Experimental and theoretical thermochemistry of β-tetralone

The standard (p^{{ring operator}} = 0.1 MPa) molar enthalpy of formation β-tetralone 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 used to derive the standard molar enthalpy of formation of the compound in the gaseous phase, at T = 298.15 K, -(75.2 ± 2.5) kJ · mol^-1. Additionally, high-level density functional theory calculations using the B3LYP hybrid exchange-correlation energy function with extended basis sets and more accurate correlated computational techniques of the MCCM/3 suite have been performed.