Designing new mass-separating agents based on piperazine-containing good’s buffers for separation of propanols and water azeotropic mixtures using COSMO-RS method

• Isobaric-(vapor + liquid) equilibrium (VLE) data were predicted with COSMO-RS.
• Binary mixtures contain 1-propanol, 1-propanol, or tert-butanol + water.
• Piperazine–based compounds were tested as entrainers to separate propanol-water.
• VLE data of alcohol + water + piperazine–based compound were predicted.

The isobaric vapor-liquid equilibria of the binary 1-propanol + water, 2-propanol + water, and 2-methyl-2-propanol (tert-butanol) + water systems were predicted using the conductor-like screening model for realistic solvation (COSMO-RS) method. The phase behavior of the 1-propanol/2-propanol/tert-butanol + water + piperazine-based Good’s buffer systems were predicted. The effect of piperazine-containing Good’s buffers, 2-[4-(2-hydroxyethyl)piperazin-1-yl]alkanesulfonic acid, as mass-separating agents on the separation of proponals from water were discussed. The influence of alkyl chain length between the zwitterion end groups, R = methyl, ethyl, propyl, butyl, pentyl, hexyl, heptyl, octyl, nonyl, and decyl was evaluated. Further, the effect of 4-(2-hydroxyethyl)piperazine-1-(2-hydroxypropane sulfonic acid) was also evaluated. Piperazine-based Good’s buffers are expected to be effective mass-separating agents to have practical application in the separation of propanol from water.

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