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Soret coefficients and mass diffusion coefficients of three states of the n-pentane–n-decane mixture have been measured by thermal diffusion forced Rayleigh scattering (TDFRS) and are compared with molecular dynamics simulations values. Both equilibrium (EMD), synthetic (S-NEMD), and boundary driven (BD-NEMD) nonequilibrium techniques have been applied to compute the phenomenological and the transport coefficients relevant to the Soret effect. It is found that statistical error on cross-coefficients using equilibrium and dynamical S-NEMD is too high to enable any comparison with experiments, whereas stationary S-NEMD and BD-NEMD methods have statistical error less than ≈35%. S-NEMD simulations have been carried out in the center-of-mass reference frame and the resulting transport coefficients transformed to the center-of-volume frame of reference. The mass diffusion coefficients are sensibly affected by this transformation and show the same weight fraction dependence as the experimental value, although a difference of roughly a factor of 1.4 is found. The Soret coefficients are, as expected, unaffected by the frame of reference transformation and a good agreement between experiment and simulations is found.

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Experimental data are reported at 298.15 K of excess molar volumes V E and excess molar enthalpies H E for two ternary mixtures of 1-butanol + (butyl vinyl ether or isobutyl vinyl ether) + heptane. The results are explained in terms of the influence of the n-alkane on cross-association between an alkanol and an ether. A vibrating-tube densitometer was used to determine V E . H E was measured using a quasi-isothermal flow calorimeter. The experimental results are used to test the applicability of the ERAS model for describing thermodynamic excess properties of ternary mixtures containing an alkanol, an ether, and an alkane.