Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

ABSTRACT

This paper reports the values of the standard (p = 0.1 MPa) molar enthalpy of formation in the gas phase, at T = 298.15 K, for 3-hydroxypropanenitrile derived from the respective enthalpy of combustion in oxygen, measured by static bomb combustion calorimetry and the standard molar enthalpy of vaporization, at T = 298.15 K, determined using the transference (transpiration) method in a saturated N2 stream, the value of the gas-phase enthalpy of formation being DfH mogP 1/4 o91:2 1:4P kJ mol 1. Furthermore, we have performed high-level ab initio molecular orbital calculations at the G3 level. Four different conformations corresponding to local minima of the potential energy surface have been found for 3-hydroxypropanenitrile. The optimised molecular and electronic structure of the most stable conformer of 3-hydroxypropanenitrile shows a gauche arrangement with a weak intramolecular hydrogen bond from OH hydrogen to the p-bond charge cloud of the nitrile group. The calculated values for the enthalpy of formation of the most stable conformer using atomization and isodesmic bond separation reactions, 94.7 and 95.0 kJ Ae mol 1, respectively, are in very good agreement with the experimental value.