Double distilled water

For the optimization
of the surrogates in view of extractive performance,
experimental tie line data for the ternary system 1-Propanol–water–reformate
was collected. This data was then used as an input for the algorithm.
1-Propanol (≥99.5%) and double-distilled water (conductivity
≤ 0.02 μS/cm) were obtained from Carl Roth GmbH. Reformate
was provided by OMV Downstream GmbH. The reformate properties are
listed in Table 1.
The ASTM D86 and true boiling point (TBP) distillation curves of reformate
are shown in Figure 1.
In order to generate experimental tie lines, a
certain amount of
1-Propanol was added to a mixture of water and reformate (50:50 wt
%) in a tempered 200 mL separation funnel at 23 °C. The mixture
was agitated in a mechanical shaking rack at 200 rpm for 2 h. The
extract and raffinate phases were separated after overnight settling.
The 1-Propanol content in both phases and the reformate content in
the raffinate phase were analyzed by gas chromatography (Agilent 6890N)
with a flame ionization detector. Details concerning the gas chromatography
method can be found in the Supporting Information. The water content in the extract phase was determined by Karl Fischer
titration (SI Analytics TITRONIC 500). The reformate content in the
extract and the water content in the raffinate were calculated via
mass balances.

Graphite grade 3061 was purchased from Asbury carbon mills (Asbury, NJ, USA). Potassium permanganate, sulfuric acid, hydrogen peroxide, sodium azide and hydrogen chloride solution were purchased from Sigma Aldrich^® (St. Louis, MO, USA) and double distilled water from Carl Roth^® (Karlsruhe, Germany). A Sigma 4K15 centrifuge was used with 200 mL plastic beakers. Transmission FTIR spectra were recorded on a Bruker Tensor27 (Bruker, Billerica, MA, USA) and ZnSe-windows had been used. TGA-MS was performed on a Netzsch Skimmer STA 409 CD coupled with mass spectroscopy (NETZSCH-Gruppe, Selb, Germany). Raman spectra were recorded with the confocal Raman spectrometer LabRAM Aramis (Horiba, Kyoto-Shi, Japan) equipped with a second harmonic 532 nm Nd-YAG laser for excitation. The acquisition was set to 0.2 s. The absorbance of our samples was recorded using quartz cuvettes and a Lambda 1050 (Perking-Elmer, Waltham, MA, USA) in the wavelength from 200 to 600 nm.