Article

pubs.acs.org/jced

LiquidLiquid Equilibrium Data for the Ternary Systems of Water,

Isopropyl Alcohol, and Selected Entrainers
Hyeung Chul Choi, Jae Sun Shin, Faraz Qasim, and Sang Jin Park*
Dongguk University, 30, Pildong-ro 1-gil, Jung-gu, Seoul 100-715, Republic of Korea

ABSTRACT: In this study, a substitutive entrainer is found for the azeotropic process of
water and isopropyl alcohol (IPA). Liquidliquid equilibrium (LLE) data are measured
for the ternary systems of waterIPAbenzene, waterIPAcyclohexane, and water
IPAhexane at three dierent temperature values: 303, 313, and 323 K. The liquidliquid
equilibrium data are developed via an experimental setup equipped with equilibrium cell,
magnetic stirrer, and gas chromatography units. Equilibrium compositions for the
waterIPA system are found by using three dierent entrainers: benzene, cyclohexane,
and hexane. Parameters calculated by nonrandom two-liquid (NRTL) and universal
quasichemical (UNIQUAC) thermodynamic models are compared with the data obtained
by experiments, and the comparison shows a good correlation between thermodynamic
models and the experimental data.

INTRODUCTION
Entrainers have immense importance for the separation of the
azeotropic mixtures and have been widely exploited for the
recovery of many useful components in industries. Importance
of entrainers can be justied by previous literature.14 For
designing a separation process, the liquidliquid equilibrium
data are essential for specifying design conditions. The phase
equilibrium data for the separation processes of waterIPA
entrainer are rare in past literature. Hence, this study is carried
out to make LLE data available for the separation of IPA from
the waterPA system is developed by using three entrainers,
benzene, cyclohexane, and hexane. The developed data for three
entrainers can be used to nd the better substitutive entrainer in
future on environmental and economic basis for the separation of
IPA from water.
In this study, NRTL (nonrandom two-liquid) and UNIQUAC
(UNIversal QUAsi Chemical) liquid activity coecient models
are used to correlate the experimentally found LLE data for
the waterIPA system. The exact liquid activity coecient
parameters are found, and a comparison of experimental data
with thermodynamic models is done.

water by using entrainers.
IPA is widely used in medicine, electronics, and paint
industries as a solvent and raw material. IPA is also adopted as
a cleaning agent in production of semiconductors and several
chemicals in process technology industires. However, an
azeotrope exits at 87.8 wt % and azeotropic boiling point of
80.3 C in the waterIPA system and the separation of IPA
becomes tougher as it needs innite number of trays due to
presence of azeotropic composition. Hence, azeotropic distilla-
tion is suggested as a favorable option to increase the purity of
IPA from 87.8% to 99.9%.5,6
For designing the separation processes and to determine
theoretical number of stages, liquidliquid equilibrium (LLE)
data are required, which are, unfortunately, rare in the past
literature for a wide range of temperatures for the waterIPA
entrainer system. In a past few years, the use of benzene as an
entrainer is diminishing with time as benzene is being considered
as environmentally hazardous entrainer. Other environment
friendly entrainers must be analyzed and utilized in the separa-
tion processes.79 Hence, an intensive research is being done to
nd benecial entrainers to replace benzene. The past literature
also provides the phase equilibria of the studied systems, i.e.,
watercyclohexaneIPA,1016 waterhexaneIPA,17,18 and
waterbenzeneIPA.1930 In this work, phase equilibrium for
EXPERIMENTAL APPARATUS AND METHOD
Experiment is carried out by using commercially available
chemicals which are bought from Sigma-Aldrich. First, dierent
drying reagents are used to fractionally distill the solvents. The
purities of all chemicals are then tested by gas chromatography
which shows that purity of all chemicals is above 99.5% and no
further impurities could be found chromatographically. Hence,
the chemicals are used without further purication. Furthermore,
the density of the solvents is found using a vibrating-tube
densimeter (Anton Paar) which has a standard uncertainty up to
10 kgm3 and temperature range of 263423 K with a standard
uncertainty of 0.1 K. The density measurements are done under
atmospheric pressure, and the standard uncertainty in pressure is
1 kPa. The physical data for the chemicals used in this work are
shown in Table 1 which portrays the density, purity, molecular
weight, and boiling point of all chemicals. Distilled water is
used throughout this study. Figure 1 shows the self-designed
experimental setup for the process which consists of temperature
Received: July 2, 2015
Accepted: February 8, 2016

XXXX American Chemical Society A DOI: 10.1021/acs.jced.5b00542

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Journal of Chemical & Engineering Data Article

Table 1. Physical Data Information for Chemicals Utilized

chemical name source density (g/mL at25 C) initial puritya (mole fraction) analysis methodb MW bp (C) (source = Aldrich)
IPA Aldrich 0.798 0.995 GC 61.09 82.4 C
benzene Aldrich 0.874 0.998 GC 78.11 80 C
cyclohexane Aldrich 0.779 0.999 GC 84.16 80.7 C
hexane Aldrich 0.659 0.999 GC 86.18 69 C
water distilled water used
a
Initial purity mentioned by the supplier. bGas chromatography, uncertainty in density by Anton Paar = 10 kgm3, standard uncertainty in
temperature (density measurement by Anton Paar) = 0.1 K, and standard uncertainty in pressure u(P) = 1 kPa.

Table 2. Experimental Tie-Line Data for the IPA (1) +

Entrainer (2) + Water (3) System at Temperature T = 303 K
and Pressure P = 101.325 kPa by Using Hexane as an Entrainera
aqueous phase organic phase
x11 x21 x31 x12 x22 x32
0.006 0.991 0.003 0.016 0.004 0.980
0.024 0.969 0.008 0.059 0.000 0.941
0.109 0.873 0.018 0.114 0.001 0.885
0.188 0.768 0.044 0.185 0.003 0.812
0.273 0.644 0.083 0.285 0.013 0.702
Figure 1. Experimental setup for liquidliquid equilibria. 0.343 0.510 0.147 0.357 0.042 0.601
0.357 0.471 0.172 0.390 0.072 0.538
indicator, magnetic stirrer, injection loop, gas chromatography, 0.420 0.112 0.468 0.396 0.374 0.230
vacuum pump, and equilibrium cell. Equilibrium cell operation 0.420 0.155 0.425 0.401 0.346 0.253
has been well studied and applied in previous literature.3138 The 0.412 0.309 0.279 0.423 0.204 0.373
a
volume of equilibrium cell is 300 cm3. Vacuum state is generated Standard uncertainties u; temperature = u(T) = 0.01 K, composition =
in equilibrium cell with the help of a vacuum pump and alcohol is u(x) = 0.02, pressure u(p) = 1 kPa, (x11, x21, x31, x12, x22, x32) = xij =
added. A magnetic stirrer is used for continuous and sucient composition of component i in j phase while j being water in aqueous
phase and entrainer in organic phase.
stirring of the liquid inside the equilibrium cell. The vigorous
mixing is done for more than 8 h after which the mixture is
allowed to get intact for 3 h. The settling time is provided to make Table 3. Experimental Tie-Line Data for the IPA (1) +
sure that the equilibrium state is achieved. As a result, mixture Entrainer (2) + Water (3) System at Temperature T = 313 K
splits into two phases after about 3 h making organic and aqueous and Pressure P = 101.325 kPa by Using Hexane as an Entrainera
phases. An injection tube of 1/8 in. is used to take sample, and aqueous phase organic phase
it is analyzed by gas chromatography apparatus. The same
x11 x21 x31 x12 x22 x32
experimental method is used to repeat the process for dierent
operating conditions of temperature. Gas chromatography 0.006 0.991 0.003 0.015 0.014 0.970
equipment used for analysis is Hewlett-Packard, 5890 ser. II 0.020 0.972 0.008 0.058 0.010 0.932
consisting of column HP-FFAP (cross-linked FFAP) (25 m 0.120 0.854 0.026 0.142 0.012 0.846
0.32 mm 0.52 m) while GC analyzer consists of a detector 0.219 0.726 0.055 0.226 0.024 0.750
TCD (thermal conductivity detector). GC analysis is done to 0.285 0.613 0.102 0.326 0.029 0.646
0.338 0.499 0.163 0.375 0.052 0.574
measure the aqueous and organic phases for LLE data, and
0.369 0.437 0.194 0.405 0.069 0.526
the standard uncertainties for composition in mole fraction
0.388 0.389 0.223 0.420 0.095 0.485
are estimated to be 0.02, while the standard uncertainty in
0.397 0.337 0.266 0.417 0.129 0.454
temperature measurement is found out to be 0.01 K. Average
0.416 0.282 0.302 0.423 0.177 0.400
values of both phases are taken into account after measuring each a
sample for three times. The injection unit, which takes sample, is Standard uncertainties u; temperature = u(T) = 0.01 K, composition =
connected with carrier gas line which has 99.99% pure carrier gas u(x) = 0.02, pressure u(p) = 1 kPa, (x11, x21, x31, x12, x22, x32) = xij =
and vaporizes at the temperature of 423 K. Detector, column, and composition of component i in j phase while j being water in aqueous
phase and entrainer in organic phase.
injection port have temperature values 523, 423, and 473 K,
respectively, while oven is operated at initial and nal
temperatures of 323 and 383 K, respectively, with the rise rate given in Tables 210, are u(T) = 0.01 K and u(x) = 0.02,
of 20 Kmin1.

respectively. The two phase region shows a decreasing trend with

RESULTS AND DISCUSSION
Tables 2 to 10 depict the tie line data and Figures 2 to 4 demystify
tie-line plots for waterentrainerIPA system using benzene,
cyclohexane, and hexane as entrainers. The tie lines are drawn
by using experimental data with three entrainers at dierent
values of temperature as shown in Tables 210. The standard
uncertainties for temperature and composition in LLE data,
B DOI: 10.1021/acs.jced.5b00542
increasing temperature, and it can be seen from Figures 24 that
all entrainer systems show same trend regarding two-phase
region for the waterIPA system.
The system waterIPA with cyclohexane as an entrainer has
been studied previously by various researchers. Washburn10,11
developed the LLE data for the watercyclohexaneIPA system
at 288.15, 298.15, and 308.15 K with the reported estimated error
of 0.05 C in temperature. The data show the equilibrium
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Table 4. Experimental Tie-Line Data for the IPA (1) + Table 6. Experimental Tie-Line Data for the IPA (1) +
Entrainer (2) + Water (3) System at Temperature T = 323 K Entrainer (2) + Water (3) System at Temperature T = 313 K
and Pressure P = 101.325 kPa by Using Hexane as an Entrainera and Pressure P = 101.325 kPa by Using Cyclohexane as an
Entrainera
aqueous phase organic phase
x11 x21 x31 x12 x22 x32 aqueous phase organic phase
0.006 0.991 0.003 0.035 0.008 0.956 x11 x21 x31 x12 x22 x32
0.085 0.895 0.020 0.107 0.014 0.880 0.004 0.001 0.995 0.015 0.969 0.016
0.171 0.797 0.032 0.186 0.029 0.786 0.031 0.006 0.964 0.116 0.882 0.002
0.249 0.682 0.069 0.270 0.024 0.707 0.080 0.008 0.912 0.144 0.831 0.025
0.305 0.576 0.119 0.322 0.039 0.639 0.141 0.009 0.850 0.177 0.799 0.025
0.327 0.532 0.141 0.357 0.069 0.575 0.203 0.029 0.769 0.253 0.676 0.071
0.350 0.459 0.191 0.383 0.071 0.547 0.290 0.036 0.674 0.320 0.557 0.123
0.386 0.367 0.247 0.404 0.094 0.502 0.326 0.067 0.607 0.348 0.461 0.191
0.403 0.306 0.291 0.411 0.145 0.444 0.349 0.085 0.566 0.379 0.397 0.224
0.404 0.286 0.310 0.412 0.187 0.401 0.366 0.115 0.519 0.391 0.327 0.282
a 0.389 0.159 0.452 0.395 0.249 0.356
Standard uncertainties u; temperature = u(T) = 0.01 K, composition =
a
u(x) = 0.02, pressure u(p) = 1 kPa, (x11, x21, x31, x12, x22, x32) = xij = Standard uncertainties u; temperature = u(T) = 0.01 K, composition =
composition of component i in j phase while j being water in aqueous u(x) = 0.02, pressure u(p) = 1 kPa, (x11, x21, x31, x12, x22, x32) = xij =
phase and entrainer in organic phase. composition of component i in j phase while j being water in aqueous
phase and entrainer in organic phase.
Table 5. Experimental Tie-Line Data for the IPA (1) +
Entrainer (2) + Water (3) System at Temperature T = 303 K Table 7. Experimental Tie-Line Data for the IPA (1) +
and Pressure P = 101.325 kPa by Using Cyclohexane as an Entrainer (2) + Water (3) System at Temperature T = 323 K
Entrainera and Pressure P = 101.325 kPa by Using Cyclohexane as an
aqueous phase organic phase
Entrainera
x11 x21 x31 x12 x22 x32 aqueous phase organic phase
0.394 0.230 0.376 0.375 0.126 0.499 x11 x21 x31 x12 x22 x32
0.386 0.316 0.298 0.358 0.092 0.550 0.005 0.001 0.995 0.015 0.959 0.026
0.363 0.406 0.232 0.336 0.056 0.608 0.031 0.006 0.963 0.080 0.897 0.023
0.337 0.486 0.177 0.312 0.046 0.642 0.070 0.008 0.922 0.151 0.823 0.026
0.319 0.571 0.110 0.280 0.032 0.688 0.116 0.016 0.869 0.190 0.787 0.024
0.261 0.661 0.078 0.194 0.014 0.793 0.190 0.040 0.770 0.237 0.703 0.060
0.179 0.807 0.015 0.122 0.013 0.865 0.261 0.049 0.690 0.283 0.624 0.093
0.154 0.840 0.006 0.087 0.009 0.904 0.303 0.066 0.631 0.332 0.470 0.198
0.102 0.891 0.007 0.041 0.002 0.957 0.347 0.074 0.579 0.367 0.382 0.251
0.016 0.979 0.006 0.004 0.001 0.995 0.371 0.119 0.510 0.378 0.297 0.325
a
Standard uncertainties u; temperature = u(T) = 0.01 K, composition = 0.376 0.148 0.476 0.385 0.224 0.391
u(x) = 0.02, pressure u(p) = 1 kPa, (x11, x21, x31, x12, x22, x32) = xij = a
Standard uncertainties u; temperature = u(T) = 0.01 K, composition =
composition of component i in j phase while j being water in aqueous u(x) = 0.02, pressure u(p) = 1 kPa, (x11, x21, x31, x12, x22, x32) = xij =
phase and entrainer in organic phase. composition of component i in j phase while j being water in aqueous
phase and entrainer in organic phase.
phase dierence by maximum mole fraction of 0.07 in
hydrocarbon and water rich phases. Nikurashina et al.,12 Letcher Table 8. Experimental Tie-Line Data for the IPA (1) +
et al.,13 and Plachov et al.14 also studied this ternary system at Entrainer (2) + Water (3) System at Temperature T = 303 K
298.2 K, and the compositions along the saturation curves and Pressure P = 101.325 kPa by Using Benzene as an
exhibited the small dierence of mole fractions with some Entrainera
exceptions of large dierences in the study by Verhoeye.15
aqueous phase organic phase
Another studies for this ternary system were carried out by
Skrzecz and Washburn16 who found the phase equilibrium x11 x21 x31 x12 x22 x32
at 298 K. In our study, the LLE data is developed at 303, 313, 0.983 0.002 0.015 0.002 0.992 0.005
and 323 K, and the two-phase region is showing the decreas- 0.968 0.003 0.029 0.005 0.973 0.022
ing behavior with the increase in temperature. The same trend 0.950 0.001 0.049 0.014 0.920 0.066
is observed while comparing to the previous literature. The 0.933 0.002 0.065 0.032 0.838 0.130
two phase regions is increased at 298 K, and the equilibrium 0.922 0.003 0.076 0.074 0.706 0.219
phases dier by maximum of 0.03 mole fraction at 298 K. 0.906 0.004 0.090 0.154 0.538 0.308
The reported data in our study is consistent too with all the 0.892 0.006 0.102 0.259 0.384 0.358
data sets. 0.874 0.008 0.117 0.286 0.309 0.405
The ternary system waterhexaneIPA is also studied a
Standard uncertainties u; temperature = u(T) = 0.01 K, composition =
previously by Vorobeva etal.17 and Morozov et al.18 who found u(x) = 0.02, pressure u(p) = 1 kPa, (x11, x21, x31, x12, x22, x32) = xij =
the phase equilibrium data at 298.2 and 331.2 K, respectively. composition of component i in j phase while j being water in aqueous
The miscibility gap and the direction of the tie lines match to the phase and entrainer in organic phase.

C DOI: 10.1021/acs.jced.5b00542
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Journal of Chemical & Engineering Data Article

Table 9. Experimental Tie-Line Data for the IPA (1) + data presented in our work. Though the temperature used in
Entrainer (2) + Water (3) System at Temperature T = 313 K previous work does not match to the one used in our study, the
and Pressure P = 101.325 kPa by Using Benzene as an Entrainera two-phase region exhibits the same behavior, and the experi-
mental data agrees well with the predicted one. The ternary
aqueous phase organic phase
system of water, IPA, and benzene is studied also extensively
x11 x21 x31 x12 x22 x32 in past literature,1930 and the phase equilibria are reported for
0.983 0.003 0.015 0.002 0.993 0.005 dierent temperatures ranging from 292 to 343 K. All ternary
0.964 0.007 0.029 0.016 0.962 0.022 systems studied in the present work are compared to the past
0.938 0.013 0.049 0.021 0.913 0.067 literature published, and the comparisons are shown graphically
0.915 0.019 0.066 0.042 0.830 0.128 in Figures 5 to 7 which show that the tie lines in present study and
0.894 0.026 0.080 0.112 0.660 0.228 the previous literature exhibit a good agreement. Furthermore,
0.875 0.025 0.100 0.150 0.560 0.290 root-mean-square deviations and average absolute deviations,
0.849 0.029 0.122 0.264 0.388 0.348 which are rare in past literature for specied temperature
0.828 0.028 0.144 0.311 0.319 0.370 values, are found in the present study for all entrainers to nd
a
Standard uncertainties u; temperature = u(T) = 0.01 K, composition = out the most eective entrainer for the separation of IPA and
u(x) = 0.02, pressure u(p) = 1 kPa, (x11, x21, x31, x12, x22, x32) = xij = water.
composition of component i in j phase while j being water in aqueous NRTL Model. Liquid activity coecient moels like NRTL
phase and entrainer in organic phase. (nonrandom two liquid) and UNIQUAC (UNIversal QUAsi
Chemical) are used for prediction of LLE data for system of
Table 10. Experimental Tie-Line Data for the IPA (1) + water IPA by using three entrainers. The binary interaction para-
Entrainer (2) + Water (3) System at Temperature T = 323 K meters are calculated by using the experimental data and LLE
and Pressure P = 101.325 kPa by Using Benzene as an Entrainera data are found by regression. In 1968, Renon and Prausnitz3941
aqueous phase organic phase
proposed a model named as NRTL which is vastly used for
prediction and correlation of LLE data. The NRTL model
x11 x21 x31 x12 x22 x32
expression is following:
0.980 0.015 0.005 0.005 0.990 0.005
0.953 0.024 0.023 0.022 0.944 0.034 j jiGjixj xjGij x G
ln i = + ij l l lj lj
0.929 0.033 0.038 0.064 0.823 0.113 k Gkixk j
k Gkjxk k Gkjxk (1)
0.893 0.037 0.070 0.115 0.648 0.237
0.871 0.038 0.091 0.173 0.539 0.288 gij gii
0.838 0.038 0.124 0.250 0.411 0.342 Gij = exp[ (ij + ijT )ij] ij =
0.818 0.039 0.144 0.319 0.299 0.382 RT
a
Standard uncertainties u; temperature = u(T) = 0.01 K, composition = ij = ji = 0 Gii = Gjj = 1
u(x) = 0.02, pressure u(p) = 1 kPa, (x11, x21, x31, x12, x22, x32) = xij =
composition of component i in j phase while j being water in aqueous where ij, ij, and Gij = parameters of NRTL model; i, j =
phase and entrainer in organic phase. component numbers. Binary interaction parameters for

Figure 2. Equilibrium compositions (mole fraction) of the watercyclohexaneIPA system.

D DOI: 10.1021/acs.jced.5b00542
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Figure 3. Equilibrium compositions (mole fraction) of the waterhexaneIPA system.

Figure 4. Equilibrium compositions (mole fraction) of the waterbenzeneIPA system.

waterIPA system using three entrainers, i.e., cyclohexane, being used for a large number of systems. UNIQUAC model
hexane, and benzene are shown in Table 11. Values for ij are expression is following:
xed at 0.1 or 0.2, and the other parameters Bi,j, Bj,I are calculated ln i = (ln i)C + (ln i)R (2)
by NRTL.
UNIQUAC Model. Abrams and Prausnitz put forward Z n
UNIQUAC (universal quasichemical) model4245 which has (ln i)C = ln i + qi ln i + Li i 1j xj
xi 2 i xi j = 1 (3)
immense importance for correlation of LLE data and currently
E DOI: 10.1021/acs.jced.5b00542
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Journal of Chemical & Engineering Data Article

Figure 5. Experimental tie lines data (compositions in mole fraction) for the waterhexaneIPA system in present study vs ref 17 (Vorobeva et al.) and
18 (Morozov et al.).

Figure 6. Experimental tie lines data (compositions in mole fraction) for the watercyclohexaneIPA system in present study vs ref 10 (Washburn et al.
1940) and ref 11 (Washburn et al. 1942).

n n qx rx Uji Uii
i i i i
(ln i)R = i(1 ln n i ij i = i = ji = exp
j ji) qi n
j = 1 qjxj
n
j = 1 rjxj RT
j=1

j = 1 k = 1 k kj (4)

Z Vwi Awi
1j = (ri qi) (ri 1) Z = 10 ii = jj = 1 ri = qi =
2 15.17 2.5 108
F DOI: 10.1021/acs.jced.5b00542
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Figure 7. Experimental tie-line data (compositions in mole fraction) for the waterbenzeneIPA system in present study vs ref 26 (Nikurashina and
Sinegubova).

Table 11. Parameters Calculated by NRTL and UNIQUAC (Water (1) + IPA (2) + Entrainer (3))a
model NRTL UNIQUAC
entrainer i j Bi,j Bj,i i,j Ai,j Aj,i
benzene water IPA 2489.18 639.21 0.2 589.54 419.136
water benzene 1494.51 1284.61 0.1 1966.22 95.90
IPA benzene 1.104 1536.37 0.2 580.28 16.134
hexane water IPA 1758.00 492.96 0.2 776.22 129.028
water hexane 1903.98 66.39 0.1 2364.93 385.042
IPA hexane 395.12 566.57 0.1 21.43 401.276
cyclohexane water IPA 2458.57 2722.19 0.2 846.697 833.073
water cyclohexane 1408.91 997.46 0.2 1656.056 577.647
IPA cyclohexane 1108.38 1024.40 0.2 122.699 95.05
a
i,j, Ai,j, Aj,i, Bi,j, Bi,j = binary interaction parameters; i, j = component numbers.

where qi = area parameter of i component; ri = volume parameter The experimental data are displayed with dots, while the red
of i component; uij = parameter for interaction between and blue solid lines show the calculated data with NRTL and
components i and j; Z = coordinate number; Ri = combinatorial UNIQUAC models, respectively. An objective function dened
part of activity coecient for component i; Ci = residual part for regression and root-mean-square deviation (RMSD) can be
of activity coecient of component i; i = area fraction of expressed as follows:
component i; and i = volume fraction of component i. Table 2 3 N
11 enlists parameters calculated by the UNIQUAC model. OF = min [xjexp cal
, k (i) x j , k (i)]
2
Regression of Parameters. In this study, liquid activity k=1 j=1 i=1 (5)
coecients are calculated with NRTL (nonrandom two liquid)
and UNIQUAC (UNIversal QUAsi Chemical) thermodynamic 2 3 N
k = 1 j = 1 i = 1 [xjexp cal
, k (i) x j , k (i)]
2
models, and the data are compared to nd the most eective RMSD = 100
model. Binary interaction parameters are found by regression 6N
of data obtained by experimental procedures and the LLE data (6)
are predicted with NRTL and UNIQUAC models. Regression of where xexp shows the experimental mole fractions, xcal shows
experimental data is run for calculating LLE data and then the calculated mole fractions, N is number of points or tie lines in
predicted LLE data are compared with experimental data. The data, while j and k depict the no. of components and phases,
results of correlation show that the predicted data agree well respectively, present in the data.
with the experimental data which give the reliability to analyze Table 11 enlists the parameters calculated by NRTL and
dierent models for prediction of LLE data. The comparison UNIQUAC models by using three entrainers: benzene, hexane,
of experimental data for cyclohexane with predicted data and cyclohexane. The predicted LLE data are compared with
from NRTL and UNIQUAC models is explored in Figure 5. experimental data to observe the deviations. A comparison of
G DOI: 10.1021/acs.jced.5b00542
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Figure 8. Comparison of experimental LLE data to data calculated by NRTL and UNIQUAC models for the watercyclohexaneIPA system at 303 K.

phase equilibrium for cyclohexane at 303 K with experimental
and predicted LLE data using NRTL and UNIQUAC models is
portrayed in Figure 8. It is noteworthy that the predicted data
show almost same behavior with minimum deviations. Hence,
the predicted data correlate well by using thermodynamic models.
Regarding a comparison between NRTL and UNIQUAC models,
it is concluded that NRTL model shows the best correlation in
comparison with UNIQUAC. The average absolute deviation and
root-mean-square deviation values for all entrainers are shown in
model would be useful for the prediction of LLE data for
waterIPAentrainer systems. The calculated thermodynamic
parameters and the experimental LLE data found in this study
would be useful in the selection of the best solvent and simula-
tion of IPAwater separation. To separate IPA from water,
cyclohexane comes out as a promising entrainer on the basis
of minimum root-mean-square deviation of 0.00019 for NRTL
among all entrainers, and it can be used as a substitutive entrainer
for IPAwater system.

Table 12. It can be observed from the table that cyclohexane seems
AUTHOR INFORMATION
Table 12. AAD and RMSD Values for Entainers Useda
Corresponding Author
entrainer NRTL UNIQUAC *Tel.: +82-2-2260-3367. E-mail: sjpark@dongguk.edu.
cyclohexane AAD 0.00029 0.21340 Author Contributions
RMSD 0.00019 0.18191
H.C, J.S.S., F.Q., and S.J.P. contributed equally.
hexane AAD 0.00340 0.51860
RMSD 0.00165 0.26235 Funding
benzene AAD 0.00280 0.12548 The work done by authors is nancially supported by Dongguk
RMSD 0.00180 0.08103 University, Seoul, Korea.
a
AAD = average absolute deviation; RMSD = root-mean-square Notes
deviation. The authors declare no competing nancial interest.

to be a promising entrainer because of its minimum root-mean-

square deviation of 0.00019 with NRTL among all the entrainers.
Hence, Figure 8 shows the comparison of experimental and
predicted data for the best entrainer system, waterIPA
cyclohexane. Its average absolute deviation comes out 0.00029
which also seems eective compared to other entrainers. Further-
more, NRTL shows good results than UNIQUAC on the basis of
minimum deviations, and it can be concluded that NRTL model
will be the most eective to use in simulation of IPA and water
separation.
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I DOI: 10.1021/acs.jced.5b00542
J. Chem. Eng. Data XXXX, XXX, XXXXXX