Structural and Thermophysical Characteristics of Liquid Furfural at 298 K under Atmospheric Pressure

An all-atom model of the furfural molecule is proposed. The model is a system of two formally independent configurationally rigid fragments linked by a single covalent bond with a limited range of deformations. Using this model, structural and thermophysical characteristics (density, heat of evaporation, specific isobaric heat capacity, coefficients of isothermal compressibility and volumetric thermal expansion, dielectric constant) of liquid furfural at 298 K under atmospheric pressure are calculated by the Monte Carlo method. It is established that the fraction of trans-conformers at 298 K is 84.5% in the gas phase and as low as 32.3% in the liquid phase. The analysis of instantaneous and vibrationally averaged structures of the simulated system shows that the fraction of molecules participating in the formation of stack-type associates is 15-16%.