal-gas state were calculated by combining statistical thermodynamics and density functional theory (DFT) calculations. The trends in thermodynamic properties within the group of compounds possessing similar molecular structures are discussed.

Compounds

#	Formula	Name
1	C10H16	(S)-2-pinene
2	C10H16	(1S,5S)-6,6-dimethyl-2-methylenebicyclo[3.1.1]heptane
3	C10H16O	(-)-cis-verbenol
4	C10H14O	(-)-verbenone

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	42
POMD	1	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Large sample (1 g) DSC	17
POMD	1	Molar heat capacity at constant pressure, J/K/mol ; Ideal gas	Temperature, K; Ideal gas	Pressure, kPa; Ideal gas	Ideal gas	Statistical thermodynamic calculations	14
POMD	1	Molar entropy, J/K/mol ; Ideal gas	Temperature, K; Ideal gas Pressure, kPa; Ideal gas		Ideal gas	Statistical thermodynamic calculations	1
POMD	2	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid		Liquid Gas	Closed cell (Static) method	39
POMD	2	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Large sample (1 g) DSC	17
POMD	2	Molar heat capacity at constant pressure, J/K/mol ; Ideal gas	Temperature, K; Ideal gas	Pressure, kPa; Ideal gas	Ideal gas	Statistical thermodynamic calculations	14
POMD	2	Molar entropy, J/K/mol ; Ideal gas	Temperature, K; Ideal gas Pressure, kPa; Ideal gas		Ideal gas	Statistical thermodynamic calculations	1
POMD	3	Molar enthalpy of vaporization or sublimation, kJ/mol ; Crystal	Temperature, K; Crystal		Crystal Gas	Static calorimetry	1
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	27
POMD	3	Molar heat capacity at constant pressure, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Large sample (1 g) DSC	8
POMD	3	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Large sample (1 g) DSC	3
POMD	3	Molar heat capacity at constant pressure, J/K/mol ; Ideal gas	Temperature, K; Ideal gas	Pressure, kPa; Ideal gas	Ideal gas	Statistical thermodynamic calculations	14
POMD	3	Molar entropy, J/K/mol ; Ideal gas	Temperature, K; Ideal gas Pressure, kPa; Ideal gas		Ideal gas	Statistical thermodynamic calculations	1
POMD	3	Molar heat capacity at constant pressure, J/K/mol ; Crystal	Temperature, K; Crystal Pressure, kPa; Crystal		Crystal	Drop calorimetry	1
POMD	4	Molar enthalpy of vaporization or sublimation, kJ/mol ; Liquid	Temperature, K; Liquid		Liquid Gas	Static calorimetry	1
POMD	4	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid	Drop calorimetry	1
POMD	4	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid		Liquid Gas	Closed cell (Static) method	24
POMD	4	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Large sample (1 g) DSC	17
POMD	4	Molar heat capacity at constant pressure, J/K/mol ; Ideal gas	Temperature, K; Ideal gas	Pressure, kPa; Ideal gas	Ideal gas	Statistical thermodynamic calculations	14
POMD	4	Molar entropy, J/K/mol ; Ideal gas	Temperature, K; Ideal gas Pressure, kPa; Ideal gas		Ideal gas	Statistical thermodynamic calculations	1

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermodynamic study of selected monoterpenes

Stejfa, V.[Vojtech], Fulem, M.[Michal], Ruzicka, K.[Kvetoslav], Cervinka, C.[Ctirad], Rocha, M. A. A.[Marisa A.A.], Santos, L. M. N. B. F.[Luis M. N. B. F.], Schroder, B.[Bernd]

ABSTRACT