New Group Interaction Parameters of the UNIFAC model: Aromatic
carboxylic acid isomers Binaries.
Abstract
With the available solid-liquid equilibrium (SLE) data of six aromatic
carboxylic acids (aromatic dicarboxylic acid isomers (terephthalic acid
(TPA), isophthalic acid (IPA), phthalic acid (PA)) and methyl benzoic
acid isomers (m-toluic acid (m-TA), o-toluic acid (o-TA), p-TA)) in HOAc
+ H2O solvent mixtures, the relationship between the molecular structure
of above aromatic carboxylic acids and the solubility of them in HOAc +
H2O solvent mixtures is discussed. Meanwhile, three new groups p-ArCOOH,
m-ArCOOH and o-ArCOOH in UNIFAC (Dortmund) model were firstly defined to
distinguish the influence of the positions of ArCOOH on thermodynamic
properties of aromatic carboxylic acid isomers, which indicate the
ArCOOH located in para, meta and ortho positions of the ArCOOH or ArCH3
groups respectively. Then the interaction parameters of the ArCOOH,
p-ArCOOH, m-ArCOOH and o-ArCOOH with other involved groups in the
solvent systems are firstly obtained by regressing these available SLE
data.