Abstract
This work reports the results of quantum-mechanical first-principles calculations of ideal gas thermodynamic properties of small organic molecules. Subsequently, the calculated heat capacity and entropy of individual molecules are used to evaluate chemical equilibrium constants for several reaction processes that are involved in the amine synthesis. The results are then compared with the results obtained from the tabulated data reported in literature (Pedley et al., 1977; DIPPR Project 801, 1991).
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