ABSTRACT

In this work, a thermodynamic study of four important industrial solvents, ethylene carbonate (CAS RN: 96-49-1), propylene carbonate (CAS RN: 108-32-7), .gamma.-valerolactone (CAS RN: 108- 29-2), and .gamma.-butyrolactone (CAS RN: 96-48-0) is presented. The vapor pressure measurements were performed by static method using two apparatuses in a combined temperature interval (238 to 363) K. Heat capacities of condensed phases were measured by Tian Calvet calorimetry in the temperature interval (262 to 358) K. The phase behavior of ethylene carbonate and a- valerolactone was investigated by heat-flux DSC from 183 K to 303 K and 328 K, respectively. The thermodynamic properties in the ideal gaseous state were calculated using the methods of statistical thermodynamics based on calculated fundamental vibrational frequencies and molecular structure data. Calculated ideal-gas heat capacities and experimental data on vapor pressures, condensed phase heat capacities, and vaporization enthalpies were treated simultaneously to obtain a consistent thermodynamic description.

Compounds

#	Formula	Name
1	C3H4O3	ethylene carbonate
2	C4H6O3	4-methyl-1,3-dioxolan-2-one
3	C5H8O2	.gamma.-valerolactone

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			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	1	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Air at 1 atmosphere	DSC	1
POMD	1	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal		Crystal Gas	Closed cell (Static) method	30
POMD	1	Vapor or sublimation pressure, kPa ; Metastable liquid	Temperature, K; Metastable liquid		Metastable liquid Gas	Closed cell (Static) method	54
POMD	1	Molar heat capacity at constant pressure, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Extra sensitive DSC	18
POMD	1	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Extra sensitive DSC	9
POMD	2	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid		Liquid Gas	Closed cell (Static) method	70
POMD	2	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Extra sensitive DSC	21
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 ; Liquid	Temperature, K; Liquid		Liquid Gas	Closed cell (Static) method	48
POMD	3	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Extra sensitive DSC	20

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

Vapor Pressures and Thermophysical Properties of Ethylene Carbonate, Propylene Carbonate, -Valerolactone, and -Butyrolactone

Pokorny, Vaclav, Stejfa, Vojtech, Fulem, Michal, Cervinka, Ctirad, Ruzicka, Kvetoslav

ABSTRACT