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

Abstract

The isobaric vapor liquid equilibria of the binary 1 propanol þ water, 2 propanol þ water, and 2 methyl 2 propanol (tert butanol) þ 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 þ water þ 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 ¼ methyl, ethyl, propyl, butyl, pentyl, hexyl, heptyl, octyl, nonyl, and decyl was evaluated. Further, the effect of 4 (2 hydroxyethyl)piperazine 1 (2 hydroxypropane sul fonic 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.