Required data

Parameter
Component Molecular weight (g/mol)
Cumene 120.19
Cumene hydro peroxide 152.20
Dimethyl benzyl alcohol (DMBA) 136.19
Acetophenone 120.15
Methanol 32.04
Oxygen 32.00
Nitrogen 28.02
Sodium hydroxide 39.99
Water 18.02

Cumene feed to
Component Chemical formula
Cumene C6H5CH(CH3)2

Total

Air feed to ox
Component Chemical formula
Oxygen O2
Nitrogen N2
Total

Assumptions:
Fractional conversion of cumene= 85%
Selectivity of cumene to form cumene hydroperoxide= 80%
Selectivity of cumene to form dimethyl benzyl alcohol (DBMA) = 15%
Selectivity of cumene to form acetophenone = 5%
Assumptions:
Fractional conversion of cumene= 85%
Selectivity of cumene to form cumene hydroperoxide= 80%
Selectivity of cumene to form dimethyl benzyl alcohol (DBMA) = 15%
Selectivity of cumene to form acetophenone = 5%
sodium hydroxide catalyst amount to be added was 5*10^(-9) of the tot
1315/330/4/042062 ( a 50% concentrated NaOH was assumedto be use
 Cumene feed to oxidation reactor (R-1)
Molar flow rate (mol/day) Molar flow rate (mol/hr)
2,890,859.88 120,452.50
-
-
-
2,890,859.88 120,452.50

Air feed to oxidation reactor (R-1)

Molar flow rate (mol/day) Molar flow rate (mol/hr)
11,563,439.53 481,809.98
40,472,038.35 1,686,334.93
52,035,477.88 2,168,144.91

droperoxide= 80%
enzyl alcohol (DBMA) = 15%
ne = 5%
droperoxide= 80%
enzyl alcohol (DBMA) = 15%
ne = 5%
dded was 5*10^(-9) of the total weight of cumene as stated in doi:10.1088/1755-
NaOH was assumedto be used)
R-1)
Mass flow rate (kg/hr) Composition (W/W %)
14,477.19 1.00
-
-
-
14,477.19 1.00

1)
Mass flow rate (kg/hr) Composition (W/W %)
15,417.92 0.25
47,251.10 0.75
62,669.02 1.00
f cumene as stated in doi:10.1088/1755-
 Gaseous stream from oxidation r
Component Chemical formula
Oxygen O2
Nitrogen N2
Methanol CH3OH
Total

NaOH feed to oxidation react

Component Chemical formula
NaOH NaOH
Water H2O
Total
 Reactor specification/ condition
Parameter Description
Temperature (℃ )
Pressure (kPa)
Conversion of C6H5CH(CH3)2

Selectvitiy of Cumene to form Cumene hydroperoxide

Selectivity of Cumene to form DMBA
Selectivity of Cumene to form acetophenone
Cumene : Oxygen
C6H5CH(CH3)2: C6H5COOH(CH3)2
Stoichimetry C6H5CH(CH3)2: C6H5COH(CH3)2
C6H5COOH(CH3)2: C6H5COCH3

Weight percentage to be added based

Sodium hydroxide(Base catalyst)
on cumene weight (wt%)
Gaseous stream from oxidation reactor (R-1)
Molar flow rate (mol/day) Molar flow rate (mol/hr) Mass flow rate (kg/hr)
9,413,362.49 392,223.44 12,551.15
40,472,038.35 1,686,334.93 47,251.10
122,861.54 5,119.23 164.02
50,008,262.38 2,083,677.60 59,966.27

Main reaction
𝐶_6 𝐻_5 𝐶𝐻(𝐶𝐻_3 )_2 (𝑙)+𝑂_2 (𝑔) □(→) 𝐶_6 𝐻_5
𝐶𝑂𝑂𝐻(𝐶𝐻_3 )_2 (𝑙)
𝐶𝑢𝑚𝑒𝑛𝑒+𝑂𝑥𝑦𝑔𝑒𝑛→𝐶𝑢𝑚𝑒𝑛𝑒 ℎ𝑦𝑑𝑟𝑜𝑝𝑒𝑟𝑜𝑥𝑖𝑑𝑒
Side reactions
2𝐶_6 𝐻_5 𝐶𝐻(𝐶𝐻_3 )_2 (𝑙)+𝑂_2 (𝑔) □(→) 2𝐶_6 𝐻_5
𝐶𝑂𝐻(𝐶𝐻_3 )_2 (𝑙)
2 𝐶𝑢𝑚𝑒𝑛𝑒+𝑂𝑥𝑦𝑔𝑒𝑛 →2𝐷𝑖𝑚𝑒𝑡ℎ𝑦𝑙𝑏𝑒𝑛𝑧𝑦𝑙 𝑎𝑙𝑐𝑜ℎ𝑜𝑙
𝐶_6 𝐻_5 𝐶𝑂𝑂𝐻(𝐶𝐻_3 )_2 (𝑙) □(→) 𝐶_6 𝐻_5 𝐶𝑂𝐶𝐻_3 (𝑙)
+𝐶𝐻_3 𝑂𝐻(𝑔)
𝐶𝑢𝑚𝑒𝑛𝑒 ℎ𝑦𝑑𝑟𝑜𝑝𝑒𝑟𝑜𝑥𝑖𝑑𝑒→𝐴𝑐𝑒𝑡𝑜𝑝ℎ𝑒𝑛𝑜𝑛𝑒+𝑀𝑒𝑡ℎ𝑎𝑛𝑜𝑙

NaOH feed to oxidation reactor (R-1)

Molar flow rate (mol/day) Molar flow rate (mol/hr) Mass flow rate (kg/hr)
0.434 0.018 0.00072386
0.482 0.020 0.00036193
0.92 0.038 0.00108579
 Reference
Value
100
608
85%

80%
15%
5% https://pubs.acs.org/doi/10.1021/acs.iecr.9b03476
0.25
1:1
1:1
1:1
https://iopscience.iop.org/article/10.1088/1755-1315/330/

5*10E-9
 Composition (W/W %)
0.209
0.788
0.003
1.000

→) 𝐶_6 𝐻_5

𝑟𝑜𝑥𝑖𝑑𝑒

(→) 2𝐶_6 𝐻_5

𝑧𝑦𝑙 𝑎𝑙𝑐𝑜ℎ𝑜𝑙
𝐻_5 𝐶𝑂𝐶𝐻_3 (𝑙) Fe
Component
𝑜𝑛𝑒+𝑀𝑒𝑡ℎ𝑎𝑛𝑜𝑙 Cumene
Cumene hydro peroxide
Dimethyl benzyl alcohol (DMBA)
Acetophenone
Sodium Hydroxide
Water
Total

Composition (W/W %)
0.67
0.33
1.00
 Feed to cleavage unit (R-2)
Chemical formula Molar flow rate (mol/day) Molar flow rate (mol/hr)
C6H5CH(CH3)2 433,628.98 18,067.87
C6H5COOH(CH3)2 1,965,784.72 81,907.70
C6H5COH(CH3)2 368,584.63 15,357.69
C6H5COCH3 122,861.54 5,119.23
NaOH 0.43 0.01810
H2O 0.48 0.02009
2,890,860.80 120,452.53
Mass flow rate (kg/hr) Composition (W/W %)
2,171.58 0.13
12,466.35 0.72
2,091.56 0.12
615.08 0.04
0.00072386 0.00000004173
0.0003619 0.00000002087
17,344.57 1.00
Main reaction Reactants

Product

Reaction enthalpy
Side reaction_1 Reactants

Product
Reaction enthalpy
Side reaction_2 Reactant
Products

Reaction enthalpy
Net reaction enthalpy of reactions
 Units
Stream Components Formula
Cumene feed to oxidation Cumene C6H5CH(CH3)2
reactor(R-1) Total
Oxygen O2
Air feed to oxidation reactor
(R-1) Nitrogen N2
Total
NaOH NaOH
NaOH feed to oxidation reactor
Water H2O
(R-1)
Total
Cumene C6H5CH(CH3)2
Cumene hydro peroxide C6H5COOH(CH3)2
Dimethyl benzyl alcohol (DMBA) C6H5COH(CH3)2
Feed to cleavage unit (R-2) Acetophenone C6H5COCH3
Sodium Hydroxide NaOH
Water H2O
Total
Oxygen O2
Gaseous stream from oxidation Nitrogen N2
reactor (R-1) Methanol CH3OH
Total
 Basis - 1
Property

Component Formula Units

Cumene C6H5CH(CH3)2
Oxygen O2
Cumene hydroperoxide C6H5COOH(CH3)2

Cumene C6H5CH(CH3)2
Oxygen O2
Dimethyl benzyl alcohol (DMBA) C6H5COH(CH3)2

Cumene hydroperoxide C6H5COOH(CH3)2

Acetophenone C6H5COCH3
Methanol CH3OH

ctions

Basis - 1
 Molecular weight Melting point
Physical state at feed Physical state at product
temperature (25℃) temperature (120℃) g/mol ℃

liquid Liquid 120.1 -96

Gas Gas 32 -218.4

Gas Gas 28 -210

solid solid 39.99 323

Liquid Liquid 18.01 0

Liquid Liquid 120.1 -96

Liquid Liquid 152.1 -9
Solid Liquid 136.2 37
Liquid Liquid 120.1 19.85
solid solid 39.99 323
Liquid Liquid 18.01 0

Gas Gas 32 -218.4

Gas Gas 28 -210
Liquid Gas 32 -97.6
 Reaction enthalpy calculation (∆Hr0)
Basis - 1 hour
Number of moles flowing Number of moles
Number of moles reacted
produced
mol/hr mol/hr mol/hr
120,452.50 81,907.70
481,809.98 81,907.70
81,907.70 81,907.70

120,452.50 15,357.69
481,809.98 7,678.85
15,357.69 15,357.69

81,907.70 5,119.23
5,119.23 5,119.23
5,119.23 5,119.23

Basis - 1 hour
Standard temperature (℃) 25
Boiling point Density at solid phase Density at liquid phase
℃ kg/m3 kg/m3

237.7 793.5

-160
-175

157 956.8

237.7 793.5
243.2 962.3
277.2 1098.7 927
292.1 957.8

157 956.8

-160
-175
115

140 at 1 atm
 Formation enthalpy Total enthalpy Reaction enthalpy Comments

(Hf0) (@25℃,1atm)
kJ/mol kJ/hr kJ/hr
-41.2 -3,374,597.10
0 0.00
-149 -12,204,246.80
-8,829,649.70
-41.2 -632,736.96
0 0.00
-250.4 -3,845,566.36
-3,212,829.40
-149 -762,765.43
-142.5 -729,490.42
-238.4 -1,220,424.68
-1,187,149.68
-13,229,628.78
Density at vapour phase Flow rate Specific heat capacity (Solid phase)
kg/m3 mol/hr kg/hr kJ/kg ℃
Molar flow rate Mass flow rate Cp at 25℃ Cp at 37℃/40.8 ℃
120,452.50 14,477.19

7.1 481,809.98 15,417.92

6.2 1,686,334.93 47,251.10

0.02 0.00072
0.02 0.00036

18,067.87 2,171.58
81,907.70 12,466.35
15,357.69 2,091.56 1.43 1.48
5,119.23 615.08
0.02 0.00072
0.02 0.00036

7.1 392,223.44 12,551.15

6.2 1,686,334.93 47,251.10
5,119.23 164.02
capacity (Solid phase) Specific heat capacity (liquid phase) Specific heat capacity (vapour phase)
kJ/kg ℃ kJ/kg ℃ kJ/kg ℃
Cp,average Cp at 25℃ Cp at 100℃ Cp,average Cp at 25℃ Cp at 100℃ Cp,average
1.625 1.94 1.7825

0.928 0.94 0.934

1.051 1.049 1.05

1.475 1.59 1.5325

4.524 4.601 4.5625

1.625 1.94 1.7825

1.942 2.188 2.065
1.455 1.86 2.08 1.97
1.371 1.596 1.4835
1.475 1.59 1.5325
4.524 4.601 4.5625

0.928 0.94 0.934

1.051 1.049 1.05
3.5 3.9 3.7
Latent heat of fusion Latent heat of vaporization Tin Tout Standard temperature

kJ/kg kJ/kg ℃ ℃ ℃
25 120 25

25 120 25
25 120 25

25 120 25
25 120 25

25 120 25
120 25
120.56 120 25
120 25
25 120 25
25 120 25

25 120 25
25 120 25
980 120 25
Enthalpy
Enthalpy of formation (Hf0) related to temperature rise related to phase change Energy flow rate

kJ/mol kJ/hr kJ/hr kJ/hr

-41.2 - -
-
0 - -
0 - -
-
- -
-285.83 - -
-
-41.2 367,729.56 367,729.56
-149 2,445,586.49 2,445,586.49
-250.4 391,436.24 252,158.98 643,595.23
-142.5 86,684.14 86,684.14
0.10538 0.11
-285.83 0.16 0.16
3,543,595.68
0 1,113,663.54 1,113,663.54
0 4,713,297.70 4,713,297.70
-238.4 57,653.09 160,739.76 218,392.85
6,045,354.09
 Inlet/catalyst stream
Component Chemical formula Mass flow rate (kg/hr)
Cumene C6H5CH(CH3)2 14,477.19
Cumene hydro peroxide C6H5COOH(CH3)2
Dimethyl benzyl alcohol (DMBA) C6H5COH(CH3)2
Acetophenone C6H5COCH3
Methanol CH3OH
NaOH NaOH 0.00072385926920329
Water H2 O 0.00036192963460165
Oxygen O2 15,417.92
Nitrogen N2 47,251.10
Total 77,146.21
Net reaction enthalpy (kJ/hr)
Change in enthalpy due to temperature rise and phase change (kJ/hr)
Amount of heat required to be supplied (kJ/hr)
Amount of heat required to be removed (kJ/hr)
et/catalyst stream Outlet stream Reaction enthalpy
Enthalpy (kJ/hr) Mass flow rate (kg/hr) Enthalpy (kJ/hr) Reactants (Hf0) Productss (Hf0)
- 2,171.58 367,729.56 (4,007,334.06)
12,466.35 2,445,586.49 -762,765.43 -12,204,246.80
2,091.56 643,595.23 -3,845,566.36
615.08 86,684.14 -729,490.42
164.02 218,392.85 -1,220,424.68
- 0.00 0.11
- 0.00 0.16
- 12,551.15 1,113,663.54 0.00
- 47,251.10 4,713,297.70
- 77,310.85 9,588,949.77 -4,770,099.48 -17999728.26341
-13,229,628.78
9,588,949.77
-3,640,679.01
3,640,679.01
 Cooling water requirement for reactor-1
Inlet temperature (℃)
Out let temperature (℃)
Specific heat capacity (kJ/kg) Cp at 30 ℃
Cp at 100 ℃
average value
Latent heat of vaporization (kJ/kg)
Amount of heat to be removed (kJ/hr)
Amount of cooling water required (kg/hr)
r reactor-1
30
100
4.5235
4.601
4.56225
2346
3,640,679.01
1,365.93