Temperature Dependency:

The figures below show the excess free energies (GE), the binary vapour-liquid composition diagram and the activity coefficients of the system 3-hexyne (1) - n-octane (2) at three different temperatures between T=-10°C and T=+60°C. For all goal properties correspondence between experiment and COSMOtherm calculations is very good, qualitatively as well as quantitatively.

All experimental data:

G. Boukais-Belaribi, B. F. Belaribi, A. Ait-Kaci and J. Jose, Fluid Phase Equilibria 167 (2000) 83-97.

COSMOtherm calculations were done using Turbomole BP-TZVP-COSMO with the standard parametrization for this method/basis set combination.