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J. Chem. Thermodynamics 51 (2012) 150158

Contents lists available at SciVerse ScienceDirect

J. Chem. Thermodynamics
journal homepage: www.elsevier.com/locate/jct

Experimental and predicted properties of the binary mixtures containing

an isomeric chlorobutane and butyl ethyl ether
Diego Montao a, Ignacio Gascn a, Bastian Schmid b, Jrgen Gmehling b, Carlos Lafuente a,
a
b

Departamento de Qumica Fsica, Facultad de Ciencias, Universidad de Zaragoza, 50009 Zaragoza, Spain
Technische Chemie, Universitt Oldenburg, D-26111 Oldenburg, Germany

a r t i c l e

i n f o

Article history:
Received 6 February 2012
Received in revised form 26 February 2012
Accepted 28 February 2012
Available online 9 March 2012
Keywords:
Density
Isothermal (vapour + liquid) equilibrium
Isomeric chlorobutane
Butyl ethyl ether
VTPR model

a b s t r a c t
Densities of the binary systems containing an isomer of chlorobutane (1-chlorobutane, 2-chlorobutane,
2-methyl-1-chloropropane, or 2-methyl-2-chloropropane) and butyl ethyl ether have been measured
over the temperature range (283.15 to 313.15) K. Moreover, isothermal (vapour + liquid) equilibria have
also been determined at three temperatures (T = (288.15, 298.15, and 308.15) K). Excess properties have
been obtained from the experimental data and correlated. Finally, the VTPR model has been used to predict densities and (vapour + liquid) equilibria of the binary systems studied.
2012 Elsevier Ltd. All rights reserved.

1. Introduction
In many chemical engineering areas such as process design and
purication techniques, a reliable estimation of thermodynamic
properties as a function of composition, temperature and pressure
is particularly important. In the last years our research group has
made a considerable effort on the measurement of thermodynamic
properties of liquid mixtures containing ethers and halogenated
compounds [14]. In this contribution, we report densities over the
temperature range (283.15 to 313.15) K and isothermal (vapour +
liquid) equilibrium data at T = (288.15, 298.15 and 303.15) K for
the four binary mixtures formed by an isomeric chlorobutane
and butyl ethyl ether. From these experimental properties, excess
volumes and excess Gibbs energies have been obtained at different
temperatures.
In addition, the reliability of the predictions of the densities and
(vapour + liquid) equilibria of the volume translated PengRobinson
group contribution equation of state (VTPR model) [57] was
checked by comparing the experimental information with the model predictions. This model that combines the UNIFAC model [8,9]
with the volume translated PengRobinson equation of state
[10,11], is a useful way for predicting the thermodynamic properties
of complex mixtures. It has been successfully applied to predict a
variety of properties of nonpolar, polar, sub-critical, supercritical,

Corresponding author.
E-mail address: celadi@posta.unizar.es (C. Lafuente).
0021-9614/$ - see front matter 2012 Elsevier Ltd. All rights reserved.
http://dx.doi.org/10.1016/j.jct.2012.02.039

symmetric and highly asymmetric, electrolyte and polymer systems

[4,6,1215].
There are few studies involving (vapour + liquid) equilibria for
butyl ethyl ether with chloroalkanes [16,17], but as far as we know
there are no references for isothermal VLE studies on the systems
presented here.
2. Experimental
The information about the liquids used is summarized in table 1.
Densities, q, of the pure compounds and their mixtures were
determined with an Anton Paar DMA-5000 vibrating tube densimeter automatically thermostatted within 0.001 K. The calibration
of the apparatus was made with dry air and deionized double distilled water. The uncertainty of the density measurements is
1  106 g  cm3
The mixtures were prepared by mass using a Sartorious CP225D
semi-micro balance with an uncertainty of 105 g. The maximum
estimated error in the mole fraction is 0.0001.
The (vapour + liquid) equilibrium was studied using an all-glass
dynamic recirculating type still equipped with a Cottrell pump. It is
a commercial unit (Labodest model) built in Germany by Fischer.
The equilibrium temperature was measured with an uncertainty
of 0.01 K by means of a thermometer (model F25 with a PT100
probe) from Automatic Systems Laboratories, and the pressure in
the still was measured with a Digiquartz 735-215A-102 pressure
transducer from Paroscientic equipped with a Digiquartz 735
display unit, the uncertainty of the pressure measurements is 0.01%

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D. Montao et al. / J. Chem. Thermodynamics 51 (2012) 150158

TABLE 1
Sample table.
Chemical name

Source

Initial mass
fraction purity

1-Chlorobutane
2-Chlorobutane
1-Chloro-2-methylpropane
2-Chloro-2-methylpropane
Butyl ethyl ether

Aldrich
Aldrich
Fluka
Aldrich
Aldrich

0.99
0.99
0.99
0.99
0.99

Purication
method

Final mass
fraction
purity

Analysis
method

0.99
0.99
0.99
0.99
0.99

TABLE 2
Properties of the pure compounds and comparison of densities and vapour pressures with literature data at T = 298.15 K.
Compound

T/K

qexp(g  cm3)

1-Chlorobutane

283.15
288.15
293.15
298.15
303.15
308.15
313.15

0.897339
0.891855
0.886335
0.880705
0.875204
0.869585
0.863882

283.15
288.15
293.15

0.884340
0.878756
0.873130

298.15
303.15
308.15
313.15

0.867474
0.861779
0.856044
0.850266

283.15
288.15
293.15

0.888845
0.883211
0.877539

298.15
303.15
308.15
313.15

0.871833
0.866096
0.860319
0.854502

283.15
288.15
293.15
298.15

0.855249
0.849243
0.843191
0.837096

303.15
308.15
313.15
283.15
288.15
293.15

0.830958
0.824772
0.818536
0.759632
0.754838
0.750018

298.15
303.15
308.15
313.15

0.745173
0.740300
0.735393
0.730451

2-Chlorobutane

1-Chloro-2-methylpropane

2-Chloro-2-methylpropane

Butyl ethyl ether

of reading [18]. The composition of both phases (liquid and condensed vapour) has been determined by means of a densitometric
analysis. The estimated error in the determination of liquid and
vapour mole fractions is estimated to be 0.0002.
The values of the properties of the pure compounds at work
temperatures are collected in table 2 together with literature
values of density and vapour pressure at T = 298.15 K [1926].

3. Results and discussion

Experimental densities, q, together with calculated excess volumes, VE, of the binary mixtures can be found in the supplementary material. Excess volumes have been plotted against
composition of the mixtures at different temperatures in gures

qlit(g  cm3)

pexp/kPa

plit/kPa

8.400
0.88075 [19]

13.515

0.8671 [20]

1722

13.360

1815
20.969 [23]

1641

31.550

1492

13.000

1896
19.851 [24]

1691

30.450

1522

26.420

1209

40.130

0.7448 [21]

13.499 [22]

1560

20.350

0.8362 [21]

1914

21.035

20.905

0.8717 [21]

106 B (cm3  mol1)

40.054 [25]

1140

59.520

1076

4.475

3190

7.550
12.240

7.51 [26]

2804
2490

14. Moreover, excess volumes have been correlated using a

RedlichKister polynomial equation:

V E x1 x2

n
P

Ai x1  x2 i ;

i0

where Ai are adjustable parameters, obtained by the least-square

method, the number of the adjustable parameters was chosen in order to minimize the standard deviations. The values of these parameters are given in table 3, together with the corresponding standard
deviations, r(VE).
The excess volumes for all the systems are negative over the
whole composition and temperature ranges. VE values are small
in absolute value for all the systems, being the corresponding
minimum values located around a mole fraction x1  0.5, except

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D. Montao et al. / J. Chem. Thermodynamics 51 (2012) 150158

FIGURE 1. Excess volumes for the binary mixture {1-chlorobutane (1) + butyl ethyl
ether (2)}: () experimental data; () RedlichKister correlation.

FIGURE 2. Excess volumes for the binary mixture {2-chlorobutane (1) + butyl ethyl
ether} (2): () experimental data; () RedlichKister correlation.

for the system containing 2-chlorobutane where the minima are

located at higher ether concentrations (x1  0.4). The VE values become less negative when temperature rises in all the systems, except for the mixture containing 2-chloro-2-methylpropane where

FIGURE 3. Excess volumes for the binary mixture {1-chloro-2-methylpropane

(1) + butyl ethyl ether (2)}: () experimental data; () RedlichKister correlation.

FIGURE 4. Excess volumes for the binary mixture {2-chloro-2-methylpropane

(1) + butyl ethyl ether (2)}: () experimental data; () RedlichKister correlation.

the temperature effect is more relevant being the VE values more

negative at higher temperatures. At T = 298.15 K, absolute VE values follow the sequence: 1-chlorobutane  2-chlorobutane > 1chloro-2-methyl-propane > 2-chloro-2-methylpropane.

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D. Montao et al. / J. Chem. Thermodynamics 51 (2012) 150158

TABLE 3
Fitted parameters, Ai, and standard deviations, r(VE), of the RedlichKister equation
for the excess volumes.
T/K

A0

283.15
288.15
293.15
298.15
303.15
308.15
313.15
283.15
288.15
293.15
298.15
303.15
308.15
313.15
283.15
288.15
293.15
298.15
303.15
308.15
313.15
283.15
288.15
293.15
298.15
303.15
308.15
313.15

A1

A2

1-Chlorobutane + butyl ethyl

0.0212
0.1163
0.0187
0.1163
0.0175
0.1122
0.0075
0.1036
0.0050
0.0957
0.0073
0.0937
0.0110
0.0880
2-Chlorobutane + butyl ethyl
0.5239
0.1819
0.2443
0.5153
0.1695
0.2506
0.5087
0.1488
0.2396
0.5047
0.1410
0.2259
0.5002
0.1395
0.2066
0.4947
0.1354
0.1959
0.4893
0.1271
0.1740
1-Chloro-2-methylpropane + butyl
0.4146
0.0802
0.0132
0.4083
0.0795
0.0113
0.4048
0.0775
0.0197
0.3980
0.0789
0.0178
0.3927
0.0857
0.0197
0.3875
0.0827
0.0173
0.3798
0.0792
0.0206
2-Chloro-2-methylpropane + butyl
0.2946
0.0995
0.1129
0.3175
0.0917
0.1104
0.3349
0.0904
0.1038
0.3573
0.0708
0.0903
0.3757
0.0594
0.0833
0.4011
0.0415
0.0826
0.4227
0.0265
0.0682

A3

r (VE)

0.0676
0.0791
0.0845
0.1063
0.1162
0.1190
0.1232

0.0014
0.0013
0.0013
0.0013
0.0013
0.0013
0.0012

ether

0.5356
0.5275
0.5211
0.5150
0.5117
0.5065
0.5008

ether
0.1442
0.1652
0.2242
0.2346
0.2447
0.2491
0.2588
ethyl ether
0.0696
0.0637
0.0508
0.0582
0.0768
0.0783
0.0644
ethyl ether
0.0993
0.1204
0.1232
0.1455
0.1611
0.1832
0.2074

0.0018
0.0016
0.0007
0.0012
0.0013
0.0014
0.0015
0.0011
0.0010
0.0011
0.0009
0.0011
0.0010
0.0007
0.0014
0.0014
0.0013
0.0015
0.0016
0.0016
0.0018

The pressurecomposition diagrams, px1y1, are shown in gure 58. The Wilson equation [27] has been employed to correlate
the activity coefcients of the components in the liquid phase:

lnci ln

Kij

!
xj Kij

1

P xk Kki
P
;
k
j xj Kkj



V j
kij  kii
exp

;
V i
RT

where ci and xi are the activity coefcient and mole fraction of component i in the liquid phase, (kijkij) are the Wilson parameters, V i is
the molar volume of component i in the liquid phase at T = 298.15 K,
R is the general gas constant and T is the absolute temperature.
The Wilson parameters have been tted by minimizing the following objective function [28]:

 exp
2
n
P
p  pcal
:
pexp
i1
i

The calculated pressure is obtained taking into account both the

non-ideal behaviour of the vapour phase and the variation of the
Gibbs energies of the pure compounds with pressure as follows:

FIGURE 5. px1y1 Diagrams for the binary mixture {1-chlorobutane (1) + butyl
ethyl ether (2)}: (h,j) experimental data at T = 288.15 K; (,) data at T = 298.15 K;
(D,N) data at T = 308.15 K; () Wilson correlation; ( ) VTPR prediction.

pcal

2
P

"
xi ci pi exp

i1

#
V i  Bii p  pi  1  yi 2 pdij
;
RT

dij 2Bij  Bii  Bjj ;

being yi the vapour phase mole fractions, p the total pressure, pi the
vapour pressure of the pure compound i, Bii the second virial coefcient of component i that, for 1-chlorobutane, 2-chlorobutane
and 2-chloro-2-methylpropane were taken from TRC tables [20],
and for 1-chloro-2-methylpropane and butyl ethyl ether were estimated using the Tsonopoulos method [29,30], Bij the cross second
virial coefcient calculated using a suitable mixing rule [31], the
rest of the symbols have been previously dened.
Parameters of the Wilson equation together with average deviations in pressure, Dp and vapour phase composition, Dy, for each
binary system are gathered in table 4.
The thermodynamic consistency of the experimental results
was satisfactorily checked by means of the van Ness method
[32], described by Fredenslund et al. [33] using the Wilson equation for tting the excess Gibbs energies, the Dy values for all
the mixtures are given in table 4, all of them are less than 0.01.
The (vapour + liquid) equilibrium data together with the
activity coefcients and excess Gibbs energies calculated using

TABLE 4
Correlation parameters of the Wilson equation, average deviation in pressure, Dp, and average deviation in vapour phase composition, Dy.
System

k12k11/(J  mol1)

k21k22/(J  mol1)

Dp/kPa)

Dy

1-Chlorobutane + butyl ethyl ether

2-Chlorobutane + butyl ethyl ether
1-Chloro-2-methylpropane + butyl ethyl ether
2-Chloro-2-methylpropane + butyl ethyl ether

2025.50
74.12
1552.08
2601.70

1734.18
134.54
1432.90
1855.85

0.051
0.104
0.070
0.087

0.0033
0.0065
0.0062
0.0054

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D. Montao et al. / J. Chem. Thermodynamics 51 (2012) 150158

FIGURE 6. px1y1 Diagrams for the binary mixture {2-chlorobutane (1) butyl ethyl
ether (2)}: (h,j) experimental data at T = 288.15 K; (,) data at T = 298.15 K; (D,N)
data at T = 308.15 K; () Wilson correlation; ( ) VTPR prediction.

FIGURE 7. px1y1 Diagrams for the binary mixture {1-chloro-2-methylpropane

(1) + butyl ethyl ether (2)}: (h,j) experimental data at T = 288.15 K; (,) data at
T = 298.15 K; (D,N) data at T = 308.15 K; () Wilson correlation; ( ) VTPR
prediction.

FIGURE 8. px1y1 Diagrams for the binary mixture {2-chloro-2-methylpropane

(1) + butyl ethyl ether (2)}: (h,j) experimental data at T = 288.15 K; (,) data at
T = 298.15 K; (D,N) data at T = 308.15 K; () Wilson correlation; ( ) VTPR
prediction.

FIGURE 9. Plot of excess Gibbs energy, GE, against mole fraction for the binary
mixture {1-chlorobutane (1) + butyl ethyl ether (2)} from T = (288.15 to 308.15) K.

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D. Montao et al. / J. Chem. Thermodynamics 51 (2012) 150158

FIGURE 10. Plot of excess Gibbs energy, GE, against mole fraction for the binary
mixture {2-chlorobutane (1) + butyl ethyl ether (2)} at T = (288.15 to 308.15) K.

155

FIGURE 12. Plot of excess Gibbs energy, GE, against mole fraction for the binary
mixture {2-chloro-2-methylpropane (1) + butyl ethyl ether (2)} at T = (288.15 to
308.15) K.

The GE values are positive at the three temperatures in the systems containing 2-chlorobutane or 2-chloro-2-methylpropane,
while they are negative in the mixture with 1-chloro-2-methylpropane. Finally, GE values at T = 288.15 K are negative for the system
(1-chlorobutane + butyl ethyl ether) and at higher temperatures GE
curves for this system exhibit a sigmoidal shape, with positive GE
values located in the ether rich region. The temperature dependence of the excess Gibbs energies is small for all the mixtures,
GE values almost do not change for the mixture containing 2-chlorobutane, while they slightly increase when temperature rises for
the mixtures containing 1-chlorobutane, 1-chloro-2-methylpropane or 2-chloro-2-methylpropane.
The activity coefcients very close to unity and the small GE and
E
V values obtained for all the systems reveal a quasi-ideal thermodynamic behaviour that is due to the existence of a balance between two opposite energetic phenomena: the weakening of like
interactions and the formation of new ClO interactions between
unlike molecules, making that the studied properties show small
absolute values. This behaviour is similar to that of the mixtures
isomeric chlorobutane with methyl tert-butyl ether or diisopropyl
ether previously characterized.
4. VTPR model predictions

FIGURE 11. Plot of excess Gibbs energy, GE, against mole fraction for the binary
mixture {1-chloro-2-methylpropane (1) + butyl ethyl ether (2)} at T = (288.15 to
308.15) K.

the Wilson equation can be found in the supplementary material.

The excess Gibbs energies have been plotted in gures 912.

We have used the volume translated PengRobinson group contribution equation of state (VTPR model) to predict simultaneously
the densities and (vapour + liquid) equilibria of the mixtures studied here. This model combines the VTPR-EoS with the UNIFAC
group contribution method.
The VTPR equation of state is:

RT
aT

;
V c  b V cV c b bV c  b

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D. Montao et al. / J. Chem. Thermodynamics 51 (2012) 150158

TABLE 5
Properties of the pure compounds: critical data acentric factor, translation parameter, and PR-Twu a-function parameters.
Compound

Pc/kPa

Tc/K

Vc/(cm3  mol1)

c/(cm3  mol1)

1-Chlorobutane
2-Chlorobutane
1-Chloro-2-methylpropane
2-Chloro-2-methylpropane
Butyl ethyl ether

3688.23
3951.67
3989
3951.68
3039.750

542
520.6
527.05
507
531

312
305
305
295
390

0.218
0.3
0.2895
0.19
0.37710

7.8901
6.6453
4.2832
10.2783
7.5039

0.988925
0.947079
0.859223
0.109132
0.755636

0.75593
1.06718
1.00272
0.890767
0.726617

0.654863
0.870236
0.878194
3.52574
1.03005

TABLE 6
VTPR group interaction parameters.
n

anm/K

bnm

cnm/
K1

anm/K

bnm

cnm/
K1

1
1
2

2
3
3

439.8547
442.698
4.375

0.46183
0.52665
0

0
0
0

87.8717
112.4874
13.125

0.10659
0.22864
0

0
0
0

1: CH2; 2: CCl; 3: CH2O.

FIGURE 14. Plot of density against mole fraction for the binary mixture {2chlorobutane (1) + butyl ethyl ether (2)} from T = (283.15 to 313.15) K: ()
experimental data; ( ) VTPR prediction.

With respect to the translation parameter of the mixture, c, a

linear mixing rule is employed:

c
FIGURE 13. Plot of density against mole fraction for the binary mixture {1chlorobutane (1) + butyl ethyl ether (2)} from T = (283.15 to 313.15) K: ()
experimental data; ( ) VTPR prediction.

where the translation parameter, c, is dened as the difference between the volume calculated with the PengRobinson-EoS and the
experimental volume at a reduced temperature, Tr = 0.7 [13].
In the VTPR model, the following mixing rules for the parameters a and b, suggested by Chen et al. [34], are used:

a X aii GEres

xi
;
b
bii
A

where A = 0.53087 and GEres is calculated using the residual part of

the UNIFAC method.

PP
i

3=4
bij

xi xj bij ;



3=4
3=4
bii bjj
2

10

P
xi c i :

11

Properties of the pure compounds and group interaction parameters used in the VTPR calculations are collected in tables 5 and 6,
respectively, all these properties and parameters are directly taken
from Dortmund Data Bank [35].
In gures 1316, the predicted densities over the whole composition range together with the experimental densities are shown in
gures 58 the predicted pressure-composition diagrams along
with the experimental ones are graphically shown.
We have tested the accuracy of the VTPR predictions by comparing the densities, pressures and vapour-phase compositions obtained experimentally with the corresponding calculated values. In
table 7, the average deviations in density, pressure and vapour
phase composition are shown. The overall Dq average is
0.009466 g  cm3, being the predictions more accurate in the chlorobutane rich region; the best results are obtained for the mixture
containing 1-chlorobutane with an average Dq of 0.006886 g  cm3
while the less accurate predictions correspond to the mixture with
2-chlorobutane with an average Dq of 0.013312 g  cm3. Taking
into account the difculty of predicting this property, the density

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D. Montao et al. / J. Chem. Thermodynamics 51 (2012) 150158

TABLE 7
Average deviation in density, Dq, in vapour pressure, Dp, and in vapour phase
composition, Dy. Differences calculated between experimental data and VTPR model
predictions.
System

Dq/
(g  cm3)

Dp/
kPa

Dy

1-Chlorobutane + butyl ethyl ether

2-Chlorobutane + butyl ethyl ether
1-Chloro-2-methylpropane + butyl ethyl
ether
2-Chloro-2-methylpropane + butyl ethyl
ether
Overall average deviation

0.006886
0.013312
0.007985

0.077
0.173
0.120

0.0030
0.0039
0.0033

0.009679

0.309

0.0054

0.009466

0.170

0.0039

containing 1-chlorobutane with pressure and vapour-phase composition deviations 0.077 kPa and 0.0030 respectively, in this case,
the highest deviations between experimental and predicted values
are presented by the mixture 2-chloro-2-methyl-propane + butyl
ethyl ether with Dp = 0.309 kPa and Dy = 0.0054. These values
indicate that the VTPR model provides very satisfactory predictions
of the isothermal (vapour + liquid) equilibria of these systems.
5. Conclusions

FIGURE 15. Plot of density against mole fraction for the binary mixture {1-chloro2-methylpropane (1) + butyl ethyl ether (2)} from T = (283.15 to 313.15) K: ()
experimental data; ( ) VTPR prediction.

Densities within the temperature range (283.15 to 313.15) K

and (vapour + liquid) equilibria at three temperatures (T = (288.15,
298.15, and 308.15) K) are reported for the binary mixtures containing an isomeric chlorobutane (1-chlorobutane, 2-chlorobutane,
2-methyl-1-chloropropane, or 2-methyl-2-chloropropane) and butyl ethyl ether. The small absolute values obtained for both excess
volumes and excess Gibbs energies indicate a quasi-ideal thermodynamic behaviour of these systems. The experimental results presented in this work have been used to check the accuracy of the
predictions of density and (vapour + liquid) equilibria of the VTPR
model. The overall average deviations in density, vapour pressure
and vapour-phase composition are 0.009466 g  cm3, 0.170 kPa
and 0.0039 respectively. These results indicate that the VTPR model predicts satisfactorily these properties for the systems studied
here.
Acknowledgements
We are grateful for nancial assistance from Diputacin General
de Aragn (Platon Group, E-54) and Universidad de Zaragoza.
Appendix A. Supplementary data
Supplementary data associated with this article can be found, in
the online version, at doi:10.1016/j.jct.2012.02.039.
References

FIGURE 16. Plot of density against mole fraction for the binary mixture {2-chloro2-methylpropane (1) + butyl ethyl ether (2)} from T = (283.15 to 313.15) K: ()
experimental data; ( ) VTPR prediction.

predictions obtained with the VTPR model can be considered satisfactory. With respect to the VLE predictions, the overall Dp average
is 0.170 kPa and the corresponding overall average for Dy is
0.0039, the best predictions are obtained again for the mixture

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JCT-12-82