Investigation of molecular interaction, performance of green solvent in esterification of ethanol and acetic acid at 298.15 K and at 1 atm

Table S1: The density correlation parameters a, b, c and σ for all the studied systems.

Table S2: All the Binary system used in this study, molecular formula, Miscibility, Hetero atoms. Functional groups and its numbers.

Table S3: Chemical structure and sigma surface with possible specific and/or non-specific interactions during mixing at molecular level.

Table S4: Excess molar volume of ethanol (1) +acetic acid (2), Ethanol (1) + [EMIM][HSO₄] (2), Ethanol (1) + DES-1(AA), Ethanol (1) + DES-2(Gly) and Ethyl Acetate (1) + Acetic Acid (2) over the entire mole fractions and at different temperatures.

Table S5: The partial molar volume (cm³/mol),excess partial molar volume (cm³/mol) and apparent molar volume (cm³/mol) of individual compounds at different temperatures and 1 atm.

Table S6: Isobaric expansivity for the studied binary mixtures over the whole composition range from temperature 293.15 K to 343.15 K and atmospheric pressure.

Table S7: Excess Isobaric expansivity for the studied binary mixtures over the whole composition range from temperature 293.15 K to 343.15 K and atmospheric pressure.

Table S8. Comparison of sigma profile of all the studied chemical species by MATLAB Code, COSMOThermX and Free Tool (COSMO-SAC).

Table S9: Reaction feed specification that has been carried out in thhis work at 298.15 K and 1 atm.

Figure S1: Experimental densities of Ethanol + Acetic Acid as a function of temperature. The line corresponds to the fit of the data by Equation 1 reported in Table 1.

Figure S2: Experimental densities of Ethanol + n- Ethyl Acetate as a function of temperature. The line corresponds to the fit of the data by Equation 1 reported in Table 1.

Figure S3: Experimental densities of Ethanol + Water as a function of temperature. The line corresponds to the fit of the data by Equation 1 reported in Table 1.

Figure S4: Experimental densities of Ethanol + [EMIM][HSO₄] as a function of temperature. The line corresponds to the fit of the data by Equation 1 reported in Table 1.

Figure S5: Experimental densities of Ethanol + [EMIM][EtSO₄] as a function of temperature. The line corresponds to the fit of the data by Equation 1 reported in Table 1.

Figure S6: Experimental densities of Ethanol + [ChCl][AA] as a function of temperature. The line corresponds to the fit of the data by Equation 1 reported in Table 1.

Figure S7: Experimental densities of Ethanol + [ChCl][Gly] as a function of temperature. The line corresponds to the fit of the data by Equation 1 reported in Table 1.

Figure S8: Experimental densities of Ethyl Acetate + Acetic Acid as a function of temperature. The line corresponds to the fit of the data by Equation 1 reported in Table 1.

Figure S9: Sigma profile of organic solvents.

Figure S10: Sigma profile of ionic liquids and deep eutectic solvents.

Figure S11: Sigma profile of ethyl acetate, ionic liquids and deep eutectic solvents.

Figure S12: Sigma Profile of [HAc].

Figure S13: Sigma Profile of [EtAc].

Figure S14: Sigma Profile of [EtOH].

Figure S15: Sigma Profile of [EMIM].

Figure S16: Sigma Profile of [EtSO₄].

Figure S17: Sigma Profile of [HSO₄].

Figure S18: Sigma Profile of [EMIM][EtSO₄].

Figure S19: Sigma Profile of [EMIM][HSO₄].

Figure S20: Sigma Profile of [ChCl].

Figure S21: Sigma Profile of [Gly].

Figure S22: Sigma Profile of [ChCl][HAc].

Figure S23: Sigma Profile of [ChCl][Gly].

Figure S24: Sigma potential of organic solvents.

Figure S25: Sigma potential of ionic liquids and deep eutectic solvents.

Figure S26: Sigma potential of ethyl sulphate, Ionic Liquids and deep eutectic solvents.

Figure S27: FTIR spectra of pure n-EtAc.

Figure S28: FTIR spectra of n-EtAc using [EMIM][HSO₄] at 7:3 ratio.

Figure S29: FTIR spectra of n-EtAc using [EMIM][HSO₄] at 7:4 ratio.

Figure S30: U V Spectra of pure ethyl acetate.

Figure S31: UV Spectra of synthesized ethyl acetate using [EMIM][HSO₄] at 7:3 reactant Ratio.

Figure S32: UV Spectra of synthesized ethyl acetate using [EMIM][HSO₄] at 7:4 reactant ratio.

Figure S33: GC-FID spectra of pure ethyl acetate.

Figure S34: GC-FID spectra of synthesized ethyl acetate using [EMIM][HSO₄] at 7:3 reactant ratio.

Figure S35: GC-FID spectra of synthesized ethyl acetate using [EMIM][HSO₄] at 7:4 reactant ratio