Measurement and Prediction of Excess Properties of Binary Mixtures Methyl Decanoate + an Even-Numbered n-Alkane (C₆–C₁₆) at 298.15 K

Abstract

The molar excess volumes v E of the three binary mixtures methyl decanoate + n-alkane (n-dodecane, n-tetradecane, and n-hexadecane) were measured at temperature T = 298.15 K and atmospheric pressure using a vibrating tube densitometer. Furthermore, the molar excess enthalpies h E of the six binary mixtures methyl decanoate + n-alkane (n-hexane, n-octane, n-decane, n-dodecane, n-tetradecane, and n-hexadecane) were measured at the same ambient conditions using a Calvet microcalorimeter. Both excess properties showed an increase with the increasing chain length of the n-alkane. Two equations of state, that is, a heterosegmental approach of Perturbed Chain Statistical Associating Fluid Theory (PC-SAFT) and SAFT-γ Mie, were applied to predict the excess properties of the respective binary mixtures. Very satisfying agreement between the experimental data and modeling results was obtained for both equations of state.

Expanding the Applications of the SAFT-γ Mie Group-Contribution Equation of State: Prediction of Thermodynamic Properties and Phase Behavior of Mixtures

“…A heteronuclear model is implemented in SAFT-γ Mie, and a Mie (generalized Lennard-Jones) potential of variable repulsive and attractive ranges is used to represent the segment–segment group interactions. As evidenced by the growing number of published works − in which SAFT-γ Mie has been employed, the use of the approach is becoming widespread, not only in the traditional sense of GC modeling, but also as a basis for the development of coarse-grained force fields that are finding application in molecular simulations. − ,,,,,,,− ,,, …”

“…Watson et al used SAFT-γ Mie in the design of crystallization solvents. Esters, in the form of pure species and binary mixtures, were successfully modeled by Haarman et al using SAFT-γ Mie (as well as PC-SAFT , ); in related work, binary mixtures of the fatty acid methyl decanoate with linear alkanes have also been studied . Bui et al used SAFT-γ Mie to describe the thermodynamics and fluid-phase equilibria for chemisorption of carbon dioxide in amine solvents, within process modeling of pilot-scale amine-based CO 2 capture plants.…”

“…Esters, in the form of pure species and binary mixtures, were successfully modeled by Haarman et al 120 using SAFT-γ Mie (as well as PC-SAFT 10,11 ); in related work, binary mixtures of the fatty acid methyl decanoate with linear alkanes have also been studied. 119 Bui et al 109 used SAFT-γ Mie to describe the thermodynamics and fluid-phase equilibria for chemisorption of carbon dioxide in amine solvents, within process modeling of pilot-scale amine-based CO 2 capture plants. Aqueous mixtures of CAGE (choline and geranate), classed as both an ionic liquid and deep eutectic solvent, 131−133 have been studied by Di Lecce et al 124 To support the increasing interest in SAFT-γ Mie, there is a pressing need for the expansion of the SAFT-γ Mie group database.…”