In this work, low-transition temperature mixtures (LTTMs)
are used
for the first time in the separation of isobutanol (IBA) and isobutyl
acetate (IBAC) by extraction, and the relationship between weak interactions
and phase equilibrium behavior is systematically investigated. LTTMs
are screened using the conductor-like screening model segment activity
coefficient (COSMO-SAC), with ethylene glycol as the hydrogen bond
donor (HBD) and benzyltrimethylammonium chloride, choline chloride,
and tetramethylammonium chloride as the hydrogen bond acceptor (HBA).
The effectiveness of the screened LTTMs is further demonstrated through
liquid–liquid equilibrium (LLE) experiments, and the NRTL model
is chosen to correlate the experimental data for process design. Finally,
quantum chemical calculations provide insights into the effect of
the structure of LTTMs on the LLE of the IBA/IBAC system, and the
results show that the extraction properties are mainly dependent on
the type of HBAs and increase with the enhanced electron-donating
ability of the moiety.