Phenolic compounds separation of low temperature coal tar (LTCT) is important for its effective utilization. Based on the COSMO-RS model

with m-cresol and cumene as model compounds

ionic liquids were used as extractants for the separation of the oil and phenol system. A s-profile database including 27 anions and 48 cations were established by Turbomole

screening the 1296 ionic liquids by COSMOtherm

the influences of cations and anions on the separation of the m-cresol and cumene were investigated and some of them were verified by liquid-liquid equilibrium (LLE) data of ternary system

which indicated that the selection method of ionic liquid solvents was effective. The results show that the influences of the anions on the separation were more than those of the cations

some ionic liquids were effective on separation

which contained Cl- or CH3COO- in anions

because of the stronger hydrogen bond interaction between these ILs and m-cresol. The increase of length of alkyl chain and the number of side chains could improve the separation effect of ionic liquid to m-cresol. The liquid-liquid equilibrium data of ternary system of bmimOAc-m-cresol-cumene

bmimCl-m-cresol-cumene

emimOAc-m-cresol-cumene and TPAC-m-cresol-cumene by experiment show that the four kinds of ionic liquids had greater distribution coefficient and selectivity for m-cresol

and the order of extraction separation effect was:emimOAc>bmimOAc> TPAC>bmimCl

which is consistent with the results obtained by COSMO-RS simulation screening

indicating that the screening has high accuracy.