Name :Baiq Desy Ratnasari

CHT352 Workshop 2

1.

i. Scale up problem for compound

a. 6a-d
Compounds 6 are derivative from compounds 4 using acetic acid and peroxide. As peroxide
is relatively unstable, it could affect the product yield in big scale production. Moreover,
peroxide is reacted with acetic acid produced peracetic acid that might be lowered the
interaction between peroxide and thiol molecule of compound 4, resulting low yield.
Another problem that might be resulted from peroxide is explosion. If the reactor
temperature is not settled properly, the peroxide might undergo explosive thermal
decomposition.

Another problem might come from the sulphur which could decompose into toxic gases
such as sulphur dioxide and hydrogen sulphide.

b. 7c
To produce compound 7C, a strong oxidizer such as mCPBA is used to oxidize compound 4.
In large scale, mCPBA might be dangerous because its strength as an oxidizer. Contact with
non-compatible molecule might lit fire. Therefore, it also toxic to respiratory system,
gastrointestinal system, eyes, skin and mucus.
Another problem might come from the sulphur which could decompose into toxic gases
such as sulphur dioxide and hydrogen sulphide.

c. 8d
The oxidation reagent that use for producing compound 8d is KOH. It is corrosive molecule
that might be hazardous for people if it gets exposure. It is also extremely corrosive in the
presence of aluminium, tin, and other metals, producing a flammable Hydrogen gas when
they met in wet condition.

Another problem might come from the sulphur which could decompose into toxic gases
such as sulphur dioxide and hydrogen sulphide.

ii. To avoid the trouble, the reactor for the reaction production should get more attention to
avoid dangerous reaction with the oxidiser. For instance, the KOH oxidiser should be reacted
in reactor that build from the glass. Another basic strategy to avoid explosion is to set the
temperature reaction attentively since almost all the oxidiser is easy to start a fire.
iii.
Name :Baiq Desy Ratnasari

2. Spreadsheet
i. Table

Exp
halide/ EA/ Run halide/ EA/
Numbe [Bu4NBr] Temp [Bu4NBr]
sulfide sulfide Order sulfide sulfide
r
1 -1 -1 -1 3 333 0,00 1,00 1.7
2 -1 -1 1 7 333 0,00 1,00 3.7
3 -1 0 0 12 333 0,00 2,00 2.7
4 -1 1 -1 16 333 0,00 3,00 1.7
5 -1 1 1 2 333 0,00 3,00 3.7
6 0 -1 0 8 333 0.1 1,00 2.7
7 0 0 -1 13 333 0.1 2,00 1.7
8 0 0 0 1 333 0.1 2,00 2.7
9 0 0 0 11 333 0.1 2,00 2.7
10 0 0 0 17 333 0.1 2,00 2.7
11 0 0 1 4 333 0.1 2,00 3.7
Name :Baiq Desy Ratnasari

12 0 1 0 9 333 0.1 3,00 2.7

13 1 -1 -1 5 333 0.2 1,00 1.7
14 1 -1 1 14 333 0.2 1,00 3.7
15 1 0 0 6 333 0.2 2,00 2.7
16 1 1 -1 10 333 0.2 3,00 1.7
17 1 1 1 15 333 0.2 3,00 3.7
18 0 0 0 18 333 0.1 2,00 2.7

ii. % conversion and selectivity

[Bu4NBr] halide/sulfide EA/sulfide %Conversion %Selectivity

0,00 1,00 1.7 100,0 0,0
0,00 1,00 3.7 80,0 0,0
0,00 2,00 2.7 87,0 40,0
0,00 3,00 1.7 48,0 15,0
0,00 3,00 3.7 69,0 66,0
0.1 1,00 2.7 100,0 11,0
0.1 2,00 1.7 95,0 23,0
0.1 2,00 2.7 95,0 64,0
0.1 2,00 2.7 95,0 64,0
0.1 2,00 2.7 95,0 64,0
0.1 2,00 3.7 99,0 73,0
0.1 3,00 2.7 71,0 81,0
0.2 1,00 1.7 100,0 0,0
0.2 1,00 3.7 91,0 11,0
0.2 2,00 2.7 96,0 54,0
0.2 3,00 1.7 58,0 30,0
0.2 3,00 3.7 98 81,0
0.1 2,00 2.7 95,0 64,0

iii. The relationship between three factors and the yield and selectivity is more complex, a
higher value of one variable does not increase the %conversion and % selectivity
immediately. A relationship between each factor is more important. Based on the table,
the conversion reached high percentage when halide/sulphide and EA/sulphide are in
the same or similar state. A huge difference (low and high) will bring a low yield. This is
because the parameters are interacting with each other.

However, that is not the case for %selectivity, a higher number of the factors, the more
selectivity we can get.
Name :Baiq Desy Ratnasari

iv. Based on the table, the highest percentage we get is 98% for conversion and 81% for
selectivity. It is possible to get 90% of selectivity when the condition is middle for
Bu4NBr, High for halide/sulphide, and High for ethanolamine/hydrogen sulphide.
However, the % conversion is decreasing to 87%. The relationship between %conversion
and % selectivity is not linier, so it’s impossible to get 100% for both variables.

v. To test the sensitivity of the simulator

vi. To avoid bias result in the experimental
vii. The pressure.

Higher pressure could increase the reaction rate, so the conversion will be faster.