Abstract
m-Cresol is an important chemical material, which is mainly derived from low-temperature coal tar. In this work, for separating m-cresol from coal tar model oil, two propylamine-based ionic liquids (ILs) propylamine formate ([PA][FA]) and propylamine acetate ([PA][Ac]) were selected as extractants. The selected ILs were synthesized and characterized by Fourier transform infrared (FT-IR) and 1H nuclear magnetic resonance (NMR) spectroscopy. The effects of temperature, mass ratio of IL to model oil, and separation time on the separation efficiency of m-cresol were explored. The separation efficiency (SE) and distribution coefficient (D) were calculated from the experimental data to assess the separation performance of [PA][FA] and [PA][Ac]. The results showed that propylamine formate was a promising extractant with the separation efficiency of 97.8% and distribution coefficient of 27.59 at 298.15 K and mIL/moil = 0.2. In the meantime, molecular dynamics (MD) simulations were employed to comprehend the interaction mechanism, from which the noncovalent interaction energy (IE), radial distribution function (RDF), spatial distribution function (SDF), and averaged noncovalent interaction (aNCI) were calculated. The results showed that both cation and anion formed hydrogen bonds with m-cresol and the anions played a leading role with electrostatic interaction energy in separating m-cresol. In addition, the regeneration and reuse of the ionic liquids were explored.
Highlights
Phenolic compounds are valuable chemical resources with a mass fraction between 20 and 30% in low-temperature coal tar (LTCT),[1−4] among which m-cresol is an important component that can be extensively used to produce organic chemicals.[5,6]it is of significance to separate m-cresol from LTCT for further applications
It is of significance to separate m-cresol from LTCT
The results showed that the electrostatic interaction energy played a leading role in separating m-cresol from model oil and [PA][FA] interacted more strongly with m-cresol
Summary
Phenolic compounds are valuable chemical resources with a mass fraction between 20 and 30% in low-temperature coal tar (LTCT),[1−4] among which m-cresol is an important component that can be extensively used to produce organic chemicals.[5,6]it is of significance to separate m-cresol from LTCT for further applications. In industrial applications, a large amount of corrosive aqueous solutions H2SO4 aqueous compounds from solutions) LTCT,[7−9] are used to which leads recover phenolic to environmental problems because of the phenolic wastewater.[10,11] it is important and necessary to separate m-cresol from LTCT using a highly efficient and environmentally benign method. New solvents such as ionic liquids (ILs)[12−15] have been widely applied as highly efficient and green extractants in the separation field.[16−20] Especially, various ILs have been used to separate phenolic compounds from LTCT. Hou et al.[21] used four imidazolium-based ionic liquids to separate phenol from model oil, and 1-butyl-3-methylimidazolium chloride ([BMIM]Cl) displayed the highest extraction efficiency. Ji et al.[11] designed several tetraethylammonium amino acid (TAAA)
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