Kinetic Study on the

Homogeneous Esterification
of Acetic Acid with Isoamyl
Alcohol
M. DUQUE-BERNAL,1 J. D. QUINTERO-ARIAS,1 W. OSORIO-VIANA,1 I. DOBROSZ-GÓMEZ,2
J. FONTALVO,1 M. Á. GÓMEZ-GARCÍA1
1
Grupo de Investigación en Aplicación de Nuevas Tecnologı́as, Laboratorio de Intensificación de Procesos y Sistemas Hı́bridos,
Departamento de Ingenierı́a Quı́mica, Facultad de Ingenierı́a y Arquitectura, Universidad Nacional de Colombia—Sede
Manizales, Cra 27 No. 64-60, Manizales, Apartado Aéreo 127, Colombia
2
Grupo de Investigación en Aplicación de Nuevas Tecnologı́as, Laboratorio de Intensificación de Procesos y Sistemas Hı́bridos,
Departamento de Fı́sica y Quı́mica, Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Colombia—Sede
Manizales, Cra 27 No. 64-60, Manizales, Apartado Aéreo 127, Colombia
Received 23 January 2012; revised 16 April 2012; accepted 16 April 2012
DOI 10.1002/kin.20737
Published online 20 November 2012 in Wiley Online Library (wileyonlinelibrary.com).

ABSTRACT: The liquid-phase esterification of acetic acid and isoamyl alcohol has been studied
to develop a kinetic model using a sequential experimental design based on the divergence
criterion. Data come from batch reactor experiments, performed in the temperature range
of 316–363 K. Discrimination among 36 possible kinetic models, written in terms of activity,
mole fractions, and molar densities, is possible through the deviance information criterion, as
estimated by a Markov chain Monte Carlo technique. The obtained results indicate a negligible
heat of reaction and a clear autocatalytic effect of acetic acid on the esterification rate. 
C 2012

Wiley Periodicals, Inc. Int J Chem Kinet 45: 10–18, 2013

INTRODUCTION ity of applying efficient chemical processes to obtain

Between the years 2000 and 2011, the world ethanol
production, mostly by fermentation of glucose-rich
substrates, increased from 29.9 to 86.5 GL [1,2].
Nearly 5 L of fusel oil are generated for each 1000 L of
ethanol produced. Isoamyl alcohol accounts for more
than 60% (mass fraction) of the alcohol mixture in
fusel oil [3]. This situation started to motivate both
industrial and academic groups to study the possibil-
Correspondence to: M. Á. Gómez-Garcı́a; e-mail: magomez@
unal.edu.co.
c 2012 Wiley Periodicals, Inc.
more valuable derivates. One of them is the synthesis
of isoamyl acetate by esterification of acetic acid with
isoamyl alcohol. This reaction is known as a reversible
one. Normally, it is performed in the liquid phase, using
acids as catalysts. Owing to the generation of water, a
quaternary mixture with several distillation azeotropes
and limited solubility is obtained in this condensation
reaction [4]. Several papers have already reported some
kinetic data on the synthesis of isoamyl acetate by es-
terification in the presence of ion exchange resins [5,6]
and enzymes [7]. However, to our knowledge, no ki-
netic model has been developed for the uncatalyzed
reaction.
 HOMOGENEOUS ESTERIFICATION OF ACETIC ACID WITH ISOAMYL ALCOHOL 11

Table I Experimental Runs Used in the Study of the Homogeneous Reaction

Reagents Loaded
(Mole Fraction)
Mean Value Variation Total Run Conversion at the
Run of T (K) in T (K)a Acid Alcohol Time (h) End of the Runb
R1 315.40 0.69 0.664 0.336 309.67 62.1
R2 315.82 0.13 0.336 0.664 309.67 41.5
R3 361.34 0.31 0.671 0.329 58.58 80.1
R4 362.12 0.44 0.340 0.660 94.26 75.5
R5 332.37 0.20 0.743 0.257 204.00 87.6
R6 332.45 0.13 0.2232 0.777 204.02 53.9

Runs R1–R4 were performed according to a 22 factorial design.

a
Computed as 1.96 times the standard deviation of measured values along the experimental run.
b
Not all experimental runs reached a state of chemical equilibrium.

In this study, a sequential experimental design
has been used to develop a kinetic model in the
temperature range of 316–363 K. Following a literature
survey on models used for similar esterification reac-
tions, a total of 36 kinetic models were fitted and com-
pared in statistical terms using a Bayesian approach.
This involved the exploration of the a posteriori proba-
bility distribution of model parameters using a Markov
chain Monte Carlo technique developed by Laine et al.
[8,9]. A similar technique has been used by other au-
thors to assess parameter uncertainty in a kinetic model
for the esterification of both neopentyl glycol and pro-
pionic acid [10]. Here, we use it to discriminate the
best among all 36 kinetic models considered.
EXPERIMENTAL
Reaction experiments were carried out during ca. 58–
309 h (runs of different periods) in a magnetically
stirred batch reactor with a temperature jacket and a
reflux condenser. The temperature of the jacket was
fixed to the desired value, and the current temperature
of the reaction mixture was controlled using thermo-
couple.
First, the cold reactor was loaded with glacial acetic
acid (Panreac) and heated to the reaction temperature
through the jacket; preheated synthesis-grade isoamyl
alcohol (Merck) was then added to the reactor. Reagent
masses were noted with a precision of 0.2 g and were
chosen to fill a volume of approximately 120 mL. Sam-
ples of 0.4–0.5 mL (20–60 per experimental run) were
taken through a stainless steel needle, attached to 1-mL
disposable syringes. They were stored in ice and ana-
lyzed three times by automatic titration with standard-
ized 0.1 N NaOH to find the mass fraction of acetic
acid, hereafter called acidity. Thus, the experimental
values of acidity, as a function of time, were collected
in each experimental run.
Some samples were also analyzed by gas chro-
matography equipped with a flame ionization detector
(FID), and no quantifiable peaks of other substances
were found. However, the formation of isoamyl acetate
was confirmed due to the consumption of acetic acid
and isoamyl alcohol. Hence, no secondary reactions
are considered in this study.
Six experimental runs were conducted with this ex-
perimental setup, at which the temperature and the
initial alcohol to acid molar ratio were varied (see
Table I). The first four runs (R1–R4) were distributed
according to a preliminary 22 factorial design, whereas
conditions for the last two experimental runs (R5 and
R6) were chosen to maximize the divergence criterion
among those models that so far had given a better fit in
a preliminary regression using data from R1 to R4. Ex-
perimental data are presented in Fig. 1. The divergence
criterion in sequential experimental designs allows a
better model discrimination with a reduced number of
experimental runs [11].
MATHEMATICAL MODELING
Kinetic Models for the Esterification
Reaction
The esterification reaction of acetic acid with isoamyl
alcohol is an equilibrium-limited chemical reaction:
CH3 COOH + (CH3 )2 CHCH2 CH2 OH
↔ CH3 COOCH2 CH2 CH(CH3 )2 + H2 O
Although the mechanism of such reactions is well
known [12], a literature survey shows that different

International Journal of Chemical Kinetics DOI 10.1002/kin.20737

12 DUQUE-BERNAL ET AL.

70

60

50

R5
Acidity, %

40 R1
R3
30

20

R2
10
R6
R4
0
0 50 100 150 200 250 300 350

Reaction time, h
Figure 1 Experimental data for the homogeneous esterification of acetic acid with isoamyl alcohol.

kinetic models have been proposed to correlate kinetic [11]:

data [13–20]. In general, reported rate laws can be
written as in Eq. (1):
 
φE × φW
rhom = k1 × φHAc
α
× φHAc × φROH −
Keq (T )
Based on Eq. (1), several kinetic models with ad-
justable parameters can be obtained to represent the
rate of the considered esterification reaction. In Eq. (1),
φ denotes a concentration variable, typically the mole
fraction, molar density, or activity of each substance
involved in the reaction. Owing to the differences in
the molar densities of pure substances, the three ap-
proaches are not equivalent. Furthermore, if consid-
ering only a nonrandom two liquids (NRTL) activity
coefficient model (see the Appendix) for the compu-
tation of activities in the liquid phase, it is possible to
say at first that there are three different choices for φ
in the kinetic models. Second, exponent α in Eq. (1)
represents the autocatalytic effect of acetic acid in the
esterification reaction. Theoretically, it can be equal
to 0 (no autocatalytic effect), 1.0 (autocatalysis due to
nondissociated acid), or 0.5 (autocatalysis due to dis-
sociated acid) [21]. As a fourth option, exponent α may
be considered as an adjustable parameter in the rate law
expression. Typically, the rate constant k1 presents an
Arrhenius-type dependent on temperature and can be
expressed as in Eq. (2) with two adjustable parameters
 
Ea 1 1
ln k1 (T ) = ln k0 (T0 ) − × − (2)
R T T0
where T0 is a reference temperature, in this case
(1)
363.15 K and Ea is the activation energy for the re-
action. On the other hand, the equilibrium constant
Keq in Eq. (1) may be estimated from either a correla-
tion found by Wyczesany from a reinterpretation of the
scarce data available in the literature for this reaction
[22], or it can be regarded as an adjustable parameter
itself. In the last case, it can be either assumed to be
temperature independent or expressed as in Eq. (3),
which has two adjustable parameters and is derived
from Van’t Hoff’s equation when a constant heat of
reaction Hrxn is assumed:
 
Hrxn 1 1
ln Keq (T ) = ln Keq (T0 ) − × − (3)
R T T0
Thus, there are three choices for the equilibrium
constant. It must be noticed that, as pointed out by
Wyczesany [22], thermochemical data are not reliable
to estimate the equilibrium constant in esterification
reactions.
Therefore, in Eq. (1), three possibilities for φ, four
choices for exponent α, and another three independent
cases for the equilibrium constant, Keq , were consid-
ered. Thus, 36 kinetic models, listed in Table II, will be
compared on the basis of experimental data to describe

International Journal of Chemical Kinetics DOI 10.1002/kin.20737

 HOMOGENEOUS ESTERIFICATION OF ACETIC ACID WITH ISOAMYL ALCOHOL 13

Table II List of Kinetic Models for the Homogeneous Esterification Reaction Obtained as Variations from Parameters
in Eq. (1)
−
→
Models Keq α Adjustable Parameters ( θ )
M1x, M1a, M1c Wyczesany’s correlation [22] 0 ln k0 (T0 )
M2x, M2a, M2c 0.5 ln k0 (T0 );Ea
M3x, M3a, M3c 1.0 ln k0 (T0 );Ea
M4x, M4a, M4c Adjustable Ea
M5x, M5a, M5c Eq. (3) (adjustable) 0 ln k0 (T0 );Ea ; ln Keq (T0 );Hrxn
M6x, M6a, M6c 0.5 ln k0 (T0 );Ea ; ln Keq (T0 );Hrxn
M7x, M7a, M7c 1.0 ln k0 (T0 );Ea ; ln Keq (T0 );Hrxn
M8x, M8a, M8c Adjustable ln k0 (T0 );Ea ; ln Keq (T0 );Hrxn ; ln α
M9x, M9a, M9c Adjustable and independent of T 0 ln k0 (T0 );Ea ; ln Keq
M10x, M10a, M10c 0.5 ln k0 (T0 );Ea ; ln Keq
M11x, M11a, M11c 1.0 ln k0 (T0 );Ea ; ln Keq
M12x, M12a, M12c Adjustable ln k0 (T0 );Ea ; ln Keq ; ln α
Models M1x to M12x use mole fractions as concentration variables, whereas models M1a to M12a use an NRTL activity coefficient model
(see the Appendix), and models M1c to M12c use molar densities in mol/L.

the rate of reaction between acetic acid and isoamyl
alcohol.
Objective Function
Using the observed values of acidity as a function of
time,yobs (t), collected in six experimental runs, a re-
gression analysis was made for each model presented
in Table II. In a Bayesian approach, the a posteriori
probability of the adjustable parameter vector θ in
model Mj was evaluated [23]. Assuming a normally
distributed error for acidity and assigning a Gaussian
prior to the estimated parameters, this probability is
given by Eq. (4) [24]:
p(θ |
yobs , Mj ) = constant
× exp(−[SData (θ ) + SPrior (θ )])
where SData (θ ) and SPrior (θ ) represent the sum of
squares on the data and on the prior, respectively. If
additionally it is assumed that the error on acidity data
follows a normal probability distribution with standard
relative deviation σrel = 0, 016 (as inferred from ex-
perimental data), the sum of squares on the data can be
written as in Eq. (5):
 2
1  yobs,u − ycalc,u (θ) 
N
SData (θ ) = 2
(5)
2σrel u=1
yobs,u
where ycalc,u denotes the calculated values for acidity
using a given model, yobs,u corresponds to the measured
value of acidity, and the sum goes along the values of
all experimental runs for one given model.
The collected data in this study allow the use of a
noninformative prior on all model parameters, except
for the heat of reaction. The latter is due to the fact
that only runs R3 and R4 were performed near to the
chemical equilibrium. As stated before, thermochem-
ical data are inadequate to estimate such parameter
in esterifications [22]. However, using the information
of other studies on similar esterifications reactions of
acetic and lactic acid with alcohols of 1–5 carbon atoms
[15,16,18–22,25], it was found that a Gaussian prior
with mean 1 and standard deviation of 20 kJ/mol can
be assigned to the heat of reaction. Hence, the sum of
squares on the prior is given by Eq. (6).
⎧
⎪0
⎪
⎪
⎪
⎪ ifHrxn is not a model parameter
⎪
⎨
Sprior (θ ) = 1  Hrxn 2 (6)
⎪
⎪
⎪
⎪
⎪
⎪ 2 20 kJ/mol
(4) ⎩
ifHrxn is a model parameter
The a posteriori probability distribution of param-
eters, as given by Eqs. (4)–(6) may be sampled by
means of Monte Carlo Methods [24]. It is also useful
to have a log-likelihood function which minimization
gives the maximum likelihood estimates of fitted pa-
rameters. This function is a sum of squares as given by
Eq. (7).
LML (θ ) = SData (θ ) + Sprior (θ )
(7)
Regression Algorithm
Initially, each set of model parameters was sepa-
rately fitted minimizing Eq. (7) with the Levenberg–
Marquardt algorithm. Then, the models were linearized
around the minimum to evaluate the marginal confi-
dence intervals and covariance matrix for parameters
on each model [11]. However, this approach presents

International Journal of Chemical Kinetics DOI 10.1002/kin.20737

14 DUQUE-BERNAL ET AL.
the following two difficulties: (1) There is no warranty
that a global minimum has been found and (2) the
linearization may lead to under- or overestimated confi-
dence intervals [26]. Thus, the parameter values found
in this way were taken as initial values in a Markov
chain Monte Carlo sampling [23] of Eq. (4) using a
delayed rejection adaptive Monte Carlo (DRAM) al-
gorithm. Computations were made in the free MatLab
toolbox DRAM mcmcstat [27]. A separate Markov
chain was launched for each model, and its conver-
gence was each time verified by Geweke’s criterion.
The resulting Markov chains were used to evaluate
the deviance information criterion (DIC) applied for
model comparison [28]. Upon repetition of compu-
tations, the change in the estimated DIC was below
2%, which also indicates convergence of the Markov
chains.
Criteria for Model Comparison
It is a usual practice in kinetic studies to use the corre-
lation coefficient or the value of an objective function
criterion for model selection. However, such goodness-
of-fit statistics suffers from the drawback of overcor-
relation, since complex models are more prone to fit
the experimental data [26]. The DIC statistic does not
suffer from this drawback, but its calculation is com-
putationally intensive. A simple statistic that accounts
for the number of adjustable parameters is the ad-
justed correlation coefficient, which is a modification
of the correlation coefficient raj2 [29]. In this study, a
linear relationship between the smallest adjusted cor-
relation coefficient per experimental run and the DIC
was found. Therefore, for each model, an adjusted cor-
relation coefficient was computed with the individual
data of each experimental run and the smallest of the
obtained values was taken as the model correlation co-
efficient. Such a linear relationship suggests that the
smallest raj2 value can be used for further studies as a
goodness-of-fit statistic during the stages of sequential
experimental design, where it is not practical to launch
time-consuming computations to estimate DIC values.
It should be warned that when an experimental run is
subject of great systematic error, its corresponding raj2
value for each model can be too low, and this may
render the statistic inadequate for model comparison.
RESULTS AND DISCUSSION
Goodness-of-Fit Statistics
Using the algorithm proposed in the preceding, inde-
pendent regressions for the 36 considered models have
International Journal of Chemical Kinetics
been performed and the corresponding goodness-of-fit
statistics have been computed. Table III lists all con-
sidered models, where the most appropriate ones are in
bold. To illustrate how models provide a better fit, par-
ity plots for acidity are provided in Fig. 2. It should be
noticed that there are no intermediate values of acidity
available in these plots, since reactions were launched
either with excess isoamyl alcohol or excess acetic
acid, but no stoichiometric feed was used.
Analysis and Model Selection
Regarding the equilibrium constant, the DIC values in
Table III show that the most probable models are those
obtained using Eq. (3). However, their DIC values are
comparable to those models at which a temperature
independent equilibrium constant has been assumed.
In particular, the DIC values, which have been es-
timated within a 2% margin of uncertainty, indicate
models M8x and M12x as equally probable given the
evidence of the experimental data. Both models are
written in terms of mole fractions, and the only differ-
ence between them is the assumption of a negligible
heat of reaction in model M12x, which is adjustable
in model M8x. The collected data do not reject the
hypothesis of a temperature independent equilibrium
constant for the temperature interval of 313–363 K.
We believe that this could be related to the fact that ex-
perimental runs at low temperatures were not allowed
to reach the state of chemical equilibrium (it is esti-
mated that this would have taken more than 50 days).
Consequently, the information is insufficient to either
confirm or reject the hypothesis of a negligible heat of
reaction.
Here, the list of 36 models has been reduced to two
alternatives (M8x and M12x). Further experiments can
be conducted to make the final choice. However, since a
commonly accepted assumption in the literature is that
of a negligible heat of reaction, we apply Ockham’s
rule to select model M12x as the rate law expression.
Model Parameters for the Chosen Model
Hypothesis tests on the Markov chain indicate that the
probability distribution of model M12x parameters, as
obtained by the DRAM algorithm, is unimodal and
approximately Gaussian. This means that the com-
plete information about model parameters is speci-
fied by their mean values (Table IV) and marginal a
posteriori distribution plots (Fig. 3). Correlation coef-
ficients among pairs of variables, computed from the
estimated covariance matrix, indicate that the only rel-
evant correlation is between ln k0 and ln α (correlation
DOI 10.1002/kin.20737
 HOMOGENEOUS ESTERIFICATION OF ACETIC ACID WITH ISOAMYL ALCOHOL 15

Table III Goodness of Fit Statistics for the Homogeneous Rate of Reaction Modelsa
Number of LML Run with
Type Model Keq α Parameters [Eq. (7)] 2
Lowest raj 2
Lowest raj DIC

Kinetic law with activity M1a Ref. [22] 0 2 25183.8 1 −0.1274 5.933
as concentration M2a 0.5 2 9821.7 1 0.5356 2.296
variable M3a 1 2 2171.4 5 0.8897 0.510
M4a α 3 538.2 5 0.9763 0.125
M5a Eq. (3) 0 4 17624.7 1 0.0310 4.100
M6a 0.5 4 9245.6 1 0.4790 2.165
M7a 1 4 2097.4 1 0.8977 0.488
M8a α 5 334.7 5 0.9870 0.078
M9a Keq 0 3 22540.4 1 −0.1785 5.242
M10a 0.5 3 9403.9 1 0.5080 2.217
M11a 1 3 2124.7 5 0.8930 0.497
M12a α 4 335.7 5 0.9866 0.079
Kinetic law with M1x Ref. [22] 0 2 26013.7 3 −0.2307 6.178
mole fraction as M2x 0.5 2 8436.7 3 0.5693 2.003
concentration variable M3x 1 2 951.8 3 0.9414 0.219
M4x α 3 307.3 3 0.9829 0.072
M5x Eq. (3) 0 4 15067.2 1 0.2800 3.488
M6x 0.5 4 6651.3 1 0.6504 1.560
M7x 1 4 779.3 5 0.9568 0.178
M8x α 5 237.3 5 0.9895 0.056
M9x Keq 0 3 19948.4 1 −0.0068 4.641
M10x 0.5 3 6874.7 1 0.6570 1.618
M11x 1 3 798.9 5 0.9493 0.184
M12x α 4 239.1 5 0.9882 0.057
Kinetic law with molar M1c Ref. [22] 0 2 14246.1 3 0.3575 3.340
density (mol/L) as M2c 0.5 2 2056.3 3 0.9197 0.477
concentration variable M3c 1 2 2529.5 1 0.8219 0.580
M4c α 3 1002.6 1 0.9753 0.231
M5c Eq. (3) 0 4 8613.1 1 0.5649 2.006
M6c 0.5 4 1056.3 3 0.9631 0.246
M7c 1 4 1364.6 1 0.9197 0.313
M8c α 5 321.2 5 0.9874 0.076
M9c Keq 0 3 9971.6 1 0.5596 2.327
M10c 0.5 3 1058.4 3 0.9637 0.246
M11c 1 3 1731.1 5 0.9871 0.398
M12c α 4 330.7 6 0.9903 0.078
a
The models presenting the best adjusted correlation coefficient are in bold.

60 Model M8a
Model M8x
Calculated acidity (%)

50 Model M8c
40

30

20

10
10 20 30 40 50 60
Measured acidity (%)

Figure 2 Parity plots for acidity with all 36 kinetic models (left) and with three of the most likely models according to the
DIC (right).

International Journal of Chemical Kinetics DOI 10.1002/kin.20737

16 DUQUE-BERNAL ET AL.

ln [k 0 (T 0 )] Ea

1.35 1.4 1.45 1.5 61.5 62 62.5 63

ln [Keq] ln [α]

1.4 1.6 1.8 2 0.16 0.18 0.2 0.22

Figure 3 Frequency histograms for the parameters of the M12x model. Marginal a posteriori distribution plots.

Table IV Maximum Likelihood Estimates and  

mol 62,336
Marginal Confidence Intervals for Model M12x ln k1 = 1,417 −
Parameters, Computed with a 95% Confidence Level h×L 0,008314
 
ln k0 (T0 ) Ea 1 1
× − (9)
Parameter mol/(L·h) kJ/mol lnKeq ln α T 363,15
Mean value 1.417 62.336 1.648 0.190
Confidence ±0.031 ±0.450 ±0.136 ±0.014
interval
The authors would like to express their gratitude to Colcien-
cias y la Universidad Nacional de Colombia, Sede Man-
coefficient = 0.864). The fitted value of α is slightly izales, for the grant provided on behalf of the program
above the theoretical value of 1.0, probably because “Jóvenes Investigadores e Innovadores 2009”, Convenio Es-
pecial de Cooperación No. 704-2009. Likewise, the authors
the chosen model does not use activity coefficients.
thank to Ecopetrol, Colciencias, and Universidad Nacional de
Colombia, Sede Manizales, for the financial support of this
research, through the project “Producción de acetato de amilo
CONCLUSIONS mediante un proceso intensificado utilizando tecnologı́as de
membranas”, code 1119-490-26022, contract RC no. 556-
Applying Bayesian statistics, 36 variations of a generic 2009.
kinetic model for the rate of reaction in esterifica-
tions have been compared and discriminated to find
the most likely form to represent the experimental data
for isoamyl acetate synthesis. The most significant re- NOMENCLATURE
sults can be summarized as follows: (1) There is an Ea Activation energy, kJ/mol
autocatalytic effect of acetic acid in the esterification Keq Equilibrium constant
reaction under study and (2) the equilibrium constant of Temperature, K
the reaction is approximately temperature independent k Reaction rate constant, mol/(L·s)
(in the temperature range of 316–363 K). Furthermore, LML Log-likelihood function
a rate law expression using mole fractions as concen- M Kinetic model
tration variable (Eq. (8)) was established, where the N Number of experimental runs
equilibrium constant equals 4.9 and the rate constant p Probability function
is evaluated with Eq. (9). R Universal gas constant, kJ/(mol·K)
 rhom Reaction rate, mol/(L·s)
1,21 xE × xW raj2 Correlation coefficient
rhom = k1 × xHAc × xHAc × xROH − L
(8)
Keq SData Sum of squares on the data

International Journal of Chemical Kinetics DOI 10.1002/kin.20737

 HOMOGENEOUS ESTERIFICATION OF ACETIC ACID WITH ISOAMYL ALCOHOL 17

SPrior Sum of squares on the prior BIBLIOGRAPHY

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Table A.1 NRTL Activity Coefficient Model Parameters for the Esterification Reaction Mixture
Component i

Water Water Water Acetic Acid Acetic Acid Isoamyl Alcohol

Component j

Coefficient Acetic Acid Isoamyl Alcohol Isoamyl Acetate Isoamyl Alcohol Isoamyl Acetate Isoamyl Acetate
aij 3.3293 1.5598 0.3194 0.4521 −0.6992 2.3508
aji −1.9763 −1.0959 −2.5596 1.1307 0.0741 2.8102
bij −723.8881 1096.2001 1180.3569 −335.922 74.071 −1157.9764
bji 609.8886 166.2337 996.9415 −53.1049 440.9815 −794.0254
cij 0.3 0.2 0.2 0.3 0.3 0.3

International Journal of Chemical Kinetics DOI 10.1002/kin.20737

18 DUQUE-BERNAL ET AL.
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DOI 10.1002/kin.20737