Experimental and theoretical study of thermodynamic properties of levoglucosan

•Heat capacity and parameters of phase transitions of levoglucosan were determined.•Temperature-dependent vapor pressures were measured by the Knudsen method.•Enthalpies of formation were determined by combustion calorimetry.•Ideal-gas thermodynamic properties were calculated using spectroscopic dat...

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Bibliographic Details
Published in:The Journal of chemical thermodynamics 2015-06, Vol.85, p.101-110
Main Authors: Kabo, Gennady J., Paulechka, Yauheni U., Voitkevich, Olga V., Blokhin, Andrey V., Stepurko, Elena N., Kohut, Sviataslau V., Voznyi, Yakov V.
Format: Article
Language:English
Subjects:
Calorimetry
Combustion
Crystal structure
Enthalpy
Enthalpy of formation
Formations
Heat capacity
Levoglucosan
Mathematical analysis
Saturated vapor pressure
Statistical thermodynamics
Thermodynamic properties
Thermodynamics
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Summary:•Heat capacity and parameters of phase transitions of levoglucosan were determined.•Temperature-dependent vapor pressures were measured by the Knudsen method.•Enthalpies of formation were determined by combustion calorimetry.•Ideal-gas thermodynamic properties were calculated using spectroscopic data.•Thermodynamic equilibria of levoglucosan synthesis were considered. 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.
ISSN:0021-9614
1096-3626
DOI:10.1016/j.jct.2015.01.005