2011/10/20 by Vladimir N. Emel′yanenko, Vladimir N. Emel’yanenko, Sergey P. Verevkin +4 · 3 citations
Chemistry · Engineering · Materials Science · #Chemical Thermodynamics and Molecular Structure #Phase Equilibria and Thermodynamics #Thermal and Kinetic Analysis
paper · doi:10.1021/je200683f
Formamide is one of the key compounds in organic chemistry. Surprisingly, the experimental thermochemical data for this compound are scarce. In this work, the standard molar enthalpy of formation in the gaseous state of formamide Δ f H m °(g, 298.15 K) = (−188.6 ± 0.4) kJ·mol –1 has been derived from enthalpy of formation Δ f H m °(l, 298.15 K) = (−571.4 ± 0.3) kJ·mol –1 (measured calorimetrically) and the molar enthalpy of vaporization Δ 1 g H m = (62.2 ± 0.3) kJ·mol –1 obtained from the vapor pressure measurements. To verify the experimental data, first-principles calculations have been performed using density functional theory (DFT), MPn, W1U, CBS-n, and Gn methods.