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Unavailability of compounds in Database
Title
Question

Hello,

Myself and two other students are working on "Process Development of Para tertiary butyl phenol from Phenol, Chlorination of acetic acid and Hydroquinone from Phenol"

We wanted to use DWSIM for simulating our processes but we couldn't find the following compounds therein.

S.No

Compound

IUPAC Name

CAS No.

1

Para tertiary butyl phenol

4-tert-butylphenol

98-54-4

2

Ortho tertiary butyl phenol

2-tert-butylphenol

88-18-6

3

Di tertiary butyl phenol

2,4-Di-tert-butylphenol

96-76-4

4

Tri tertiary butyl phenol

2,4,6-tri-tert-butylphenol

732-26-3

5

Di chloro acetic acid

2,2-dichloroacetic acid

79-43-6

6

Mono chloro acetic acid

2-chloroacetic acid

79-11-8

7

Hydroquinone

Benzene-1,4-diol

123-31-9

8

Catechol

Benzene-1,2-diol

120-80-9

9

Hydrogen Peroxide

Hydrogen Peroxide

7722-84-1


Kindly suggest a solution for the same.

Thanks
Aravind Y.K.


DWSIM 24-12-15, 7:44 p.m. Y.K.Aravind

Answers:

1

Hi Aravind,
Unfortunately these compounds are not available in the databases supported by DWSIM. You will have to create these compounds by using the Compound Creator Study, facility available in DWSIM. You will have to provide various physical properties of the new compound which you want to add. You can get these properties from literature.

Regards,
Rahul Jain.

25-12-15, 10:33 a.m. Rahul_Jain


0

Hi Rahul,
I have faced the similar problem. Can we think of adding more data base in upcoming version (or latest version)? I may like to contribute in this direction as well.

26-02-16, 9:15 p.m. Parul_sahu2


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