Vapor−Liquid Equilibrium Studies for Systems Containing n-Butylisocyanate at Temperatures between 323.15 K and 371.15 K

Abstract

Vapor-liquid equilibria for the binary systems n-butylisocyanate (1-isocynato-butane) + n-butanol, n-nonane + n-butanol, n-nonane + n-butylisocyanate, and N-butylcarbamicacidbutylester (urethane) + n-nonane and for the ternary systems N-butylcarbamicacidbutylester + n-butanol + n-nonane and n-butylisocyanate + n-butanol + N-butylcarbamicacidbutylester have been studied at (323.15, 338.15, 353.15, and 371.15) K. The measurements have been performed using a specially designed reactor and attenuated total reflection Fourier transform infrared based spectroscopic technique. The vapor pressure and the composition of the liquid phase have been measured simultaneously. The experimental results have been correlated using UNIQUAC and NRTL models, and the binary interaction parameters have been determined. By use of the binary interaction parameters, the VLE of ternary systems is predicted.

Molecular Simulations of Vapor–Liquid Equilibrium of Isocyanates

“…Since GAFF-IC was developed for BIC as well, we employed both TraPPE and GAFF-IC for the simulation of its phase behavior. A simulated vapor–liquid coexistence curve is shown in Figure a in comparison with the literature value of liquid density and experimental vapor densities (from ref , estimated based on the measured vapor pressure assuming ideal gas). Both TraPPE and GAFF-IC slightly overestimated the liquid density of BIC (Table ) and underestimated its enthalpy of vaporization.…”

“…VLE of BIC: (a) vapor–liquid coexistence curves based on TraPPE and GAFF-IC force fields (markers) along with the fit (dashed lines) and the literature data for liquid density (ref ) calculated based on a group contribution method, (b) vapor-phase density in the logarithmic scale, and (c) corresponding Clausius–Clapeyron plot with the Antoine equation fit of the simulation based on the TraPPE force field for the temperature regions above the normal boiling point (dash-dotted line) along with the experimental data (dashed line with markers) from ref .…”

“…In this work, we modeled the phase behavior of the pure isocyanates extending the TraPPE force field by parameterizing it on MIC liquid density and enthalpy of vaporization and liquid density of ethyl isocyanate (EIC). With the developed force field, we used MD and Monte Carlo simulations to calculate vapor–liquid coexistence curves for the pure MIC, EIC, and BIC and verified the predictions by comparison with experimental data for vapor pressure and normal boiling points of MIC, EIC, and BIC . Additionally, we performed similar calculations based on the GAFF-IC force field .…”

“…With the developed force field, we used MD and Monte Carlo simulations to calculate vapor−liquid coexistence curves for the pure MIC, EIC, and BIC and verified the predictions by comparison with experimental data for vapor pressure and normal boiling points of MIC, 20 EIC, 21 and BIC. 22 Additionally, we performed similar calculations based on the GAFF-IC force field. 17 We then extended the developed TraPPE-based force field for the description of propyl isocyanate (PIC) and larger isocyanates: pentyl isocyanate (PenIC), hexyl isocyanate (HIC), and hexamethylene diisocyanate (HDI) (Figure 1).…”

Isothermal Vapor–Liquid Equilibrium Measurements for the Pentan-2-one + Propan-1-ol/Butan-1-ol System within 342–363 K

“…To improve the literature on these systems, isothermal P−x−y phase equilibria data have been measured for the pentan-2-one + propan-1-ol system at 342. 34,352.05, and 361.65 K and for the pentan-2-one + butan-1-ol system at 342.95, 352.65, and 362.55 K using a dynamic apparatus designed by Raal and Muḧlbauer. 5 Temperatures were selected to be within the range considered in the common industrial processes for these separations as they form part of light naptha.…”