Experimental and computational thermochemistry of 6,7-dihydro-4(5H)-benzofuranone

The standard (p = 0.1 MPa) molar enthalpy of formation of 6,7-dihydro-4(5H)-benzofuranone was measured, at T = 298.15 K, by static bomb calorimetry and the standard molar enthalpy of vaporization, at T = 298.15 K, was obtained using Calvet microcalorimetry. These values were combined together to derive the standard molar enthalpy of formation of the title compound in gaseous phase, at T = 298.15 K, −(226.0 ± 2.8) kJ · mol−1.Figure optionsDownload as PowerPoint slideAdditionally, density functional theoretical calculations using the B3LYP hybrid exchange-correlation energy functional with extended basis sets and also other higher-level ab initio quantum calculations have been performed.

► Standard molar enthalpy of formation of 6,7-dihydro-4(5H)-benzofuranone was obtain.
► Computational estimative of the standard molar enthalpy of formation.
► Computational and experimental values agree.
► Estimates of the standard molar enthalpy of formation of the isomers were obtain.