BRAZILIAN JOURNAL OF PETROLEUM AND GAS | v. 8 n. 4 | p.

127-137 | 2014 | ISSN 1982-0593

VAPOR-LIQUID EQUILIBRIUM CALCULATIONS FOR ALCOHOL AND

HYDROCARBON MIXTURES USING COSMO-SAC, NRTL, AND UNIQUAC
MODELS
a
Santos, D. 1; b Segtovich, I.; b Teixeira, F.; c Alvarez, V. H.; a Mattedi, S.

a
Universidade Federal da Bahia, Escola Politécnica, Salvador, BA, Brazil
b
Universidade Federal do Rio de Janeiro, Centro de Tecnologia, Escola de Química, Rio de Janeiro, RJ, Brazil
c
University of Alberta, Department of Agricultural, Food and Nutritional Science, Edmonton, AB, Canada

ABSTRACT
Vapor-Liquid equilibrium (VLE) data involving alcohols and hydrocarbons are relevant to the gas and oil
industry. Under certain circumstances, for instance, in the determination of the distribution of
components between phases in equilibrium, and physical properties of the fluids in reservoirs, the
predictions from the available models for hydrocarbon systems in the presence of flow-assurance
additives, such as alcohols, are, at times, insufficient. This study used the Conductor-like Screening Model-
Segment Activity Coefficient (COSMO-SAC) to predict liquid phase activity coefficients for the description
of VLE of seven binary systems containing alcohols and hydrocarbons, at low and high pressures (10-
2500kPa), and under temperatures ranging from 298-400K. The COSMO-SAC has a relatively simple
mathematical form and can be easily incorporated into a process simulation software. COSMO-SAC model
predictions in this work showed average absolute relative deviation (AARD) values ranging from 5.0% to
13.8%.

KEYWORDS
COSMO-SAC; VLE; alcohol; hydrocarbon

1
To whom all correspondence should be addressed.
Address: DEQ - Escola Politécnica - Universidade Federal da Bahia, Rua Aristides Novis, 2 – Federação - Salvador, BA, Brazil
Zip Code: 40210-630|Telephone & Fax: (55) 71 3283-9809 |e-mail: [email protected]
doi:10.5419/bjpg2014-0012

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1. INTRODUCTION The main objective of this study is to predict the

data from vapor-liquid equilibrium of systems
Thermodynamic modeling of phase equilibrium containing alcohols and hydrocarbons gathered
is of fundamental importance in the development from the literature (decane/butanol, butanol/
of the oil and gas industry. Experimental data of hexane, heptane/1-pentanol, ethanol/cyclohexane,
vapor-liquid equilibrium in binary systems involving isobutene/ethanol, pentane/ethanol, pentane/
alcohol and hydrocarbons at low pressure are methanol) using COSMO-SAC. Calculations using
usually required for the design of separation the commercial simulator Aspen Hysys v7.3 were
processes. Therefore, novel thermodynamic also performed for comparison. Calculations in this
models that are able to predict mixtures phase software used Peng-Robinson (PR) equation of
equilibrium may significantly reduce design time state for the vapor and liquid phases. NRTL and
and cost. UNIQUAC activity models were tested using the
available set of parameters from the simulator. The
Despite the relevance of studying systems seven binary VLE systems were studied at low and
containing hydrocarbons and alcohols for the oil high pressures (10-2500 kPa), and at temperatures
and gas industry, literature reports few works in the range of 298-400 K.
involving the topic. There is a lack of attention to
the study of thermodynamic models that describe
the behavior of these systems. Thermodynamic
modeling is of fundamental importance in the 2. METHODOLOGY
determination of reservoir composition,
distribution of components between phases in 2.1 The fundamental equation of phase
equilibrium, and physical properties of the fluids equilibrium
through numerical simulations. In such simulations,
equations of state are often applied and have A necessary condition for phase equilibrium is
demonstrated good results. Nevertheless, with the the equality of fugacity of each component in the
increasing complexity of new reservoirs – i.e. present phases.
higher pressure, porous media effect, and injection
flow assurance additives such as alcohols – the fˆiV  fˆi L (1)
predictions from the available models aren’t
always satisfactory (Pires et al., 2001). Where fˆi and fˆi are the fugacity of component
V L

In recent years, the scientific community has i at vapor and liquid mixtures, respectively.
studied a class of thermodynamic models for phase For components in the vapor phase:
equilibrium prediction, the COSMO-based
methods. These methods include the COSMO-RS
fˆiV  yi  ˆiV  P (2)
(Klamt & Schuurmann, 1993; Klamt, 1995; Klamt
et al., 1998) and its variants such as the COSMO-
Where yi is the molar fraction of component i in
SAC (Lin & Sandler, 2002; Lin et al., 2004; Wang et
vapor mixture, ˆi is fugacity coefficient and P is
V
al., 2007) and the COSMO-RS (Ol) (Grensemann &
Gmehling, 2005). Essentially, these methods pressure.
consider the liquid phase solution non-ideality
using molecular interactions derived from solvation For components in the liquid phase, the gamma
calculations based on quantum chemistry (activity coefficient) approach may be used
(ab initio). The COSMO-SAC model does not require (Equation 3):
estimation of parameters from experimental data,
therefore, it is a predictive model. It has been used  P V L dP 
fˆi L  xi   i  Pi sat  i sat  exp  
to provide acceptable predictions of vapor-liquid  sat RT  (3)
equilibrium (VLE) of mixtures. However, Hsieh and P 
Lin (2010) recently reported poor accuracy of the
Where xi is molar fraction of component i in
COSMO-SAC for the description of liquid-liquid
equilibrium (LLE). liquid mixture,  i is the activity coefficient of
sat
component i in liquid mixture, Pi is the vapor

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pressure of pure component i , i sat is the fugacity First, the tridimensional geometry of each
molecule must be determined by minimization of
coefficient of pure component i at saturation
configurational energy. These calculations were
condition, and V L is pure component i molar performed using the quantum chemistry software
ˆ is defined as follows:
volume.  ChemBioOffice (trial version). The quantum
i
mechanical calculations are necessary for the
ˆ  ˆiV determination of the geometric configuration of
 the atoms in the molecule that presents the lowest
 V L dP 
i P
(4)
i sat  exp    energy, knowing which atoms compose the
 P sat RT  molecules and how they are bonded. It is desired
to determine the angles and distances between the
The equilibrium pressure can, then, be atoms nuclei in the molecule in its most stable
calculated by the complete equilibrium equation configuration. This procedure is known as
(Equation 5): geometry optimization. The necessary calculations
for the determination of these data are available in
ˆ P  x  P sat
yi  (5) quantum chemistry software packages such as
i i i i
GAUSSIAN, TURBOMOLE, MOPAC, DMol3, and
The value ˆ was approximated to unity, which GAMESS (Gerber & Soares, 2010).
i
is often a good approximation for fluids at low After, the cavity volume, the total number of
pressure. This approximation is valid if the segments, and the sigma profile of each substance
compressibility factor for the mixture and for pure are calculated. Solvation calculations in a perfect
components, as well as the system’s pressure and conductor are performed, using the equilibrium
the pure components’ saturation pressures, are of geometry, to obtain the surface charge of the
comparable magnitudes (Rousseau, 1987). The desired substance. The ab initio parameters for the
activity coefficients were calculated with the compounds of the present work were obtained
COSMO-SAC model. following the recommendations provided by
Mullins et al. (2006) and Alvarez et al. (2011).
P   xi i Pi sat (6) More details about the theory can be found in the
i
work of Lin and Sandler (2002).
Bubble point pressure calculations were
The activity coefficient of the present species,
performed for different composition and
which are necessary for the vapor-liquid
temperatures to generate pressure versus
equilibrium calculations, can be determined from
composition phase envelope diagrams at given
the COSMO-SAC model using the sum of
temperatures.
combinatorial and residual contributions.
Vapor pressure for the pure components were
obtained from Antoine correlations available in ln  i  ln  ires  ln  icom (7)
NIST WebBook database (Lemmon et al., 2011).
The residual contribution is calculated from the
2.2 COSMO-SAC molecular solvation in a perfect conductor. The
charge distribution of the molecular surface, called
In the COSMO approach in modeling excess sigma profile, p( ) , is determined from quantum
Gibbs energy, the distribution of charges on the mechanics calculations. Molecular interactions in
surface of the cavity surrounding a molecule the liquid phase are assumed to be the sum of
immersed in a perfect conductor material is used contributions from the interactions of surface
as reference. The activity coefficient is obtained segment through selected charges.
based on the difference in energy for the molecule
from the state of immersion in the ideal conductor ln  ires  ni  pi ( m ) ln[ S ( m )  i ( m )] (8)
and the state of immersion in the real solution m
condition. The calculation of this difference in
energy is performed based on the charge density Where ni is the total number of surface segments
probability profile. in molecule i , pi ( m ) is the sigma profile for a

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molecule i ,  S ( m ) is the activity coefficient for a qi xi

i 
segment with charge density  m in solution, and  qj xj
j
(12)

i ( m ) is the activity coefficient for a segment

with charge density  m in the pure liquid. li  ( z / 2)(ri  qi )  (ri  1) (13)

ln  S or i ( m )  2.3 The σ-profile

   pS or i ( n ) S or i ( n )    The COSMO-SAC modeling considers the

  
 (9) molecule as composed of the atomic nuclei,
  ln     W ( m n )     electrons, and an external contact surface. This
 n    exp    
    surface delimits the molecule from the solvent, and
 
  RT 
presents an electrical charge induced by the nuclei
and electrons. For the construction of this surface,
Where W ( m n ) is the electrostatic interaction each atom is regarded as a nucleus centered on a
between two segments of charge density  m and sphere with a given radius, the surface then is
 n . The combinatorial contribution is based on constructed from the union of all spheres and a
posterior smoothing procedure. This simplified
the Staverman–Guggenheim model, it is calculated
approach is required for quantum mechanical
by considering the fraction of surface  i , volume calculations to obtain information on the
fraction  i , coordination number ( z  10 ), area substances, which will be used by the COSMO-SAC
parameters ( qi ), and volume parameters ( ri ) of model. It dismisses the need for experimental data
obtainment and parameter estimation procedures.
molecule i .
The attainment of required information can be
i z   divided in two steps. First, it is necessary to
ln  i com  ln  qi ln i  li  i
xi 2 i xi
x l j j (10) determine the tridimensional apparent charge
j distribution induced in the molecules’ surfaces.
Following, this information is interpreted in a two
ri xi
i  dimensional plot, called sigma profile. The sigma
 rj x j (11) profile is generated as a file which shows the
j probability distribution of a molecular surface
segment that has a specific charge density.

Figure 1. Sigma profile (Hydrocarbons).

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Figure 2. Sigma profile (Alcohols).

The sigma profiles generated for the substances because they are all commonly used in literature,
studied in this work are presented in Figures 1 and but they have different interpretations and
2. The horizontal axis represents the charge density limitations, as explained in the following lines.
induced in the molecules’ surfaces, these values
usually range from -0.025 to +0.025 (e/Å2). The Average absolute relative deviation (AARD) is
vertical axis represents the probability of a surface calculated by arithmetic mean of absolute values of
segment having a specific charge density multiplied relative deviations. These relative deviations are
by the molecule surface area. calculated by the difference between experimental
and predicted values, and divided by the
Figures 1 and 2 show that the sigma profiles are experimental values as a reference, giving a
similar among the solvents in each group. percentage value in relation to the experimental
Nevertheless, the values are very different value. This kind of measure is adequate to variables
between the two groups, as one can observe by expressed in absolute units, so that the result is not
looking at the different scales used for the chart of affected by the use of different unit systems. This
each group. In the same way that interactions measure is frequently used in phase equilibrium
between two molecules of different hydrocarbons literature to evaluate goodness of fit of
or different alcohols are similar to interactions thermodynamic models (Bosse & Bart, 2005; Hsieh
between two molecules in pure hydrocarbon or & Lin, 2009; Jia et al., 2012).
alcohol liquids. While interactions between
hydrocarbons and alcohols are different from the 100 n Pexp  Pcalc
interactions in the pure hydrocarbon or alcohol AARD %   P (14)
n i 1 exp
liquids. Therefore, noticeable deviations from ideal
solution behavior are expected along with the
This calculation is useful in comparisons
occurrence of vapor-liquid azeotropes.
between different works, and between a model
calculation accuracy and an application
2.4 Calculation Analysis
requirement.
The capability of the model was evaluated by
comparing calculated values and experimental data Correlation coefficient (  ) is a measure of the
for equilibrium pressures through three measures: degree of linear dependence between two
average absolute relative deviation, linear variables. In the context of evaluating goodness of
correlation, and coefficient of determination. The fit, it is defined as follows:
use of these three different measures is important

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n values between -1 and 1. Researchers usually

 (P exp  Pexp )( Pcalc  Pcalc ) consider a model to be satisfactory if the
 i 1
(15) correlation coefficient is greater than 0.9 (Schwaab
n n

 (P
i 1
exp  Pexp ) 2
 (P
i 1
calc  Pcalc ) 2 & Pinto, 2007). However, if its value is low, it may
indicate poor quality of model, as well as excessive
experimental variance.
The correlation coefficient can be used to
measure the degree of linear dependence between The coefficient of determination, also referred
calculated and experimental values. If the expected to as captured variance, R 2 adj (Equation 16),
value for the residuals statistical distribution is represents the fraction of total variation among the
zero, i.e. the residuals are equally expected to be experiments that can be explained by the model. It
positive or negative, this measure can be used to is calculated by comparing model calculation
analyze the goodness of fit between model and variance to global variance of experimental values.
data. The correlation coefficient may assume
Calculation variance is the sum of square
residuals, SSE (Equation 17), divided by the degree
of freedom of the model evaluation problem.
Global variance is the sum of the squared
difference between each experimental values and
the mean of all experimental values, SST (Equation
18), divided by the number of experiments less
one. This approach naturally penalizes models with
more parameters (Montgomery & Runger, 2003).

SSE / (n  p)
R 2 adj  1  (16)
SST / (n  1)

Figure 3 Pressure x composition phase diagram for SSE   ( Pexp  Pcalc )2 (17)
the system: butanol/decane at 358.2 K, 373.2 K,
388.2 K as function of butanol molar fraction.
Experimental data from Bernatová et al., (1992).

SST   ( Pexp  P )2
Model calculation from this work.
(18)

The coefficient of determination value may

become negative if the total variance is too low,
indicating poor exploration of the controlled
variables domain. In this context, having a constant
value equal to the mean of the measured variable
values would be better than using the models’
calculation in the referred domain.

3. RESULTS AND DISCUSSION

Figure 4. Pressure x composition phase diagram for Figures 3 to 9 describe the vapor-liquid
the system butanol/hexane at 298.15 K as function equilibrium behavior of seven binary mixtures of
of butanol molar fraction. Experimental data from alcohols and hydrocarbons, for different
Rodriguez et al. (1993). Model calculation from this temperatures, as plots of equilibrium pressures
work. versus phase composition, as predicted by the
COSMO-SAC model. COSMO-SAC is a predictive

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model based on quantum chemistry calculations. It

has strategic importance for it does not require
parameter estimation over VLE experimental data.
The necessary sigma profiles are generated from
pure compounds’ charge density obtained from
quantum mechanical calculations. Predictions show
relevant qualitative results. However, quantitative
descriptions depend on type of application in use.
For instance, for conceptual preliminary design of
distillation operations, predictions may be
considered quantitatively satisfactory for most
systems. Figures 6, 8, and 9 are good examples of
the model’s merit. The model was able to predict
azeotropic mixture formation within 0.05 molar Figure 5 Pressure x composition phase diagram for
fraction error, although the pressure was the system heptane/1-pentanol at 348.2 K, 358.2 K,
underestimated by roughly 10% along the whole 368.2 K as function of heptane molar fraction.
concentration range. Lower than experimental Experimental data from Machova et al. (1988).
pressure calculated values indicate general Model calculation from this work.
underprediction of the activity coefficients. The
accurate prediction of the azeotropic composition
indicates correct evolution of the activity
coefficient values of each species in both phases
with respect to the components’ molar fractions.

The methodology might be refined for higher

pressure systems by removing the low pressure
approximation of  ˆ to unity. This can be
i
accomplished by using an equation of state for the
gas phase correction and an accurate correlation
for the liquid molar volume. That would also
require an evaluation of different mixing rules, e.g.
the Wong-Sandler mixing rule, and estimation of Figure 6. Pressure x composition phase diagram for
the system ethanol/ciclohexane at 298.2 K as
interaction parameters. The activity coefficient
function of ethanol molar fraction. Experimental
model might be refined by improving quantum
data from Coto et al. (1995). Model calculation
calculation tools utilized to generate charge density from this work.
profiles.

Table 1 presents the average absolute relative

deviation (AARD), the correlation and the
coefficient of determination calculated using the
COSMO-SAC model. Calculated average absolute
relative deviations were between 5.7% and 13.1%,
which are close to values obtained for similar
models in literature (COSMO-SPACE and
COSMO-RS) for similar systems: from 0.2% to 20%
(Bosse & Bart, 2005).

Figure 10 presents predicted values versus

experimental values of equilibrium pressure for all
systems studied. The three lines represents the Figure 7. Pressure x composition phase diagram for
base line for expected values, and limits of 10% the system isobutane/ethanol 363.5 K as function
of isobutane molar fraction. Experimental data
relative deviation for higher or lower pressures.
from Zabaloy et al. (1994). Model calculation from
Correlation values were higher than 0.96 for all this work.

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Table 1. Quality of prediction analysis for COSMO-SAC.

Components T [K] Pressure range [bar] Pressure range [bar] AARD [%]  R 2 adj
358.2 0.05 - 00.28 0.0509 - 0.2763 7.29 0.984 0.954
Butanol/Decane 373.2 0.09 - 00.52 0.0956 - 0.5215 6.34 0.991 0.968
388.2 0.16 - 00.92 0.168 - 0.9248 5.77 0.995 0.977
Butanol/Hexane 298.2 0.17 - 00.20 0.17875 - 0.20174 4.99 0.966 0.881
348.2 0.07 - 00.49 0.0732 - 0.4879 9.29 0.982 0.924
Heptane/1-Pentanol 358.2 0.12 - 00.68 0.1212 - 0.6807 7.31 0.989 0.958
368.2 0.19 - 00.93 0.1937 - 0.9308 6.07 0.991 0.957
Ethanol/Ciclohexane 298.2 0.07 - 00.19 0.0791 - 0.1864 12.23 0.972 0.558
Isobutane/Ethanol 363.5 3.38 - 16.71 3.38 - 16.71 9.07 0.991 0.937
372.7 2.24 - 06.80 2.241 - 6.843 12.73 0.973 0.733
Pentane/Ethanol 397.7 4.82 - 12.01 4.826 - 12.011 9.95 0.967 0.788
422.6 9.64 - 19.63 9.642 - 19.629 8.46 0.985 0.794
372.7 3.47 - 08.46 3.471 - 8.456 13.08 0.984 0.662
Pentane/Methanol 397.7 7.29 - 15.18 7.295 - 15.117 11.51 0.979 0.539
422.6 13.74 - 25.27 13.748 - 25.276 10.57 0.984 0.542
AARD is the average absolute relative deviation;  is the linear correlation; R 2 adj is the adjusted coefficient of
determination

Table 2. Quality of calculation analysis for UNIQUAC and NRTL.

UNIQUAC NRTL
Components T [K] Pressure range [bar]
AARD [%] AARD [%]
358.2 0.05 - 00.28 2.77 1.97
Butanol/Decane 373.2 0.09 - 00.52 3.08 1.32
388.2 0.16 - 00.92 4.38 3.03
Butanol/Hexane 298.2 0.17 - 00.20 4.34 3.69
348.2 0.07 - 00.49 6.62 6.20
Heptane/1-Pentanol 358.2 0.12 - 00.68 5.16 5.02
368.2 0.19 - 00.93 3.98 4.08
Ethanol/Ciclohexane 298.2 0.07 - 00.19 3.76 3.56
Isobutane/Ethanol 363.5 3.38 - 16.71 32.41 8.38
372.7 2.24 - 06.80 1.63 1.50
Pentane/Ethanol 397.7 4.82 - 12.01 7.66 6.39
422.6 9.64 - 19.63 21.71 17.81
372.7 3.47 - 08.46 5.16 6.09
Pentane/Methanol 397.7 7.29 - 15.18 12.52 13.84
422.6 13.74 - 25.27 68.88 72.66
AARD is the average absolute relative deviation.
Available interaction parameters from simulator were used (Table 3).
systems and temperatures studied. However, most Table 2 presents average absolute relative
predicted values are located below the base line deviations for the calculations with UNIQUAC and
due to a prediction bias for equilibrium pressures NRTL models. AARD values ranged from 4.5% to
lower than experimental. Due to the presence of over 60%. The errors for the best calculations with
bias, linear correlation is not a strong measure of UNIQUAC and NRTL were somewhat smaller than
quality of the model predictions, another measure those from COSMO-SAC predictions, but for these
should be analyzed as the adjusted coefficient of calculations to be possible, two estimated
determination. Calculated coefficient of parameters were necessary. It is important to note
determination values were between 0.50 and 0.98 that the available set of parameters from the
for all systems, except butanol/hexane, in which it software simulator were used (summarized in
was negative because of the availability of too few Table 3), while parameters estimated by
experimental data points, as explained before. correlating the current experimental data at each

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Figure 8 Pressure x composition phase diagram for Figure 9. Pressure x composition phase diagram for
the system pentane/ethanol at 372.7 K, 397.7 K, the system pentane/methanol at 372.7 K, 397.7 K,
422.6 K as function of pentane molar fraction. 422.6 K as function of pentane molar fraction.
Experimental data from Campbell et al. (1987). Experimental data from Wilsak et al., (1987). Model
Model calculation from this work. calculation from this work.

temperature would results in lower AARD. For the

system containing methanol at the highest
temperature studied (422.6K), the AARD for
pressure calculation was higher than 60% for both
NRTL and UNIQUAC models. This indicates a poor
capability of the UNIQUAC and NRTL models to
calculate activity coefficient at different
temperatures with a single set of parameters. The
COSMO-SAC model prediction AARD was lower
than 11% for the three temperatures for this
system, showing stable reliability at different
temperatures.
Figure 10. Comparison of predicted values by
COSMO-SAC model and experimental values for
equilibrium pressure for all systems studied in this
work.

Table 3. UNIQUAC and NRTL models binary interaction parameters.

UNIQUAC UNIQUAC NRTL NRTL
Components . -1 . -1 . -1 . -1
A12 (J mol ) A21 (J mol ) A12 (J mol ) A21 (J mol )
Butanol/Decane 502.24 -91.59 1465.82 1229.06
Butanol/Hexane 968.65 -327.30 1743.44 -99.96
Heptane/1-Pentanol -282.37 720.62 -38.41 1372.18
Ethanol/Ciclohexane 1008.92 -117.32 1253.43 545.70
Isobutane/Ethanol 1693.52 -812.51 166.69 1781.96
Pentane/Ethanol 913.58 -94.61 1143.72 477.38
Pentane/Methanol 1385.51 32.78 1053.57 1164.47

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4. CONCLUSIONS Bosse, D.; H.-J. Bart. Binary Vapor-Liquid

Equilibrium Predictions with COSMOSPACE,
The present work evaluated vapor-liquid Industrial & Engineering Chemistry Research v. 44,
equilibrium data for systems involving alcohols and p. 8873-8882, 2005.
hydrocarbons using the COSMO-SAC model. The http://dx.doi.org/10.1021/ie0487991
quality of prediction analysis showed the degree of
Campbell, S.W.; Wilsak, R.A.; Thodos, G. (Vapor
adequacy of the model to describe the
+ Liquid) Equilibrium Behavior of (n-Pentane +
experimental data. Average absolute relative
Ethanol) at 372.7, 397.7 and 422.6 K. The Journal
deviation values may be used as reference for the
of Chemical Thermodynamics v. 19, p. 449-460,
utilization of this model in applications, depending
upon the required accuracy. For higher accuracy 1987. http://dx.doi.org/10.1016/0021-9614(87)90142-X
predictions, more refined quantum calculations for Coto, B.; Pando C.; Rubio R. G.; Renuncio J.A. R.
the sigma profile may be necessary. Calculations Vapour-liquid equilibrium of the ethanol–propanal
with NRTL and UNIQUAC were performed for system. Journal of Chemical Society Faraday
comparison, using a commercial simulator. Transactions v. 91, p. 273-278, 1995.
Performance results were similar. They performed http://dx.doi.org/10.1039/ft9959100273
better than COSMO-SAC in some temperatures due
to the advantage of using regressed parameters. Grensemann, H.; Gmehling J. Performance of a
Nonetheless, performed poorly at some other Conductor-Like Screening Model for Real Solvents
temperatures due to low potential for Model in Comparison to Classical Group
extrapolation from using a single set of Contribution Methods. Industrial & Engineering
parameters. Chemistry Research v. 44, p. 1610–1624, 2005.
http://dx.doi.org/10.1021/ie049139z

Gerber, R.P.; Soares, R.P. Prediction of Infinite-

ACKNOWLEDGEMENTS Dilution Activity Coefficients Using UNIFAC and
COSMO-SAC Variants. Industrial & Engineering
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