ABSTRACT

The heat capacity of levoglucosan was measured over the temperature range (5 to 370) K by adiabatic calorimetry. The temperatures and enthalpies of a solid-phase transition and fusion for the compound were found by DSC. The obtained results allowed us to calculate thermodynamic properties of crystalline levoglucosan in the temperature range (0 to 384) K. The enthalpy of sublimation for the low-temperature crystal phase was found from the temperature-dependent saturated vapor pressures determined by the Knudsen effusion method. The thermodynamic properties of gaseous levoglucosan were calculated by methods of statistical thermodynamics using the molecular parameters from quantum chemical calculations. The enthalpy of formation of the crystalline compound was found from the experiments in a combustion calorimeter. The gas-phase enthalpy of formation was also obtained at the G4 level of theory. The thermodynamic analysis of equilibria of levoglucosan formation from cellulose, starch, and glucose was conducted.

Compounds

#	Formula	Name
1	CO2	carbon dioxide
2	H2O	water
3	O2	oxygen
4	C6H10O5	1,6-anhydro-.beta.-D-glucopyranose

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	4	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1			Crystal 1 Liquid Air at 1 atmosphere	DSC	1
POMD	4	Triple point temperature, K ; Crystal 2			Crystal 2 Crystal 1 Air at 1 atmosphere	DTA:corrimp	1
POMD	4	Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2			Crystal 2 Crystal 1 Air at 1 atmosphere	DSC	1
POMD	4	Triple point temperature, K ; Crystal 1			Crystal 1 Liquid Air at 1 atmosphere	DTA:corrimp	1
POMD	4	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	45
POMD	4	Molar entropy, J/K/mol ; Crystal 2	Temperature, K; Crystal 2	Pressure, kPa; Crystal 2	Crystal 2	Small (less than 1 g) adiabatic calorimetry	45
POMD	4	Molar entropy, J/K/mol ; Crystal 1	Temperature, K; Crystal 1 Pressure, kPa; Crystal 1		Crystal 1	Small (less than 1 g) adiabatic calorimetry	1
POMD	4	Molar enthalpy function {Hm(T)-Hm(0)}/T, J/K/mol ; Crystal 2	Temperature, K; Crystal 2	Pressure, kPa; Crystal 2	Crystal 2	Small (less than 1 g) adiabatic calorimetry	45
POMD	4	Molar enthalpy function {Hm(T)-Hm(0)}/T, J/K/mol ; Crystal 1	Temperature, K; Crystal 1 Pressure, kPa; Crystal 1		Crystal 1	Small (less than 1 g) adiabatic calorimetry	1
POMD	4	Vapor or sublimation pressure, kPa ; Crystal 2	Temperature, K; Crystal 2		Crystal 2 Gas	Calculated from knudsen effusion weight loss	17
POMD	4	Molar heat capacity at saturation pressure, J/K/mol ; Crystal 2	Temperature, K; Crystal 2		Crystal 2 Gas	Small (less than 1 g) adiabatic calorimetry	277
RXND	4 1 2 3	Specific internal energy of reaction at constant volume, J/g				Static bomb calorimetry	1

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Experimental and theoretical study of thermodynamic properties of levoglucosan

Kabo, G. J.[Gennady J.], Paulechka, Y. U.[Yauheni U.], Voitkevich, O. V.[Olga V.], Blokhin, A. V.[Andrey V.], Stepurko, E. N.[Elena N.], Kohut, S. V.[Sviataslau V.], Voznyi, Y. V.[Yakov V.]

ABSTRACT