## Main.EthylAcetate History

June 21, 2020, at 04:40 AM by 136.36.211.159 -
Deleted lines 79-97:

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March 08, 2017, at 12:31 AM by 10.10.147.223 -
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March 08, 2017, at 12:31 AM by 10.10.147.223 -
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<iframe width="560" height="315" src="https://www.youtube.com/embed/6Hrt7vL3ynU?list=PLLBUgWXdTBDiTERtc9byT4AjxDErJ3FmO" frameborder="0" allowfullscreen></iframe>

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#### Dynamic Parameter Estimation

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April 12, 2013, at 02:11 PM by 128.187.97.24 -

#### Nonlinear Confidence Intervals

The above script produces 1-dimensional confidence intervals for all of the reaction parameters. In this example, the reversibility of the reaction is tested by including the reverse reaction rate in the data fit. The optimizer decides whether to assign a sufficiently large reverse reaction rate to optimally fit the model to the dynamic data.

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Nonlinear confidence intervals can also be visualized as a function of 2 parameters. In this case, both parameters are simultaneously varied to find the confidence region. The confidence interval is determined with an F-test that specifies an upper limit to the deviation from the optimal solution

with p=2 (number of parameters), n=number of measurements, theta=[parameter 1, parameter 2] (parameters), theta* as the optimal parameters, SSE as the sum of squared errors, and the F statistic that has 3 arguments (alpha=confidence level, degrees of freedom 1, and degrees of freedom 2). For many problems, this creates a multi-dimensional nonlinear confidence region. In the case of 2 parameters, the nonlinear confidence region is a 2-dimensional space. See the Dye Fading Experiment for an example of a 2D nonlinear confidence region.

March 25, 2013, at 03:39 PM by 69.169.188.188 -
Changed line 12 from:

Determine the kinetic parameters for the Ethyl-Acetate/Sodium Hydroxide reaction including the pre-exponential factor (A), reaction orders (α and β), and activation energy (Ea) for the reaction.

to:

Determine the kinetic parameters for the Ethyl-Acetate/Sodium Hydroxide reaction including the frequency factor (A), reaction orders (α and β), and activation energy (Ea) for the reaction.

March 25, 2013, at 03:39 PM by 69.169.188.188 -
Changed lines 34-35 from:

The concentration of hydroxide ion is related to the pH and pKw.

to:

Once the pH is measured, it must be translated into a hydroxide concentration for use in these calculations. The concentration of hydroxide ion is related to the pH as measured by the probe and pKw which is temperature dependent.

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The self ionization of water as indicated by pKw is dependent on the temperature2,3

to:

More information is contained in the experimental data when the temperature is varied throughout the one hour run. The variable temperature also causes the pKw to change. The self ionization of water as indicated by pKw is dependent on the temperature2,3

Deleted line 46:
March 25, 2013, at 03:33 PM by 69.169.188.188 -
Changed lines 28-34 from:

The measured amount of Ethyl Acetate is added to the Sodium Hydroxide solution. The temperature and pH are measured over the course of an hour to record the data for analysis. The concentration of hydroxide ion is related to the pH and pKw.

to:

The measured amount of Ethyl Acetate is added to the Sodium Hydroxide solution. The temperature and pH are measured over the course of an hour to record the data for analysis. Download the sample scripts and model files below for a starting point for the dynamic simulation and parameter estimation.

The concentration of hydroxide ion is related to the pH and pKw.

March 25, 2013, at 03:27 PM by 69.169.188.188 -
Changed lines 51-70 from:
[3] Wikipedia, Self-ionization of water, URL: https://en.wikipedia.org/wiki/Self-ionization_of_water.
to:
[3] Wikipedia, Self-ionization of water, URL: https://en.wikipedia.org/wiki/Self-ionization_of_water.

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March 25, 2013, at 03:24 PM by 69.169.188.188 -
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-log(COH-)= pKw - pH
to:
-log10(COH-)= pKw - pH
March 25, 2013, at 03:23 PM by 69.169.188.188 -
Changed lines 28-29 from:

The measured amount of Ethyl Acetate is added to the Sodium Hydroxide solution. The temperature and pH are measured over the course of an hour to record the data for analysis. The concentration of hydroxide ion is related to the pH by the following correlations that accounts for the temperature dependency of pKw2.

to:

The measured amount of Ethyl Acetate is added to the Sodium Hydroxide solution. The temperature and pH are measured over the course of an hour to record the data for analysis. The concentration of hydroxide ion is related to the pH and pKw.

Changed lines 31-32 from:
pKw = 4470.99 / T - 6.0875 + 0.01706 T
to:

The self ionization of water as indicated by pKw is dependent on the temperature2,3

pKw = 4470.99 / T(K) - 6.0875 + 0.01706 T(K)
Changed lines 47-49 from:
[2] Whitfield, M. (1975). Chemical Oceanography. In J. P. Riley, & E. Skirrows, Vol. 2 2nd Ed. (pp. 44-171). Academic, New York.
to:
[2] Whitfield, M. (1975). Chemical Oceanography. In J. P. Riley, & E. Skirrows, Vol. 2 2nd Ed. (pp. 44-171). Academic, New York.
[3] Wikipedia, Self-ionization of water, URL: https://en.wikipedia.org/wiki/Self-ionization_of_water.
March 25, 2013, at 03:07 PM by 69.169.188.188 -

This reaction has been studied previously and literature values provide starting values for the parameter estimation1.

Changed lines 28-29 from:

The measured amount of Ethyl Acetate is added to the Sodium Hydroxide solution. The temperature and pH are measured over the course of an hour to record the data for analysis. The concentration of hydroxide ion is related to the pH by the following correlations that accounts for the temperature dependency of pKw1.

to:

The measured amount of Ethyl Acetate is added to the Sodium Hydroxide solution. The temperature and pH are measured over the course of an hour to record the data for analysis. The concentration of hydroxide ion is related to the pH by the following correlations that accounts for the temperature dependency of pKw2.

Changed lines 41-43 from:
[1] Whitfield, M. (1975). Chemical Oceanography. In J. P. Riley, & E. Skirrows, Vol. 2 2nd Ed. (pp. 44-171). Academic, New York.
to:
[1] Laidler, K. J. and Chen, D. (1957). The influence of pressure on the kinetics of the alkaline hydrolysis of esters and amides. Trans. Faraday Soc., 1958,54, 1026-1033, DOI: 10.1039/TF9585401026 View Article
[2] Whitfield, M. (1975). Chemical Oceanography. In J. P. Riley, & E. Skirrows, Vol. 2 2nd Ed. (pp. 44-171). Academic, New York.
March 25, 2013, at 02:55 PM by 69.169.188.188 -
Changed lines 12-13 from:

Determine the kinetic parameters for the Ethyl-Acetate/Sodium Hydroxide reaction including the rate constant, reaction order, and activation energy for the reaction.

to:

Determine the kinetic parameters for the Ethyl-Acetate/Sodium Hydroxide reaction including the pre-exponential factor (A), reaction orders (α and β), and activation energy (Ea) for the reaction.

Changed lines 15-37 from:
k = A exp(-Ea/RT)
to:
k = A exp(-Ea/RT)

The data is obtained by operating a glass reaction vessel with the following supplies:

• Fisher Scientific accumet XL60 pH meter and probe
• Benchtop heat exchanger
• 95.5 wt.% Ethyl Acetate
• Sodium Hydroxide solution

The measured amount of Ethyl Acetate is added to the Sodium Hydroxide solution. The temperature and pH are measured over the course of an hour to record the data for analysis. The concentration of hydroxide ion is related to the pH by the following correlations that accounts for the temperature dependency of pKw1.

-log(COH-)= pKw - pH
pKw = 4470.99 / T - 6.0875 + 0.01706 T

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References

[1] Whitfield, M. (1975). Chemical Oceanography. In J. P. Riley, & E. Skirrows, Vol. 2 2nd Ed. (pp. 44-171). Academic, New York.
March 25, 2013, at 02:40 PM by 69.169.188.188 -
Changed line 15 from:
-> k = A exp(-Ea/RT)
to:
k = A exp(-Ea/RT)
March 25, 2013, at 02:40 PM by 69.169.188.188 -
Changed lines 14-15 from:
r = k COHα CEt-Acβ with k = A exp(-Ea/RT)
to:
r = k COHα CEt-Acβ
-> k = A exp(-Ea/RT)
March 25, 2013, at 02:40 PM by 69.169.188.188 -
Changed lines 14-15 from:
r = k COHα CEt-Acβ
with k = A exp(-Ea/RT)
to:
r = k COHα CEt-Acβ with k = A exp(-Ea/RT)
March 25, 2013, at 02:39 PM by 69.169.188.188 -
Changed lines 14-15 from:
r = k COHα CEt-Acβ
to:
r = k COHα CEt-Acβ
with k = A exp(-Ea/RT)
March 25, 2013, at 02:38 PM by 69.169.188.188 -
March 25, 2013, at 02:37 PM by 69.169.188.188 -
r = k COHα CEt-Acβ
March 25, 2013, at 02:36 PM by 69.169.188.188 -
Changed line 10 from:
CH2COOCH2CH3 + NaOH → CH2COO- Na+ CH3CH2OH
to:
CH2COOCH2CH3 + NaOH → CH2COO- Na+ + CH3CH2OH
March 25, 2013, at 02:36 PM by 69.169.188.188 -