Thermodynamics and the hydrodeoxygenation of 2,3-benzofuran.

摘要

Ideal-gas thermodynamic properties for 2,3-benzofuran and 4,5-dihydro-2,3-benzofuran based on accurate calorimetric measurements were determined. Critical-temperature/density measurements obtained using a differential scanning calorimeter (DSC) are reported for 2,3- benzofuran. A critical pressure and acentric factor are derived for 2,3-benzofuran. Group-additivity estimation methods are employed to estimate the Gibbs energies of formation for the reactants, intermediates, and products in a reaction scheme for the hydroxygenation (HDO) of 2,3-benzofuran. Thermodynamic equilibria calculations on the 2,3-benzofuran/4,5-dihydro-2,3- benzofuran/hydrogen system are compared to literature kinetic studies. The interplay between thermodynamics and kinetics in the HDO of 2,3-benzofuran is discussed. 54 refs., 11 figs., 20 tabs.