Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Solubility and Thermodynamic Modeling of Dimethyl Terephthalate in Pure Solvents and the Evaluation of the Mixing Properties of the Solutions

Zhang, Z.[Zhichao], Qu, Y.[Yixin], Li, M.[Manman], Wang, S.[Shui], Wang, J.[Jidong]
J. Chem. Eng. Data 2019, 64, 10, 4565-4579
ABSTRACT
In this work, the solubility of dimethyl terephthalate (DMT) in 17 solvents including 6 alcohols (methanol, ethanol, n-propanol, i-propanol, n-butanol, i-butanol), 6 esters (ethyl acetate, i-propyl acetate, n-propyl acetate, n-butyl acetate, n-amyl acetate, methyl propionate), 3 ketones (acetone, methyl ethyl ketone, cyclohexanone), acetonitrile and chloroform was experimentally determined. The solubility of DMT in these solvents increases with increasing temperature and follows the order of chloroform greater than esters and ketones greater than acetonitrile greater than alcohols. Correlations of the solubility with temperature have been performed in terms of three semi-empirical models (modified Apelblat, h and three-parameter Van't Hoff) and two activity coefficient models (Wilson and NRTL). The maximum relative average deviation is 2.32% and the maximum root-mean-square deviation is 31.63x10-5. Better fittings were observed for the activity coefficient models. In addition, the mixing properties (Gibbs energy, enthalpy, entropy, activity coefficients at infinitesimal concentration, and reduced excess enthalpy at infinitesimal concentration) were evaluated using Wilson model.
Compounds
# Formula Name
1 C10H10O4 dimethyl 1,4-benzenedicarboxylate
2 CH4O methanol
3 C2H6O ethanol
4 C3H8O propan-1-ol
5 C3H8O propan-2-ol
6 C4H10O butan-1-ol
7 C4H10O 2-methyl-1-propanol
8 C4H8O2 ethyl acetate
9 C5H10O2 1-methylethyl ethanoate
10 C5H10O2 propyl ethanoate
11 C6H12O2 butyl ethanoate
12 C7H14O2 pentyl ethanoate
13 C4H8O2 methyl propanoate
14 C3H6O acetone
15 C4H8O butanone
16 C6H10O cyclohexanone
17 C2H3N acetonitrile
18 CHCl3 trichloromethane
Datasets
The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type Compound-# Property Variable Constraint Phase Method #Points
  • POMD
  • 1
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • 2
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS
  • 9
  • POMD
  • 1
  • 3
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS
  • 9
  • POMD
  • 1
  • 4
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS
  • 9
  • POMD
  • 1
  • 5
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS
  • 9
  • POMD
  • 1
  • 6
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS
  • 9
  • POMD
  • 1
  • 8
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS
  • 9
  • POMD
  • 1
  • 9
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS
  • 9
  • POMD
  • 1
  • 10
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS
  • 9
  • POMD
  • 1
  • 11
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS
  • 9
  • POMD
  • 1
  • 12
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS
  • 9
  • POMD
  • 1
  • 13
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS
  • 9
  • POMD
  • 1
  • 14
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS
  • 9
  • POMD
  • 1
  • 15
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS
  • 9
  • POMD
  • 1
  • 16
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS
  • 9
  • POMD
  • 1
  • 17
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS
  • 9
  • POMD
  • 1
  • 18
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS
  • 9
  • POMD
  • 1
  • 7
  • Solid-liquid equilibrium temperature, K ; Liquid
  • Mole fraction - 1; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 1
  • VISOBS
  • 9