Journal of Chemical Thermodynamics, Vol.125, 257-270, 2018
Thermodynamic properties of 2-methylindole: Experimental and computational results for gas-phase entropy and enthalpy of formation
Measurements leading to the calculation of thermodynamic properties in the ideal-gas state for 2-methylindole (Chemical Abstracts registry number [95-20-5]) are reported. Experimental methods were adiabatic heat-capacity calorimetry, differential scanning calorimetry (d.s.c.), comparative ebulliometry, inclined-piston manometry, and oxygen bomb calorimetry. The critical temperature of 2-methylindole was determined experimentally with d.s.c. Molar thermodynamic functions for the condensed and ideal-gas states were derived from the experimental results. Statistical calculations were performed based on molecular geometry optimization and vibrational frequencies using B3LYP hybrid density functional theory with the def2-TZVPPD basis set. Excellent accord between computed and experimentally-derived ideal-gas entropies is shown. The enthalpy of formation for 2-methylindole in the gas phase was computed with an atomization-based protocol described recently, and excellent agreement with the experimental values is seen. The experimental literature for enthalpies of formation in the gas phase for 1- and 2-ring pyrrollic compounds is reviewed, and comparisons with computed values further support the findings here. All experimental results are compared with property values reported in the literature, where possible. (C) 2018 Elsevier Ltd.
Keywords:Computational chemistry;Critical temperature;Enthalpy of formation;Entropy;Heat capacity;Ideal-gas properties;2-Methylindole;Vapor pressure