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1 s2.0 S0378381205003651 Main PDF
1 s2.0 S0378381205003651 Main PDF
1 s2.0 S0378381205003651 Main PDF
Abstract
In this work, experimental liquid–liquid equilibria (LLE) data of the linalool + ethanol + water system are presented. The LLE of this system
has been measured at 293.15, 303.15, 313.15 and 323.15 K. The equilibrium data presented are correlated using NRTL and UNIQUAC equations.
Finally, the reliability of these models is tested by comparison with experimental results.
© 2005 Elsevier B.V. All rights reserved.
0378-3812/$ – see front matter © 2005 Elsevier B.V. All rights reserved.
doi:10.1016/j.fluid.2005.09.009
A. Cháfer et al. / Fluid Phase Equilibria 238 (2005) 72–76 73
Measurements were made at four temperatures. Equilibrium Fig. 1. LLE of system linalool (1) + ethanol (2) + water (3) at 293.15 K: exper-
imental LLE data from this work: () organic phase, () aqueous phase; (—)
data were obtained by preparing mixtures of known overall com- binodal curve calculated using UNIQUAC model; experimental tie lines (solid
position by mass, followed by stirring and setting for at least 24 h lines); UNIQUAC tie lines (dashed lines, calculated with the parameters of
at constant temperature: (293 ± 0.1), (303 ± 0.1), (313 ± 0.1), Table 4).
74 A. Cháfer et al. / Fluid Phase Equilibria 238 (2005) 72–76
Table 2
Liquid–liquid equilibrium data of linalool (1) + ethanol (2) + water (3) system at
293.15, 303.15, 313.15 and 323.15 K
Temperature (K) Organic phase Aqueous phase
x1 x2 x1 x2
Table 3
The pure component relative van der Waals volume (ri ) and van der Waals
surface area (qi ) used in the correlation of experimental data by UNIQUAC
Compound ri qi
Table 4
UNIQUAC and NRTL binary interaction parameters for linalool (1) + ethanol (2) + water (3) system
T (K) Comp (ij) UNIQUAC parameters rmsd NRTL parameters rmsd
was set to 0.1, 0.2, and 0.3 and the results given in Tables 4 and 5
are the best of the three sets (αij = 0.2 for all the binary
pairs).
There are two effective binary interaction parameters for a
pair of substances. Therefore, six effective binary interaction
parameters are required for a ternary system. The correspond-
ing sets of binary interaction parameters were determined by
minimizing the differences between the experimental and cal-
culated mole fractions for each of the components over all the
tie lines. The objective function (OF) used is
M
2
3
OF = (xijk − x̂ijk )2 (1)
k=1 j=1 i=1
Table 5
Optimized binary interaction parameters with negligible dependence of temperature for the linalool (1) + ethanol (2) + water (3) system
Comp (ij) UNIQUAC parameters rmsd NRTL parameters rmsd
the experimental tie lines than NRTL based on rmsd values and Greek letter
although a good fit is obtained for all temperatures, the param- α non-randomness factor
eters determined for each temperature have no relation between
them. Subscripts
Further, a simultaneous correlation of all the experimental i component i
LLE data of this system was carried out in order to obtain a j component j
unique set of parameters valid for the range of temperatures k component k
studied. Table 5 list the optimized UNIQUAC and NRTL inter-
action parameters (Aij ) obtained in a simultaneous correlation Superscript
of all data assuming that their dependence with temperature is ˆ calculated
negligible. The overall magnitude of rmsd values suggests that
the NRTL and UNIQUAC models provide an adequate represen- References
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