Manuel Ledo, J.; Flores, Henoc; Ramos, Fernando; Freitas, Vera L. S.; Ribeiro da Silva, Maria D. M. C. published the artcile< MatThermochemical study to assess the energetical and structural effects of nitro substituents in methyl benzoate isomers>, Formula: C7H7NO2, the main research area is methyl nitrobenzoate nitro substituent effect thermochem property.
Combined exptl. and computational studies were performed aiming the anal. of energetic properties vs structural characteristics of three Me nitrobenzoate isomers (Me 2-nitrobenzoate, M2NB, Me 3-nitrobenzoate, M3NB, Me 4-nitrobenzoate, M4NB). The exptl. studies include the determination of the enthalpy of formation in the condensed state (crystal and liquid) of the compounds by static combustion, and the determination of enthalpies of phase transition, using Differential Scanning Calorimetry, high temperature Calvet microcalorimetry and the Knudsen effusion method. These data were combined to derive the enthalpy of formation of the Me nitrobenzoate isomers in the gaseous phase, at T = 298.15 K. At the computational level, the gas-phase enthalpy of formation of the Me nitrobenzoate isomers were estimated using theor. approaches, resorting to the G3(MP2)//B3LYP composite method and to appropriate hypothetical gas-phase reactions. The enthalpies of formation obtained exptl. and computationally will be discussed and the energetic-structural synergies for the three Me nitrobenzoate, along with other analogous isomers, will be also analyzed.
Journal of Chemical Thermodynamics published new progress about Combustion. 93-60-7 belongs to class pyridine-derivatives, and the molecular formula is C7H7NO2, Formula: C7H7NO2.