[atta001]

Dear All,

Consider the following reaction.


3C4H9-OH + POCl3 ===> (C12H27O3)PO + 3HCl
Where
C4H9-OH is n-butanol
POCl3 is Phosphorus Oxychloride
(C12H27O3)PO is Tributyl phosphate
HCl is Hydrochloric acid


I have not been able to find Reaction Rate Constant or Frequency Factor
for this reaction. Can anyone tell me the value if he/she has the literature so that I may simulate my batch reactor. Remember that the Activation energy of Tributyl phosphate is not known to me. If someone is kind enough to guide me to a source which can calulate the rate of reaction without consuming time, I will be forced to quote his name in my report.


Thanks,


Regards,


Atta.

[Donaldson Tan]

Do you have the reaction mechanism?

I am thinking of using Hammond's Postulate to estimate the activation energy.

[atta001]

I wish I knew Chemistry. I am a Chemical Engineer (not good in field of reaction kinetics). Thats why I want to simulate the process.Your help is urgently requested.
Regards,
Atta.

[Donaldson Tan]

I am a chemical engineer too.

A reaction mechanism is consist of steps. By Hammond's Principle, if each step is endothermic, then the enthalpy change for that step is a good estimate of its activation energy.

I am not sure about the reaction mechanism.

Any inorganic chemist here?

[atta001]

This reaction which I have quoted is quite exothermic. It is a fast one as well. The temperature may rise upto 95 degree C if not cooled. Is there a good estimated value of rate constant for this case ? Or is there a method to find it computationally by providing reactants and products ? I just need the rate constant for my reactor simulation in ChemCAD. Your assistance will be much appreciated.

Regards.

[Donaldson Tan]

My professor used to tell the class to "chain a chemist to the reactor and whip him until he gives you the rate constant"

 

[atta001]

Well your professor was dead right. But I am a student here. And I do not have a realtime reactor data. I can react the reagents in laboratory. But then again how do I measure rate of such a fast and irreversible reaction? Any ideas ??

Regards.