Overall Material Balance

Technological Institute of the Philippines
MATERIAL
BALANCE
1
LIST OF NOMENCLATURE
Material Balance
Table 7.1. List of Nomenclature for Overall Material Balance

SYMBOL DESCRIPTION CONVENTIONAL UNIT
m Mass Flow Rate kg h-1
x Mass Fraction -
n Molar Flow Rate kmol h-1
Molar Flow Rate
F kmol h-1
of Feed Stream
Molar Flow Rate
L kmol h-1
of Liquid Stream
Molar Flow Rate
V kmol h-1
of Vapor Stream
Molar Flow Rate
W kmol h-1
of Bottoms
Molar Flow Rate
D kmol h-1
of Distillate
Mole Fraction
X -
in Liquid Phase
Mole Fraction
Y -
in Vapor Phase
Mole Fraction
Xf -
in Feed
Mole Fraction
Xw -
in Bottoms
Mole Fraction
Yd -
in Distillate
K Partition Coefficient -
T Temperature ⁰C
P Pressure kPa
Po Vapor Pressure mmHg
α Relative Volatility -
807
MATERIAL BALANCE CONSIDERATION
Basis
From the projected annual production of toluene diisocyanate (TDI), the
basis for material balance is the production of 13,275.45 MT per annum of TDI
with a purity of at least 99%.
Data
• Days of Operation per Annum: 330 days
• Production Hours per Annum: 7,920 hours
• Output per Annum: 13,275.45 MT
• Output per Day: 40.23 MT
• Output per Hour: 1,676.20 kg
808
EQUIPMENT NAME NITRATION REACTOR 1

Equipment Code R-101
OPERATING CONDITIONS
Temperature 40⁰C
Pressure 300 kPa
Description Toluene will react with nitric acid to
form MNT.
14 6
T-101
13
R-101
INLET STREAMS
Mass Flow Rate 3,160.20
STREAM 5
Temperature (⁰C) 30
Pressure (kPa) 101.325
Component Mass Flow Rate Mass Percent
C7H8 900.00 100.00%
TOTAL 900.00 100.00%
809
STREAM 13
Pressure (kPa) 300
C7H7NO2 0.02 0.0011%
C7H5N3O6 0.01 0.0006%
C7H8O 0.05 0.0029%
C7H7NO3 0.05 0.0029%
C7H6N2O5 0.0020 0.0001%
H2O 275.36 16.79%
HNO3 16.77 1.02%
H2SO4 1,348.23 82.18%
TOTAL 1,640.49 100.00%
STREAM 14
H2O 8.80 1.42%
HNO3 607.32 98.00%
HNO2 3.10 0.50%
H2SO4 0.50 0.08%
TOTAL 619.72 100.00%
OUTLET STREAMS
STREAM 7
Pressure (kPa) 300
NO 1.56 39.48%
NO2 2.40 60.52%
TOTAL 3.96 100.00%
810
STREAM 6
Pressure (kPa) 300
C7H8 78.30 2.48%
C7H7NO2 1,214.43 38.48%
C7H5N3O6 0.01 0.0003%
C7H8O 6.80 0.22%
C7H7NO3 0.05 0.0015%
C7H6N2O5 0.0020 0.0001%
H2O 444.63 14.09%
HNO3 62.16 1.97%
HNO2 1.13 0.04%
H2SO4 1,348.72 42.73%
TOTAL 3,156.24 100.00%
Data:
• Nitration temperature should not exceed 40⁰C during mononitration to
keep by-product formation to a minimum (Ruhweza, 2018).
• The following reactions occur inside the reactor (Ruhweza, 2018):
1. Nitration of Toluene
𝐶7 𝐻8 + 𝐻𝑁𝑂3 → 𝐶7 𝐻7 𝑁𝑂2 + 𝐻2 𝑂
2. Oxidation of Toluene
𝐶7 𝐻8 + 𝐻𝑁𝑂3 → 𝐶7 𝐻8 𝑂 + 𝐻𝑁𝑂2
3. Dissociation of Nitrous Acid
2𝐻𝑁𝑂2 → 𝑁𝑂 + 𝑁𝑂2 + 𝐻2 𝑂
• A slight excess of nitric acid (1.4%) is maintained during nitration
(Ruhweza, 2018).
• 8.7% of toluene in the feed remains unreacted (Ruhweza, 2018).
• The selectivity for the nitration of toluene is 99.3% (Ruhweza, 2018).
• No DNT is formed in the reactor (Ruhweza, 2018).
811
• The amount of nitrous acid leaving the reactor is 36.5% of the nitrous
acid fed (Ruhweza, 2018).
Theoretical HNO3 Requirement in R-101:

𝐶7 𝐻8 + 𝐻𝑁𝑂3 → 𝐶7 𝐻7 𝑁𝑂2 + 𝐻2 𝑂
𝑡ℎ𝑒𝑜 𝐻𝑁𝑂3 𝑟𝑒𝑞𝑢𝑖𝑟𝑒𝑚𝑒𝑛𝑡 𝑖𝑛 𝑅 − 101
𝑘𝑔 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂3 63.012 𝑘𝑔 𝐻𝑁𝑂3
= 900 ( )( )( )
ℎ 92.141 𝑘𝑔 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂3
𝑘𝑔
𝑡ℎ𝑒𝑜 𝐻𝑁𝑂3 𝑟𝑒𝑞𝑢𝑖𝑟𝑒𝑚𝑒𝑛𝑡 𝑖𝑛 𝑅 − 101 = 615.48
ℎ
Actual HNO3 Requirement in R-101:

𝑚𝐻𝑁𝑂3,𝑆13 + 𝑚𝐻𝑁𝑂3,𝑆14 = (1 + 0.014)(𝑡ℎ𝑒𝑜 𝐻𝑁𝑂3 𝑟𝑒𝑞𝑢𝑖𝑟𝑒𝑚𝑒𝑛𝑡 𝑖𝑛 𝑅 − 101)
𝑘𝑔 𝑘𝑔
16.78 + 𝑚𝐻𝑁𝑂3,𝑆14 = (1 + 0.014) (615.48 )
ℎ ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂3,𝑆14 = 607.32
ℎ
Composition of Stream 14:

Table 7.2. Composition of Stream 14
Component Mass Percent
H2O 1.42%
HNO3 98.00%
HNO2 0.50%
H2SO4 0.08%
Source: alibaba.com
812
Stream 14 Flow Rate:

𝑚𝐻𝑁𝑂3,𝑆14 = 𝑥𝐻𝑁𝑂3,𝑆14 𝑚𝑆14
𝑘𝑔
607.32 = 0.9800(𝑚𝑆14 )
ℎ
𝑘𝑔
𝑚𝑆14 = 619.72
ℎ
H2O in Stream 14:

𝑚𝐻2 𝑂,𝑆14 = 𝑥𝐻2 𝑂,𝑆14 𝑚𝑆14
𝑘𝑔
𝑚𝐻2 𝑂,𝑆14 = 0.0142 (619.72 )
ℎ
𝑘𝑔
𝑚𝐻2 𝑂,𝑆14 = 8.80
ℎ
HNO2 in Stream 14:

𝑘𝑔
𝑚𝐻𝑁𝑂2,𝑆14 = 0.0050 (619.72 )
ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂2,𝑆14 = 3.10
ℎ
H2SO4 in Stream 14:

𝑚𝐻2 𝑆𝑂4,𝑆14 = 𝑥𝐻2 𝑆𝑂4,𝑆14 𝑚𝑆14
𝑘𝑔
𝑚𝐻2 𝑆𝑂4,𝑆14 = 0.0008 (619.72 )
ℎ
𝑘𝑔
𝑚𝐻2 𝑆𝑂4,𝑆14 = 0.50
ℎ
813
Unreacted C7H8:
𝑘𝑔
𝑢𝑛𝑟𝑒𝑎𝑐𝑡𝑒𝑑 𝐶7 𝐻8 = 0.087 (900 )
ℎ
𝑘𝑔
𝑢𝑛𝑟𝑒𝑎𝑐𝑡𝑒𝑑 𝐶7 𝐻8 = 78.30 = 𝑚𝐶7𝐻8 ,𝑆6
ℎ
C7H8 Consumed:
𝑘𝑔 𝑘𝑔
𝐶7 𝐻8 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 = 900 − 78.30
ℎ ℎ
𝑘𝑔
𝐶7 𝐻8 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 = 821.70
ℎ
C7H8 Consumed in Reaction 1:

𝐶7 𝐻8 + 𝐻𝑁𝑂3 → 𝐶7 𝐻7 𝑁𝑂2 + 𝐻2 𝑂
𝑘𝑔
𝐶7 𝐻8 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 0.993 (821.70 )
ℎ
𝑘𝑔
𝐶7 𝐻8 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 815.95
ℎ
HNO3 Consumed in Reaction 1:

𝐶7 𝐻8 + 𝐻𝑁𝑂3 → 𝐶7 𝐻7 𝑁𝑂2 + 𝐻2 𝑂
𝐻𝑁𝑂3 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
= 815.95 ( )( )( )
𝑘𝑔
𝐻𝑁𝑂3 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 558.00
ℎ
814
C7H7NO2 Produced in Reaction 1:

𝐶7 𝐻8 + 𝐻𝑁𝑂3 → 𝐶7 𝐻7 𝑁𝑂2 + 𝐻2 𝑂
𝐶7 𝐻7 𝑁𝑂2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
𝑘𝑔 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻7 𝑁𝑂2 137.138 𝑘𝑔 𝐶7 𝐻7 𝑁𝑂2
= 815.95 ( )( )( )
ℎ 92.141 𝑘𝑔 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻7 𝑁𝑂2
𝑘𝑔
𝐶7 𝐻7 𝑁𝑂2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 1,214.42
ℎ
H2O Produced in Reaction 1:

𝐶7 𝐻8 + 𝐻𝑁𝑂3 → 𝐶7 𝐻7 𝑁𝑂2 + 𝐻2 𝑂
𝐻2 𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
𝑘𝑔 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐻2 𝑂) 18.015 𝑘𝑔 𝐻2 𝑂
= 815.95 ( )( )( )
ℎ 92.141 𝑘𝑔 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐻2 𝑂
𝑘𝑔
𝐻2 𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 159.53
ℎ
C7H8 Consumed in Reaction 2:

𝐶7 𝐻8 + 𝐻𝑁𝑂3 → 𝐶7 𝐻8 𝑂 + 𝐻𝑁𝑂2
𝑘𝑔
𝐶7 𝐻8 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = (1 − 0.993) (821.70 )
ℎ
𝑘𝑔
𝐶7 𝐻8 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 5.75
ℎ

𝐶7 𝐻8 + 𝐻𝑁𝑂3 → 𝐶7 𝐻8 𝑂 + 𝐻𝑁𝑂2
= 5.75 ( )( )( )
𝑘𝑔
ℎ
815
C7H8O Produced in Reaction 2:

𝐶7 𝐻8 + 𝐻𝑁𝑂3 → 𝐶7 𝐻8 𝑂 + 𝐻𝑁𝑂2
𝐶7 𝐻8 𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2
𝑘𝑔 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 𝑂 108.140 𝑘𝑔 𝐶7 𝐻8 𝑂
= 5.75 ( )( )( )
ℎ 92.141 𝑘𝑔 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 𝑂
𝑘𝑔
𝐶7 𝐻8 𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 6.75
ℎ
HNO2 Produced in Reaction 2:

𝐶7 𝐻8 + 𝐻𝑁𝑂3 → 𝐶7 𝐻8 𝑂 + 𝐻𝑁𝑂2
𝐻𝑁𝑂2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2
= 5.75 ( )( )( )
𝑘𝑔
𝐻𝑁𝑂2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 2.93
ℎ
HNO2 Balance:
𝑚𝐻𝑁𝑂2,𝑆14 + 𝐻𝑁𝑂2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2
− 𝐻𝑁𝑂2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 3 = 𝑚𝐻𝑁𝑂2,𝑆6
But,
𝑚𝐻𝑁𝑂2,𝑆6 = 0.365𝑚𝐻𝑁𝑂2,𝑆14
𝑘𝑔
𝑚𝐻𝑁𝑂2,𝑆6 = 0.365 (3.10 )
ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂2,𝑆6 = 1.13
ℎ
Thus,
𝑘𝑔 𝑘𝑔 𝑘𝑔
3.10 + 2.93 − 𝐻𝑁𝑂2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 3 = 1.13
ℎ ℎ ℎ
𝑘𝑔
ℎ
816
NO Produced in Reaction 3:
2𝐻𝑁𝑂2 → 𝑁𝑂 + 𝑁𝑂2 + 𝐻2 𝑂
𝑁𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 3
𝑘𝑔 𝐻𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝑁𝑂 30.006 𝑘𝑔 𝑁𝑂
= 4.90 ( )( )( )
ℎ 47.013 𝑘𝑔 𝐻𝑁𝑂2 2 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝑁𝑂
𝑘𝑔
𝑁𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 3 = 1.56
ℎ
NO2 Produced in Reaction 3:

2𝐻𝑁𝑂2 → 𝑁𝑂 + 𝑁𝑂2 + 𝐻2 𝑂
𝑁𝑂2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 3
𝑘𝑔 𝐻𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝑁𝑂2 46.005 𝑘𝑔 𝑁𝑂2
= 4.96 ( )( )( )
ℎ 47.013 𝑘𝑔 𝐻𝑁𝑂2 2 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝑁𝑂2
𝑘𝑔
𝑁𝑂2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 3 = 2.40
ℎ

2𝐻𝑁𝑂2 → 𝑁𝑂 + 𝑁𝑂2 + 𝐻2 𝑂
𝑘𝑔 𝐻𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐻2 𝑂 18.015 𝑘𝑔 𝐻2 𝑂
= 4.96 ( )( )( )
ℎ 47.013 𝑘𝑔 𝐻𝑁𝑂2 2 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐻2 𝑂
𝑘𝑔
ℎ
C7H7NO2 Balance:
𝑚𝐶7 𝐻7 𝑁𝑂2,𝑆13 + 𝐶7 𝐻7 𝑁𝑂2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 𝑚𝐶7𝐻7 𝑁𝑂2,𝑆6
𝑘𝑔 𝑘𝑔
0.02 + 1,214.42 = 𝑚𝐶7𝐻7 𝑁𝑂2,𝑆6
ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆6 = 1,214.43
ℎ
817
C7H5N3O6 Balance:
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆13 = 𝑚𝐶7 𝐻5 𝑁3𝑂6,𝑆6
𝑘𝑔
𝑚𝐶7 𝐻5 𝑁3𝑂6,𝑆6 = 0.01
ℎ
C7H8O Balance:
𝑚𝐶7𝐻8 𝑂,𝑆13 + 𝐶7 𝐻8 𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 𝑚𝐶7𝐻8 𝑂,𝑆6
𝑘𝑔 𝑘𝑔
0.05 + 6.75 = 𝑚𝐶7𝐻8 𝑂,𝑆6
ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆6 = 6.80
ℎ
C7H7NO3 Balance:
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆13 = 𝑚𝐶7 𝐻7 𝑁𝑂3,𝑆6
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆6 = 0.05
ℎ
C7H6N2O5 Balance:
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆13 = 𝑚𝐶7 𝐻6 𝑁2𝑂5,𝑆6
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆6 = 0.0020
ℎ
H2O Balance:
𝑚𝐻2 𝑂,𝑆13 + 𝑚𝐻2 𝑂,𝑆14 + 𝐻2 𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
+ 𝐻2 𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 3 = 𝑚𝐻2 𝑂,𝑆6
𝑘𝑔 𝑘𝑔 𝑘𝑔 𝑘𝑔
275.36 + 8.80 + 159.53 + 0.94 = 𝑚𝐻2 𝑂,𝑆6
ℎ ℎ ℎ ℎ
𝑘𝑔
𝑚𝐻2 𝑂,𝑆6 = 444.63
ℎ
818
HNO3 Balance:
𝑚𝐻𝑁𝑂3,𝑆13 + 𝑚𝐻𝑁𝑂3,𝑆14 − 𝐻𝑁𝑂3 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
− 𝐻𝑁𝑂3 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 𝑚𝐻𝑁𝑂3,𝑆6
16.77 + 607.32 − 558.00 − 3.93 = 𝑚𝐻𝑁𝑂3,𝑆6
ℎ ℎ ℎ ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂3,𝑆6 = 62.16
ℎ
H2SO4 Balance:
𝑚𝐻2𝑆𝑂4,𝑆13 + 𝑚𝐻2 𝑆𝑂4,𝑆14 = 𝑚𝐻2 𝑆𝑂4,𝑆6
𝑘𝑔 𝑘𝑔
1,348.23 + 0.50 = 𝑚𝐻2 𝑆𝑂4,𝑆6
ℎ ℎ
𝑘𝑔
𝑚𝐻2 𝑆𝑂4,𝑆6 = 1,348.72
ℎ
NO Balance:
𝑁𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 3 = 𝑚𝑁𝑂,𝑆7
𝑘𝑔
𝑚𝑁𝑂,𝑆7 = 1.56
ℎ
NO2 Balance:
𝑁𝑂2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 3 = 𝑚𝑁𝑂2,𝑆7
𝑘𝑔
𝑚𝑁𝑂2,𝑆7 = 2.40
ℎ
819
MONONITROTOLUENE
EQUIPMENT NAME
SEPARATOR
Equipment Code S-101
Temperature 40⁰C
Pressure 300 kPa
Description The reaction mixture from R-101 will
be separated into a crude MNT
fraction and a spent acid fraction.
6 S-101 8
INLET STREAM
STREAM 6
Pressure (kPa) 300
C7H8 78.30 2.48%
C7H7NO2 1,214.43 38.48%
C7H5N3O6 0.01 0.0003%
C7H8O 6.80 0.22%
C7H7NO3 0.05 0.0015%
C7H6N2O5 0.0020 0.0001%
H2O 444.64 14.09%
HNO3 62.16 1.97%
HNO2 1.13 0.04%
H2SO4 1,348.72 42.73%
TOTAL 3,156.24 100.00%
820
OUTLET STREAMS
STREAM 8
Pressure (kPa) 300
C7H8 78.09 5.93%
C7H7NO2 1,214.43 92.17%
C7H5N3O6 0.01 0.0007%
C7H8O 6.69 0.51%
C7H7NO3 0.05 0.0035%
C7H6N2O5 0.0020 0.0001%
HNO3 18.31 1.39%
HNO2 0.0002 0.000012%
TOTAL 1,317.58 100.00%
STREAM 9
Pressure (kPa) 300
C7H8 0.21 0.01%
C7H5N3O6 0.0004 0.000020%
C7H8O 0.11 0.01%
C7H7NO3 0.0013 0.0001%
C7H6N2O5 0.00002 0.000001%
H2O 444.64 24.18%
HNO3 43.85 2.39%
HNO2 1.13 0.06%
H2SO4 1,348.72 73.35%
TOTAL 1,838.67 100.00%
821
Data:
• The partition of coefficients (log K) of toluene, trinitrotoluene, cresol,
nitrocresol, and dinitrocresol are 2.73, 1.6, 1.95, 1.73, and 2.1,
respectively (Yaw’s Chemical Properties Handbook).
• The partition of coefficients (log K) of nitric acid and nitrous acid are
-0.21 and -3.7, respectively (Torén, 2009).
C7H7NO2 Balance:
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆6 = 𝑚𝐶7𝐻7 𝑁𝑂2,𝑆8
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆8 = 1,214.43
ℎ
H2O Balance:
𝑚𝐻2 𝑂,𝑆6 = 𝑚𝐻2 𝑂,𝑆9
𝑘𝑔
𝑚𝐻2 𝑂,𝑆9 = 444.64
ℎ
H2SO4 Balance:
𝑚𝐻2 𝑆𝑂4,𝑆6 = 𝑚𝐻2 𝑆𝑂4,𝑆9
𝑘𝑔
𝑚𝐻2 𝑆𝑂4,𝑆9 = 1,348.72
ℎ
822
C7H8 Balance:
𝑚𝐶7𝐻8 ,𝑆6 = 𝑚𝐶7𝐻8 ,𝑆8 + 𝑚𝐶7𝐻8 ,𝑆9
But,
𝑚𝐶7 𝐻8 ,𝑆8
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆8
𝑚𝐶7 𝐻8 ,𝑆9 = 102.73
𝑚𝐻2 𝑂,𝑆9 + 𝑚𝐻2 𝑆𝑂4,𝑆9
𝑘𝑔
1,214.43
ℎ = 102.73
𝑘𝑔 𝑘𝑔
444.64 + 1,348.72
ℎ ℎ
𝑚𝐶7𝐻8 ,𝑆8 = 363.67𝑚𝐶7𝐻8 ,𝑆9
Thus,
𝑘𝑔
78.30 = 363.67𝑚𝐶7𝐻8 ,𝑆9 + 𝑚𝐶7𝐻8 ,𝑆9
ℎ
𝑘𝑔
𝑚𝐶7𝐻8 ,𝑆9 = 0.21
ℎ
𝑘𝑔
𝑚𝐶7𝐻8 ,𝑆8 = 78.09
ℎ
C7H5N3O6 Balance:
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆6 = 𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆8 + 𝑚𝐶7 𝐻5 𝑁3𝑂6,𝑆9
But,
𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆8
𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆9 = 101.6
𝑘𝑔
1,214.43
ℎ = 101.6
𝑘𝑔 𝑘𝑔
444.64 + 1,348.72
ℎ ℎ
823
𝑚𝐶7 𝐻5 𝑁3𝑂6,𝑆8 = 26.96𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆9

Thus,
𝑘𝑔
0.01 = 26.96𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆9 + 𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆9
ℎ
𝑘𝑔
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆9 = 0.0004
ℎ
𝑘𝑔
𝑚𝐶7 𝐻5 𝑁3𝑂6,𝑆8 = 0.01
ℎ
C7H8O Balance:
𝑚𝐶7𝐻8 𝑂,𝑆6 = 𝑚𝐶7𝐻8 𝑂,𝑆8 + 𝑚𝐶7𝐻8 𝑂,𝑆9
But,
𝑚𝐶7𝐻8 𝑂,𝑆8
𝑚𝐶7𝐻8 𝑂,𝑆9 = 101.95
𝑘𝑔
1,214.43
ℎ = 101.95
𝑘𝑔 𝑘𝑔
444.64 + 1,348.72
ℎ ℎ
𝑚𝐶7𝐻8 𝑂,𝑆8 = 60.35𝑚𝐶7𝐻8 𝑂,𝑆9
Thus,
𝑘𝑔
6.80 = 60.35𝑚𝐶7𝐻8 𝑂,𝑆9 + 𝑚𝐶7𝐻8 𝑂,𝑆9
ℎ
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆9 = 0.11
ℎ
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆8 = 6.69
ℎ
824
C7H7NO3 Balance:
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆6 = 𝑚𝐶7𝐻7 𝑁𝑂3,𝑆8 + 𝑚𝐶7𝐻7 𝑁𝑂3,𝑆9
But,
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆9 = 101.73
𝑘𝑔
1,214.43
ℎ = 101.73
𝑘𝑔 𝑘𝑔
444.64 + 1,348.72
ℎ ℎ
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆8 = 36.37𝑚𝐶7𝐻7 𝑁𝑂3,𝑆9
Thus,
𝑘𝑔
0.05 = 36.37𝑚𝐶7𝐻7 𝑁𝑂3,𝑆9 + 𝑚𝐶7𝐻7 𝑁𝑂3,𝑆9
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆9 = 0.0013
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆8 = 0.05
ℎ
C7H6N2O5 Balance:
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆6 = 𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆8 + 𝑚𝐶7 𝐻6 𝑁2𝑂5,𝑆9
But,
𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆9 = 102.1
𝑘𝑔
1,214.43
ℎ = 102.1
𝑘𝑔 𝑘𝑔
444.64 + 1,348.72
ℎ ℎ
825
𝑚𝐶7 𝐻6 𝑁2𝑂5,𝑆8 = 85.25𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆9

Thus,
𝑘𝑔
0.0020 = 85.25𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆9 + 𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆9
ℎ
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆9 = 0.00002
ℎ
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆8 = 0.0020
ℎ
HNO3 Balance:
𝑚𝐻𝑁𝑂3,𝑆6 = 𝑚𝐻𝑁𝑂3,𝑆8 + 𝑚𝐻𝑁𝑂3,𝑆9
But,
𝑚𝐻𝑁𝑂3,𝑆8
𝑚𝐻𝑁𝑂3,𝑆9 = 10−0.21
𝑘𝑔
1,214.43
ℎ = 10−0.21
𝑘𝑔 𝑘𝑔
444.64 + 1,348.72
ℎ ℎ
Thus,
𝑘𝑔
62.16 = 0.42𝑚𝐻𝑁𝑂3,𝑆9 + 𝑚𝐻𝑁𝑂3,𝑆9
ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂3,𝑆9 = 43.85
ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂3,𝑆8 = 18.31
ℎ
826
HNO2 Balance:
But,
𝑚𝐻𝑁𝑂2,𝑆9 = 10−3.7
𝑘𝑔
1,214.43
ℎ = 10−3.7
𝑘𝑔 𝑘𝑔
444.64 + 1,348.72
ℎ ℎ
Thus,
𝑘𝑔
1.13 = 0.0001𝑚𝐻𝑁𝑂2,𝑆9 + 𝑚𝐻𝑁𝑂2,𝑆9
ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂2,𝑆9 = 1.13
ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂2,𝑆8 = 0.0002
ℎ
827
EQUIPMENT NAME NITRATING ACID MIXER

Equipment Code M-101
Temperature 58.33⁰C
Pressure 101.325 kPa
Description Nitric acid and recycled sulfuric acid
will be mixed to produce nitrating
acid.
1 2
T-102 T-103
4 54
M-101
INLET STREAMS
STREAM 1
H2O 9.70 1.42%
HNO3 669.23 98.00%
HNO2 3.41 0.50%
H2SO4 0.55 0.08%
TOTAL 682.88 100.00%
828
STREAM 2
H2O 0.02 2.00%
H2SO4 0.88 98.00%
TOTAL 0.90 100.00%
STREAM 54
C7H8 0.02 0.0015%
C7H8O 0.08 0.01%
H2O 74.90 5.25%
HNO3 4.89 0.34%
HNO2 0.68 0.05%
H2SO4 1,346.80 94.36%
TOTAL 1,427.37 100.00%
OUTLET STREAMS
STREAM 4
Temperature (⁰C) 58.33
C7H8 0.02 0.0010%
C7H8O 0.08 0.0037%
H2O 84.62 4.01%
HNO3 674.11 31.93%
HNO2 4.09 0.19%
H2SO4 1,348.23 63.86%
TOTAL 2,111.15 100.00%
829
Data:
• The temperature of the mixed acid is maintained at 60⁰C to prevent the
decomposition of nitric acid (Liu, 2019).
• Nitration is carried out using nitrating acid (a mixture of sulfuric acid
(usually 85–98 wt. %) and nitric acid (approximately 65 wt. % or 98 wt-
%) (Falcke et al., 2017).
• A slight excess of nitric acid (1.4%) is maintained during nitration
(Ruhweza, 2018).
• The ratio of sulfuric acid to nitric acid in the nitrating acid is 2:1
(Ruhweza, 2018).
Theoretical HNO3 Requirement in R-102:

𝐶7 𝐻8 + 2𝐻𝑁𝑂3 → 𝐶7 𝐻6 𝑁2 𝑂4 + 2𝐻2 𝑂
𝐶7 𝐻7 𝑁𝑂2 + 𝐻𝑁𝑂3 → 𝐶7 𝐻6 𝑁2 𝑂4 + 𝐻2 𝑂
From S-101 calculations,
𝑘𝑔
𝑚𝐶7𝐻8 = 78.09
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2 = 1,214.43
ℎ
𝑡ℎ𝑒𝑜 𝐻𝑁𝑂3 𝑟𝑒𝑞𝑢𝑖𝑟𝑒𝑚𝑒𝑛𝑡 𝑖𝑛 𝑅 − 102
= 78.09 ( )( )( )
𝑘𝑔 𝐶7 𝐻7 𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻7 𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂3 63.012 𝑘𝑔 𝐻𝑁𝑂3
+ 1,214.43 ( )( )( )
ℎ 137.138 𝑘𝑔 𝐶7 𝐻7 𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻7 𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂3
𝑘𝑔
𝑡ℎ𝑒𝑜 𝐻𝑁𝑂3 𝑟𝑒𝑞𝑢𝑖𝑟𝑒𝑚𝑒𝑛𝑡 𝑖𝑛 𝑅 − 102 = 664.81
ℎ
830
HNO3 in Stream 4:
𝑘𝑔
𝑚𝐻𝑁𝑂3,𝑆4 = (1 + 0.014) (664.81 )
ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂3,𝑆4 = 674.11
ℎ
HNO3 Balance:
𝑚𝐻𝑁𝑂3,𝑆1 + 𝑚𝐻𝑁𝑂3,𝑆54 = 𝑚𝐻𝑁𝑂3,𝑆4
𝑘𝑔 𝑘𝑔
𝑚𝐻𝑁𝑂3,𝑆1 + 4.89 = 674.11
ℎ ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂3,𝑆1 = 669.23
ℎ
H2O 1.42%
HNO3 98.00%
HNO2 0.50%
H2SO4 0.08%
Source: alibaba.com
HNO3 in Stream 1:
𝑘𝑔
669.23 = 0.9800(𝑚𝑆1 )
ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂3,𝑆1 = 682.88
ℎ
831
H2O in Stream 1:
𝑚𝐻2 𝑂,𝑆1 = 𝑥𝐻2 𝑂,𝑆1 𝑚𝑆1
𝑘𝑔
𝑚𝐻2 𝑂,𝑆1 = 0.0142 (682.88 )
ℎ
𝑘𝑔
𝑚𝐻2 𝑂,𝑆1 = 9.70
ℎ
HNO2 in Stream 1:
𝑘𝑔
𝑚𝐻𝑁𝑂2,𝑆1 = 0.0050 (682.88 )
ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂2,𝑆1 = 3.41
ℎ
H2SO4 in Stream 1:
𝑘𝑔
𝑚𝐻2 𝑆𝑂4,𝑆1 = 0.0008 (682.88 )
ℎ
𝑘𝑔
𝑚𝐻2𝑆𝑂4,𝑆1 = 0.55
ℎ
H2SO4 to HNO3 Ratio:

𝑚𝐻2 𝑆𝑂4,𝑆4
=2
𝑚𝐻2 𝑆𝑂4,𝑆4
=2
𝑘𝑔
674.11
ℎ
𝑘𝑔
𝑚𝐻2 𝑆𝑂4,𝑆4 = 1,348.23
ℎ
832
H2O 2.00%
H2SO4 98.00%
Source: alibaba.com
H2SO4 Balance:
𝑚𝐻2 𝑆𝑂4,𝑆1 + 𝑚𝐻2 𝑆𝑂4,𝑆2 + 𝑚𝐻2 𝑆𝑂4,𝑆54 = 𝑚𝐻2 𝑆𝑂4,𝑆4
0.55 + 𝑚𝐻2 𝑆𝑂4,𝑆2 + 1,346.80 = 1,348.23
ℎ ℎ ℎ
𝑘𝑔
𝑚𝐻2𝑆𝑂4,𝑆2 = 0.88
ℎ
H2SO4 in Stream 2:
𝑘𝑔
0.88 = 0.9800(𝑚𝑆2 )
ℎ
𝑘𝑔
𝑚𝑆2 = 0.90
ℎ
H2O in Stream 2:
𝑚𝐻2 𝑂,𝑆2 = 𝑥𝐻2 𝑂,𝑆2 𝑚𝑆2
𝑘𝑔
𝑚𝐻2𝑂,𝑆2 = 0.0200 (0.90 )
ℎ
𝑘𝑔
𝑚𝐻2 𝑂,𝑆1 = 0.02
ℎ
833
Overall Material Balance:

𝑚𝑆1 + 𝑚2 + 𝑚𝑆54 = 𝑚𝑆4
682.88 + 0.90 + 1,427.37 = 𝑚𝑆4
ℎ ℎ ℎ
𝑘𝑔
𝑚𝑆4 = 2,111.15
ℎ
C7H8 Balance:
𝑚𝐶7𝐻8 ,𝑆54 = 𝑚𝐶7𝐻8 ,𝑆4
𝑘𝑔
𝑚𝐶7𝐻8 ,𝑆4 = 0.02
ℎ
C7H8O Balance:
𝑚𝐶7𝐻8 𝑂 ,𝑆54 = 𝑚𝐶7𝐻8 𝑂 ,𝑆4
𝑘𝑔
𝑚𝐶7𝐻8 𝑂 ,𝑆4 = 0.08
ℎ
H2O Balance:
𝑚𝐻2𝑂,𝑆1 + 𝑚𝐻2 𝑂,𝑆2 + 𝑚𝐻2 𝑂,𝑆54 = 𝑚𝐻2 𝑂,𝑆4
9.70 + 0.02 + 74.90 = 𝑚𝐻2 𝑂,𝑆4
ℎ ℎ ℎ
𝑘𝑔
𝑚𝐻2 𝑂,𝑆4 = 84.62
ℎ
HNO2 Balance:
𝑚𝐻𝑁𝑂2,𝑆1 + 𝑚𝐻𝑁𝑂2,𝑆54 = 𝑚𝐻𝑁𝑂2,𝑆4
𝑘𝑔 𝑘𝑔
3.41 + 0.68 = 𝑚𝐻𝑁𝑂2,𝑆4
ℎ ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂2,𝑆4 = 4.09
ℎ
834
EQUIPMENT NAME NITRATION REACTOR 2

Temperature 70⁰C
Pressure 300 kPa
Description MNT will react with nitric acid to
form DNT.
11
8 10
R-102
INLET STREAMS
STREAM 4
C7H8 0.02 0.0010%
C7H8O 0.08 0.0037%
H2O 84.62 4.01%
HNO3 674.11 31.93%
HNO2 4.09 0.19%
H2SO4 1,348.23 63.86%
TOTAL 2,111.15 100.00%
835
STREAM 8
Pressure (kPa) 300
C7H8 78.09 5.93%
C7H7NO2 1,214.43 92.17%
C7H5N3O6 0.01 0.0007%
C7H8O 6.69 0.51%
C7H7NO3 0.05 0.0035%
C7H6N2O5 0.0020 0.0001%
HNO3 18.31 1.39%
HNO2 0.0002 0.000012%
TOTAL 1,317.58 100.00%
OUTLET STREAMS
STREAM 10
Pressure (kPa) 300
C7H7NO2 3.99 0.12%
C7H6N2O4 1,761.65 51.43%
C7H5N3O6 0.45 0.01%
C7H8O 4.67 0.14%
C7H7NO3 2.80 0.08%
C7H6N2O5 0.27 0.01%
H2O 275.36 8.04%
HNO3 28.00 0.82%
H2SO4 1,348.23 39.36%
TOTAL 3,425.42 100.00%
836
STREAM 11
Pressure (kPa) 300
NO 1.31 39.48%
NO2 2.00 60.52%
TOTAL 3.31 100.00%
Data:
• Nitration temperature should not exceed 70⁰C during dinitration to keep
by-product formation to a minimum (Ruhweza, 2018).
• The following reactions occur inside the reactor (Ruhweza, 2018):
1. Nitration of Toluene
𝐶7 𝐻8 + 𝐻𝑁𝑂3 → 𝐶7 𝐻7 𝑁𝑂2 + 𝐻2 𝑂
2. Nitration of Mononitrotoluene
𝐶7 𝐻7 𝑁𝑂2 + 𝐻𝑁𝑂3 → 𝐶7 𝐻6 𝑁2 𝑂4 + 𝐻2 𝑂
3. Nitration of Monitrotoluene
𝐶7 𝐻6 𝑁2 𝑂4 + 𝐻𝑁𝑂3 → 𝐶7 𝐻5 𝑁3 𝑂6 + 𝐻2 𝑂
4. Nitration of Cresol
𝐶7 𝐻8 𝑂 + 𝐻𝑁𝑂3 → 𝐶7 𝐻7 𝑁𝑂3 + 𝐻2 𝑂
5. Nitration of Nitrocresol
𝐶7 𝐻7 𝑁𝑂3 + 𝐻𝑁𝑂3 → 𝐶7 𝐻6 𝑁2 𝑂5 + 𝐻2 𝑂
6. Dissociation of Nitrous Acid
2𝐻𝑁𝑂2 → 𝑁𝑂 + 𝑁𝑂2 + 𝐻2 𝑂
• Unreacted toluene from R-101 is completely converted to MNT
(Ruhweza, 2018).
• 99.7% of total MNT is converted into DNT and 0.02% of DNT is
converted into TNT (Ruhweza, 2018).
• 30.9% of cresol is converted into nitrocresol and 7.0% of nitrocresol is
converted into dinitrocresol (Ruhweza, 2018).
837
• No nitrous acid exits the reactor (Ruhweza, 2018).
Total C7H8 in R-102:

𝑚𝐶7𝐻8 = 𝑚𝐶7𝐻8 ,𝑆4 + 𝑚𝐶7𝐻8 ,𝑆8
𝑘𝑔 𝑘𝑔
𝑚𝐶7𝐻8 = 0.02 + 78.09
ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻8 = 78.11
ℎ

𝐶7 𝐻8 + 𝐻𝑁𝑂3 → 𝐶7 𝐻7 𝑁𝑂2 + 𝐻2 𝑂
= 78.11 ( )( )( )
𝑘𝑔
ℎ

𝐶7 𝐻8 + 𝐻𝑁𝑂3 → 𝐶7 𝐻7 𝑁𝑂2 + 𝐻2 𝑂
𝑘𝑔 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻7 𝑁𝑂2 137.138 𝑘𝑔 𝐶7 𝐻7 𝑁𝑂2
= 78.11 ( )( )( )
ℎ 92.141 𝑘𝑔 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻7 𝑁𝑂2
𝑘𝑔
𝐶7 𝐻7 𝑁𝑂2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 116.25
ℎ
838

𝐶7 𝐻8 + 𝐻𝑁𝑂3 → 𝐶7 𝐻7 𝑁𝑂2 + 𝐻2 𝑂
𝑘𝑔 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐻2 𝑂 18.015 𝑘𝑔 𝐻2 𝑂
= 78.11 ( )( )( )
ℎ 92.141 𝑘𝑔 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 1 𝑘𝑚𝑜𝑙 𝐻2 𝑂
𝑘𝑔
ℎ
Total C7H7NO2 in R-102:

𝑚𝐶7𝐻7 𝑁𝑂2 = 𝑚𝐶7𝐻7 𝑁𝑂2,𝑆8 + 𝐶7 𝐻7 𝑁𝑂2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
𝑘𝑔 𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2 = 1,214.43 + 116.25
ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2 = 1,330.68
ℎ
C7H7NO2 Consumed in Reaction 2:

𝑘𝑔
𝐶7 𝐻7 𝑁𝑂2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 0.997 (1,330.68 )
ℎ
𝑘𝑔
𝐶7 𝐻7 𝑁𝑂2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 1,326.69
ℎ

𝐶7 𝐻7 𝑁𝑂2 + 𝐻𝑁𝑂3 → 𝐶7 𝐻6 𝑁2 𝑂4 + 𝐻2 𝑂
= 1,326.69 ( )( )( )
𝑘𝑔
ℎ
839
C7H6N2O4 Produced in Reaction 2:

𝐶7 𝐻7 𝑁𝑂2 + 𝐻𝑁𝑂3 → 𝐶7 𝐻6 𝑁2 𝑂4 + 𝐻2 𝑂
𝐶7 𝐻6 𝑁2 𝑂4 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2
𝑘𝑔 𝐶7 𝐻7 𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻7 𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂4 182.135 𝑘𝑔 𝐶7 𝐻6 𝑁2 𝑂4
= 1,326.69 ( )( )( )
ℎ 137.138 𝑘𝑔 𝐶7 𝐻7 𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻7 𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂4
𝑘𝑔
𝐶7 𝐻6 𝑁2 𝑂4 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 1,762.00
ℎ

𝐶7 𝐻7 𝑁𝑂2 + 𝐻𝑁𝑂3 → 𝐶7 𝐻6 𝑁2 𝑂4 + 𝐻2 𝑂
𝐻2 𝑂 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2
𝑘𝑔 𝐶7 𝐻7 𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻7 𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐻2 𝑂 18.015 𝑘𝑔 𝐻2 𝑂
= 1,326.69 ( )( )( )
ℎ 137.138 𝑘𝑔 𝐶7 𝐻7 𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻7 𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐻2 𝑂
𝑘𝑔
𝐻2 𝑂 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 174.28
ℎ
C7H6N2O4 Consumed in Reaction 3:

𝑘𝑔
𝐶7 𝐻6 𝑁2 𝑂4 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 3 = 0.0002 (1,762.00 )
ℎ
𝑘𝑔
𝐶7 𝐻6 𝑁2 𝑂4 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 3 = 0.35
ℎ

𝐶7 𝐻6 𝑁2 𝑂4 + 𝐻𝑁𝑂3 → 𝐶7 𝐻5 𝑁3 𝑂6 + 𝐻2 𝑂
𝑘𝑔 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂3 63.012 𝑘𝑔 𝐻𝑁𝑂3
= 0.35 ( )( )( )
ℎ 182.135 𝑘𝑔 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂3
𝑘𝑔
ℎ
840

𝐶7 𝐻6 𝑁2 𝑂4 + 𝐻𝑁𝑂3 → 𝐶7 𝐻5 𝑁3 𝑂6 + 𝐻2 𝑂
𝐶7 𝐻5 𝑁3 𝑂6 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 3
𝑘𝑔 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻5 𝑁3 𝑂6 227.132 𝑘𝑔 𝐶7 𝐻5 𝑁3 𝑂6
= 0.35 ( )( )( )
ℎ 182.135 𝑘𝑔 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻5 𝑁3 𝑂6
𝑘𝑔
𝐶7 𝐻5 𝑁3 𝑂6 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 3 = 0.44
ℎ

𝐶7 𝐻6 𝑁2 𝑂4 + 𝐻𝑁𝑂3 → 𝐶7 𝐻5 𝑁3 𝑂6 + 𝐻2 𝑂
𝑘𝑔 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐻2 𝑂 18.015 𝑘𝑔 𝐻2 𝑂
= 0.35 ( )( )( )
ℎ 182.135 𝑘𝑔 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐻2 𝑂
𝑘𝑔
ℎ
Total C7H8O in R-102:

𝑚𝐶7𝐻8 𝑂 = 𝑚𝐶7𝐻8 𝑂,𝑆4 + 𝑚𝐶7 𝐻8 𝑂,𝑆8
𝑘𝑔 𝑘𝑔
𝑚𝐶7𝐻8 𝑂 = 0.08 + 6.69
ℎ ℎ
𝑘𝑔
𝑚𝐶7 𝐻8 𝑂 = 6.77
ℎ
C7H8O Consumed in Reaction 4:

𝑘𝑔
𝐶7 𝐻8 𝑂 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 4 = 0.309 (6.77 )
ℎ
𝑘𝑔
𝐶7 𝐻8 𝑂 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 4 = 2.09
ℎ
841

𝐶7 𝐻8 𝑂 + 𝐻𝑁𝑂3 → 𝐶7 𝐻7 𝑁𝑂3 + 𝐻2 𝑂
𝑘𝑔 𝐶7 𝐻8 𝑂 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 𝑂 1 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂3 63.012 𝑘𝑔 𝐻𝑁𝑂3
= 2.09 ( )( )( )
ℎ 108.140 𝑘𝑔 𝐶7 𝐻8 𝑂 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 𝑂 1 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂3
𝑘𝑔
ℎ

𝐶7 𝐻8 𝑂 + 𝐻𝑁𝑂3 → 𝐶7 𝐻7 𝑁𝑂3 + 𝐻2 𝑂
𝑘𝑔 𝐶7 𝐻8 𝑂 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 𝑂 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻7 𝑁𝑂3 153.137 𝑘𝑔 𝐶7 𝐻7 𝑁𝑂3
= 2.09 ( )( )( )
ℎ 108.140 𝑘𝑔 𝐶7 𝐻8 𝑂 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 𝑂 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻7 𝑁𝑂3
𝑘𝑔
𝐶7 𝐻7 𝑁𝑂3 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 4 = 2.96
ℎ

𝐶7 𝐻8 𝑂 + 𝐻𝑁𝑂3 → 𝐶7 𝐻7 𝑁𝑂3 + 𝐻2 𝑂
𝑘𝑔 𝐶7 𝐻8 𝑂 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 𝑂 1 𝑘𝑚𝑜𝑙 𝐻2 𝑂 18.015 𝑘𝑔 𝐻2 𝑂
= 2.09 ( )( )( )
ℎ 108.140 𝑘𝑔 𝐶7 𝐻8 𝑂 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 𝑂 1 𝑘𝑚𝑜𝑙 𝐻2 𝑂
𝑘𝑔
ℎ
Total C7H7NO3 in R-102:

𝑚𝐶7𝐻7 𝑁𝑂3 = 𝑚𝐶7𝐻7 𝑁𝑂3,𝑆8 + 𝐶7 𝐻7 𝑁𝑂3 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 4
𝑘𝑔 𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3 = 0.05 + 2.96
ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3 = 3.01
ℎ
842
C7H7NO3 Consumed in Reaction 5:

𝑘𝑔
𝐶7 𝐻7 𝑁𝑂3 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 5 = 0.07 (3.01 )
ℎ
𝑘𝑔
𝐶7 𝐻7 𝑁𝑂3 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 5 = 0.21
ℎ

𝐶7 𝐻7 𝑁𝑂3 + 𝐻𝑁𝑂3 → 𝐶7 𝐻6 𝑁2 𝑂5 + 𝐻2 𝑂
= 0.21 ( )( )( )
𝑘𝑚𝑜𝑙
ℎ

𝐶7 𝐻7 𝑁𝑂3 + 𝐻𝑁𝑂3 → 𝐶7 𝐻6 𝑁2 𝑂5 + 𝐻2 𝑂
𝐶7 𝐻6 𝑁2 𝑂5 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 5
𝑘𝑔 𝐶7 𝐻7 𝑁𝑂3 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻7 𝑁𝑂3 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂5 198.134 𝑘𝑔 𝐶7 𝐻6 𝑁2 𝑂5
= 0.21 ( )( )( )
ℎ 153.137 𝑘𝑔 𝐶7 𝐻7 𝑁𝑂3 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻7 𝑁𝑂3 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂5
𝑘𝑔
𝐶7 𝐻6 𝑁2 𝑂5 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 5 = 0.27
ℎ

𝐶7 𝐻7 𝑁𝑂3 + 𝐻𝑁𝑂3 → 𝐶7 𝐻6 𝑁2 𝑂5 + 𝐻2 𝑂
𝑘𝑔 𝐶7 𝐻7 𝑁𝑂3 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻7 𝑁𝑂3 1 𝑘𝑚𝑜𝑙 𝐻2 𝑂 18.015 𝑘𝑔 𝐻2 𝑂
= 0.21 ( )( )( )
ℎ 153.137 𝑘𝑔 𝐶7 𝐻7 𝑁𝑂3 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻7 𝑁𝑂3 1 𝑘𝑚𝑜𝑙 𝐻2 𝑂
𝑘𝑔
ℎ
843
Total HNO2 in R-102:

𝑚𝐻𝑁𝑂2 = 𝑚𝐻𝑁𝑂2,𝑆4 + 𝑚𝐻𝑁𝑂2,𝑆8
𝑘𝑔 𝑘𝑔
𝑚𝐻𝑁𝑂2 = 4.09 + 0.0002
ℎ ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂2 = 4.09
ℎ
NO Produced in Reaction 6:
2𝐻𝑁𝑂2 → 𝑁𝑂 + 𝑁𝑂2 + 𝐻2 𝑂
𝑁𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 6
𝑘𝑔 𝐻𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝑁𝑂 30.006 𝑘𝑔 𝑁𝑂
= 4.09 ( )( )( )
ℎ 47.013 𝑘𝑔 𝐻𝑁𝑂2 2 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝑁𝑂
𝑘𝑔
𝑁𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 6 = 1.31
ℎ
NO2 Produced in Reaction 6:

2𝐻𝑁𝑂2 → 𝑁𝑂 + 𝑁𝑂2 + 𝐻2 𝑂
𝑁𝑂2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 6
𝑘𝑔 𝐻𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝑁𝑂2 46.005 𝑘𝑔 𝑁𝑂2
= 4.09 ( )( )( )
ℎ 47.013 𝑘𝑔 𝐻𝑁𝑂2 2 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂2 1 𝑘𝑚𝑜𝑙 𝑁𝑂2
𝑘𝑔
𝑁𝑂2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 6 = 2.00
ℎ

2𝐻𝑁𝑂2 → 𝑁𝑂 + 𝑁𝑂2 + 𝐻2 𝑂
= 4.09 ( )( )( )
𝑘𝑔
ℎ
844
C7H7NO2 Balance:
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆8 + 𝐶7 𝐻7 𝑁𝑂2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
− 𝐶7 𝐻7 𝑁𝑂2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 𝑚𝐶7𝐻7 𝑁𝑂2,𝑆10
1,214.43 + 116.25 − 1,326.69 = 𝑚𝐶7𝐻7 𝑁𝑂2,𝑆10
ℎ ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆10 = 3.99
ℎ
C7H6N2O4 Balance:
𝐶7 𝐻6 𝑁2 𝑂4 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 − 𝐶7 𝐻6 𝑁2 𝑂4 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 3
= 𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆10
𝑘𝑔 𝑘𝑔
1,762.00 − 0.35 = 𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆10
ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆10 = 1,761.65
ℎ
C7H5N3O6 Balance:
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆8 + 𝐶7 𝐻5 𝑁3 𝑂6 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 3 = 𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆10
𝑘𝑔 𝑘𝑔
0.01 + 0.44 = 𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆10
ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆10 = 0.45
ℎ
C7H8O Balance:
𝑚𝐶7𝐻8 𝑂,𝑆4 + 𝑚𝐶7 𝐻8 𝑂,𝑆8 − 𝐶7 𝐻8 𝑂 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 4 = 𝑚𝐶7𝐻8 𝑂,𝑆10
0.08 + 6.69 − 2.09 = 𝑚𝐶7𝐻8 𝑂,𝑆10
ℎ ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆10 = 4.67
ℎ
845
C7H7NO3 Balance:
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆8 + 𝐶7 𝐻7 𝑁𝑂3 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 4
− 𝐶7 𝐻7 𝑁𝑂3 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 5 = 𝑚𝐶7𝐻7 𝑁𝑂3,𝑆10
0.05 + 2.96 − 0.21 = 𝑚𝐶7𝐻7 𝑁𝑂3,𝑆10
ℎ ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆10 = 2.80
ℎ
C7H6N2O5 Balance:
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆8 + 𝐶7 𝐻6 𝑁2 𝑂5 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 5 = 𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆10
𝑘𝑔 𝑘𝑔
0.0020 + 0.27 = 𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆10
ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆10 = 0.27
ℎ
H2O Balance:
𝑚𝐻2 𝑂,𝑆4 + 𝐻2 𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 + 𝐻2 𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2
+ 𝐻2 𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 3 + 𝐻2 𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 4
+ 𝐻2 𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 5 + +𝐻2 𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 6
= 𝑚𝐻2 𝑂,𝑆10
𝑘𝑔 𝑘𝑔 𝑘𝑔 𝑘𝑔 𝑘𝑔 𝑘𝑔 𝑘𝑔
84.62 + 15.27 + 174.28 + 0.03 + 0.35 + 0.02 + 0.78
ℎ ℎ ℎ ℎ ℎ ℎ ℎ
= 𝑚𝐻2𝑂,𝑆10
𝑘𝑔
𝑚𝐻2 𝑂,𝑆10 = 275.36
ℎ
846
HNO3 Balance:
𝑚𝐻𝑁𝑂3 ,𝑆4 + 𝑚𝐻𝑁𝑂3 ,𝑆8 − 𝐻𝑁𝑂3 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 − 𝐻𝑁𝑂3 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2
− 𝐻𝑁𝑂3 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 3 − 𝐻𝑁𝑂3 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 4
− 𝐻𝑁𝑂3 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 5 = 𝑚𝐻𝑁𝑂3 ,𝑆10
𝑘𝑔 𝑘𝑔 𝑘𝑔 𝑘𝑔 𝑘𝑔 𝑘𝑔
674.11 + 18.31 − 53.41 − 609.59 − 0.12 − 1.22
ℎ ℎ ℎ ℎ ℎ ℎ
𝑘𝑔
− 0.09 = 𝑚𝐻𝑁𝑂3,𝑆10
ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂3,𝑆10 = 28.00
ℎ
H2SO4 Balance:
𝑘𝑔
𝑚𝐻2 𝑆𝑂4,𝑆10 = 1,348.23
ℎ
NO Balance:
𝑁𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 6 = 𝑚𝑁𝑂,𝑆11
𝑘𝑔
𝑚𝑁𝑂,𝑆11 = 1.31
ℎ
NO2 Balance:
𝑁𝑂2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 6 = 𝑚𝑁𝑂2,𝑆11
𝑘𝑔
𝑚𝑁𝑂2,𝑆11 = 2.00
ℎ
847
DINITROTOLUENE
EQUIPMENT NAME
SEPARATOR
Temperature 70⁰C
Pressure 300 kPa
Description The reaction mixture from R-102 will
be separated into a crude DNT
fraction and an acid fraction
10 S-102 12
13
INLET STREAM
STREAM 10
Pressure (kPa) 300
C7H7NO2 3.99 0.12%
C7H6N2O4 1,761.65 51.43%
C7H5N3O6 0.45 0.01%
C7H8O 4.67 0.14%
C7H7NO3 2.80 0.08%
C7H6N2O5 0.27 0.01%
H2O 275.36 8.04%
HNO3 28.00 0.82%
H2SO4 1,348.23 39.36%
TOTAL 3,425.42 100.00%
848
OUTLET STREAMS
STREAM 12
Pressure (kPa) 300
C7H7NO2 3.97 0.22%
C7H6N2O4 1,761.65 98.70%
C7H5N3O6 0.44 0.02%
C7H8O 4.63 0.26%
C7H7NO3 2.75 0.15%
C7H6N2O5 0.27 0.02%
HNO3 11.22 0.63%
TOTAL 1,784.93 100.00%
STREAM 13
Pressure (kPa) 300
C7H7NO2 0.02 0.0011%
C7H5N3O6 0.01 0.0006%
C7H8O 0.05 0.0029%
C7H7NO3 0.05 0.0029%
C7H6N2O5 0.0020 0.0001%
H2O 275.36 16.79%
HNO3 16.77 1.02%
H2SO4 1,348.23 82.18%
TOTAL 1,640.49 100.00%
849
Data:
• The partition of coefficients (log K) of mononitrotoluene,
trinitrotoluene, cresol, nitrocresol, and dinitrocresol are 2.3, 1.6, 1.95,
1.73, and 2.1, respectively (Yaw’s Chemical Properties Handbook).
• The partition of coefficient (log K) of nitric acid is -0.21 (Torén, 2009).
C7H6N2O4 Balance:
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆10 = 𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆12
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆12 = 1,761.65
ℎ
H2O Balance:
𝑚𝐻2 𝑂,𝑆10 = 𝑚𝐻2 𝑂,𝑆13
𝑘𝑔
𝑚𝐻2 𝑂,𝑆13 = 275.36
ℎ
H2SO4 Balance:
𝑘𝑔
𝑚𝐻2 𝑆𝑂4,𝑆13 = 1,348.23
ℎ
850
C7H7NO2 Balance:
But,
𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆12
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆13 = 102.3
𝑚𝐻2 𝑂,𝑆13 + 𝑚𝐻2 𝑆𝑂4,𝑆13
𝑘𝑔
1,761.65
ℎ = 102.3
𝑘𝑔 𝑘𝑔
275.36 + 1,348.23
ℎ ℎ
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆12 = 216.49𝑚𝐶7𝐻7 𝑁𝑂2,𝑆13
Thus,
𝑘𝑔
3.99 = 216.49𝑚𝐶7𝐻7 𝑁𝑂2,𝑆13 + 𝑚𝐶7𝐻7 𝑁𝑂2,𝑆13
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆13 = 0.02
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆12 = 3.97
ℎ
C7H5N3O6 Balance:
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆10 = 𝑚𝐶7 𝐻5 𝑁3𝑂6,𝑆12 + 𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆13
But,
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆13 = 101.6
𝑚𝐻2 𝑂,𝑆13 + 𝑚𝐻2 𝑆𝑂4,𝑆13
𝑘𝑔
1,761.65
ℎ = 101.6
𝑘𝑔 𝑘𝑔
275.36 + 1,348.23
ℎ ℎ
851
𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆12 = 43.20𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆13

Thus,
𝑘𝑔
0.45 = 43.20𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆13 + 𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆13
ℎ
𝑘𝑔
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆13 = 0.01
ℎ
𝑘𝑔
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆12 = 0.44
ℎ
C7H8O Balance:
But,
𝑚𝐶7𝐻8 𝑂,𝑆13 = 101.95
𝑚𝐻2𝑂,𝑆13 + 𝑚𝐻2 𝑆𝑂4,𝑆13
𝑘𝑔
1,761.65
ℎ = 101.95
𝑘𝑔 𝑘𝑔
275.36 + 1,348.23
ℎ ℎ
𝑚𝐶7𝐻8 𝑂,𝑆12 = 96.70𝑚𝐶7𝐻8 𝑂,𝑆13
Thus,
𝑘𝑔
4.67 = 96.70𝑚𝐶7𝐻8 𝑂,𝑆13 + 𝑚𝐶7𝐻8 𝑂,𝑆13
ℎ
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆13 = 0.05
ℎ
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆12 = 4.63
ℎ
852
C7H7NO3 Balance:
But,
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆13 = 101.73
𝑚𝐻2𝑂,𝑆13 + 𝑚𝐻2 𝑆𝑂4,𝑆13
𝑘𝑔
1,761.65
ℎ = 101.73
𝑘𝑔 𝑘𝑔
275.36 + 1,348.23
ℎ ℎ
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆12 = 58.27𝑚𝐶7𝐻7 𝑁𝑂3,𝑆13
Thus,
𝑘𝑔
2.80 = 58.27𝑚𝐶7𝐻7 𝑁𝑂3,𝑆13 + 𝑚𝐶7𝐻7 𝑁𝑂3,𝑆13
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆13 = 0.05
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆12 = 2.75
ℎ
C7H6N2O5 Balance:
But,
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆13 = 102.1
𝑚𝐻2 𝑂,𝑆13 + 𝑚𝐻2 𝑆𝑂4,𝑆13
𝑘𝑔
1,761.65
ℎ = 102.1
𝑘𝑔 𝑘𝑔
275.36 + 1,348.23
ℎ ℎ
853
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆12 = 136.60𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆13

Thus,
𝑘𝑔
0.27 = 136.60𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆13 + 𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆13
ℎ
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆13 = 0.0020
ℎ
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆12 = 0.27
ℎ
HNO3 Balance:
But,
𝑚𝐻𝑁𝑂3,𝑆13 = 10−0.21
𝑚𝐻2 𝑂,𝑆13 + 𝑚𝐻2 𝑆𝑂4,𝑆13
𝑘𝑔
1,761.65
ℎ = 10−0.21
𝑘𝑔 𝑘𝑔
275.36 + 1,348.23
ℎ ℎ
Thus,
𝑘𝑔
28.00 = 0.67𝑚𝐻𝑁𝑂3,𝑆13 + 𝑚𝐻𝑁𝑂3,𝑆13
ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂3,𝑆13 = 16.77
ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂3,𝑆12 = 11.22
ℎ
854
EQUIPMENT NAME WATER WASH COLUMN 1

Equipment Code EC-101
Description Crude DNT will be washed with fresh
water to remove dissolved and
suspended acids.
15 HE-102
T-104
12 16
EC-101
INLET STREAMS
STREAM 15
H2O 1,579.58 100.00%
TOTAL 1,579.58 100.00%
855
STREAM 12
Pressure (kPa) 300
C7H7NO2 3.97 0.22%
C7H6N2O4 1,761.65 98.70%
C7H5N3O6 0.44 0.02%
C7H8O 4.63 0.26%
C7H7NO3 2.75 0.15%
C7H6N2O5 0.27 0.02%
HNO3 11.22 0.63%
TOTAL 1,784.93 100.00%
OUTLET STREAM
STREAM 16
C7H7NO2 3.97 0.12%
C7H6N2O4 1,761.65 52.36%
C7H5N3O6 0.44 0.01%
C7H8O 4.63 0.14%
C7H7NO3 2.75 0.08%
C7H6N2O5 0.27 0.01%
H2O 1,579.58 46.95%
HNO3 11.22 0.33%
TOTAL 3,364.51 100.00%
Data:
• The ratio of DNT to water is 1.13:1 (Rendahl & Rodríguez López,
2017).
856
H2O in Stream 15:

𝑚𝑆12
= 1.13
𝑚𝐻2 𝑂,𝑆15
𝑘𝑔
1,784.93
ℎ = 1.13
𝑘𝑔
𝑚𝐻2 𝑂,𝑆15 = 1,579.58 = 𝑚𝑆15
ℎ

𝑚𝑆12 + 𝑚𝑆15 = 𝑚𝑆16
𝑘𝑔 𝑘𝑔
1,784.93 + 1,579.58 = 𝑚𝑆16
ℎ ℎ
𝑘𝑔
𝑚𝑆16 = 3,364.51
ℎ
C7H7NO2 Balance:
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆16 = 3.97
ℎ
C7H6N2O4 Balance:
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆12 = 𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆16
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆16 = 1,761.65
ℎ
C7H5N3O6 Balance:
𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆12 = 𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆16
𝑘𝑔
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆16 = 0.44
ℎ
857
C7H8O Balance:
𝑚𝐶7𝐻8 𝑂,𝑆12 = 𝑚𝐶7𝐻8 𝑂,𝑆16
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆16 = 4.63
ℎ
C7H7NO3 Balance:
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆16 = 2.75
ℎ
C7H6N2O5 Material Balance:

𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆12 = 𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆16
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆16 = 0.27
ℎ
H2O Balance:
𝑚𝐻2 𝑂,𝑆15 = 𝑚𝐻2 𝑂,𝑆16
𝑘𝑔
𝑚𝐻2 𝑂,𝑆16 = 1,579.58
ℎ
HNO3 Balance:
𝑚𝐻𝑁𝑂3,𝑆12 = 𝑚𝐻𝑁𝑂3,𝑆16
𝑘𝑔
𝑚𝐻𝑁𝑂3,𝑆16 = 11.22
ℎ
858
EQUIPMENT NAME CRUDE DNT SEPARATOR 1

Description Wash water will be separated from
crude DNT.
16 S-103 18
17
INLET STREAM
STREAM 16
C7H7NO2 3.97 0.12%
C7H6N2O4 1,761.65 52.36%
C7H5N3O6 0.44 0.01%
C7H8O 4.63 0.14%
C7H7NO3 2.75 0.08%
C7H6N2O5 0.27 0.01%
H2O 1,579.58 46.95%
HNO3 11.22 0.33%
TOTAL 3,364.51 100.00%
859
OUTLET STREAMS
STREAM 17
C7H7NO2 3.96 0.22%
C7H6N2O4 1,761.65 99.07%
C7H5N3O6 0.43 0.02%
C7H8O 4.58 0.26%
C7H7NO3 2.70 0.15%
C7H6N2O5 0.27 0.02%
HNO3 4.57 0.26%
TOTAL 1,778.16 100.00%
STREAM 18
C7H7NO2 0.0178 0.0011%
C7H5N3O6 0.0097 0.0006%
C7H8O 0.05 0.0029%
C7H7NO3 0.05 0.0028%
C7H6N2O5 0.0019 0.0001%
H2O 1,579.58 99.57%
HNO3 6.65 0.42%
TOTAL 1,586.35 100.00%
Data:
• The partition of coefficients (log K) of nitric acid is -0.21 (Torén, 2009).
860
C7H6N2O4 Balance:
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆16 = 𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆17
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆17 = 1,761.65
ℎ
H2O Balance:
𝑚𝐻2 𝑂,𝑆16 = 𝑚𝐻2 𝑂,𝑆18
𝑘𝑔
𝑚𝐻2 𝑂,𝑆18 = 1,579.58
ℎ
C7H7NO2 Balance:
But,
𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆17 2.3
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆18 = 10
𝑘𝑔
1,761.65
ℎ 2.3
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆18 = 10
𝑘𝑔
1,579.58
ℎ
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆17 = 222.52𝑚𝐶7𝐻7 𝑁𝑂2,𝑆18
Thus,
𝑘𝑔
3.97 = 222.52𝑚𝐶7𝐻7 𝑁𝑂2,𝑆18 + 𝑚𝐶7𝐻7 𝑁𝑂2,𝑆18
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆18 = 0.0178
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆17 = 3.96
ℎ
861
C7H5N3O6 Balance:
But,
𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆17 1.6
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆18 = 10
𝑘𝑔
1,761.65
ℎ 1.6
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆18 = 10
𝑘𝑔
1,579.58
ℎ
𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆17 = 44.40𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆18
Thus,
𝑘𝑔
0.44 = 44.40𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆18 + 𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆18
ℎ
𝑘𝑔
𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆18 = 0.0097
ℎ
𝑘𝑔
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆17 = 0.43
ℎ
C7H8O Balance:
But,
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆17 1.95
𝑚𝐶7𝐻8 𝑂,𝑆18 = 10
𝑘𝑔
1,761.65
ℎ 1.95
𝑚𝐶7𝐻8 𝑂,𝑆18 = 10
𝑘𝑔
1,579.58
ℎ
862
𝑚𝐶7𝐻8 𝑂,𝑆17 = 99.40𝑚𝐶7𝐻8 𝑂,𝑆18

Thus,
𝑘𝑔
4.63 = 99.40𝑚𝐶7𝐻8 𝑂,𝑆18 + 𝑚𝐶7𝐻8 𝑂,𝑆18
ℎ
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆18 = 0.05
ℎ
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆17 = 4.58
ℎ
C7H7NO3 Balance:
But,
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆17 1.73
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆18 = 10
𝑘𝑔
1,761.65
ℎ 1.73
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆18 = 10
𝑘𝑔
1,579.58
ℎ
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆17 = 59.89𝑚𝐶7𝐻7 𝑁𝑂3,𝑆18
Thus,
𝑘𝑔
2.75 = 59.89𝑚𝐶7𝐻7 𝑁𝑂3,𝑆18 + 𝑚𝐶7𝐻7 𝑁𝑂3,𝑆18
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆18 = 0.05
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆17 = 2.70
ℎ
863
C7H6N2O5 Balance:
But,
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆17 1.73
𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆18 = 10
𝑘𝑔
1,761.65
ℎ 1.73
𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆18 = 10
𝑘𝑔
1,579.58
ℎ
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆17 = 140.40𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆18
Thus,
𝑘𝑔
0.27 = 140.40𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆18 + 𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆18
ℎ
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆18 = 0.0019
ℎ
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆17 = 0.27
ℎ
HNO3 Balance:
But,
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆17 −0.21
𝑚𝐻𝑁𝑂3,𝑆18 = 10
𝑘𝑔
1,761.65
ℎ −0.21
𝑚𝐻𝑁𝑂3,𝑆18 = 10
𝑘𝑔
1,579.58
ℎ
864
Thus,
𝑘𝑔
11.22 = 0.69𝑚𝐻𝑁𝑂3,𝑆18 + 𝑚𝐻𝑁𝑂3,𝑆18
ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂3,𝑆18 = 6.65
ℎ
𝑘𝑔
𝑚𝐻𝑁𝑂3,𝑆17 = 4.57
ℎ
865
SODIUM HYDROXIDE
EQUIPMENT NAME
SOLUTION MIXER 1
Description Sodium hydroxide and water will be
mixed to form a solution.
22
T-105
23 30
M-102
INLET STREAMS
STREAM 22
NaOH 53.88 99.47%
Na2CO3 0.27 0.50%
NaCl 0.02 0.03%
TOTAL 54.17 100.00%
866
STREAM 30
C7H7NO2 0.02 0.0011%
C7H5N3O6 0.01 0.0006%
C7H8O 0.05 0.0029%
C7H7NO3 0.04 0.0028%
C7H6N2O5 0.0019 0.0001%
H2O 1,569.58 99.99%
NaOH 0.02 0.0016%
NaCl 0.01 0.0003%
NaNO3 0.0014 0.0001%
TOTAL 1,569.73 100.00%
OUTLET STREAM
STREAM 23
C7H7NO2 0.02 0.0011%
C7H5N3O6 0.01 0.0006%
C7H8O 0.05 0.0028%
C7H7NO3 0.04 0.0027%
C7H6N2O5 0.0019 0.0001%
H2O 1,569.58 96.65%
NaOH 53.91 3.32%
Na2CO3 0.27 0.02%
NaCl 0.02 0.0013%
NaNO3 0.0014 0.0001%
TOTAL 1,623.90 100.00%
867
Data:
• The ratio of crude DNT to NaOH in R-103 is 33.0:1 (Rendahl &
Rodríguez López, 2017).
NaOH in Stream 22:

𝑚𝑆17
= 33.0
𝑚𝑁𝑎𝑂𝐻,𝑆22
𝑘𝑔
1,778.16
ℎ = 33.0
𝑘𝑔
𝑚𝑁𝑎𝑂𝐻,𝑆22 = 53.88
ℎ
Stream 22 Composition:
NaOH 99.47%
Na2CO3 0.50%
NaCl 0.03%
Source: alibaba.com

𝑚𝑁𝑎𝑂𝐻,𝑆22 = 𝑥𝑁𝑎𝑂𝐻,𝑆22 𝑚𝑆22
𝑘𝑔
53.88 = 0.9947(𝑚𝑆22 )
ℎ
𝑘𝑔
𝑚𝑆22 = 54.17
ℎ
868
Na2CO3 in Stream 22:

𝑚𝑁𝑎2 𝐶𝑂3,𝑆22 = 𝑥𝑁𝑎2𝐶𝑂3,𝑆22 𝑚𝑆22
𝑘𝑔
𝑚𝑁𝑎2 𝐶𝑂3,𝑆22 = 0.0050 (54.17 )
ℎ
𝑘𝑔
𝑚𝑁𝑎2 𝐶𝑂3,𝑆22 = 0.27
ℎ
NaCl in Stream 22:

𝑚𝑁𝑎𝐶𝑙,𝑆22 = 𝑥𝑁𝑎𝐶𝑙,𝑆22 𝑚𝑆22
𝑘𝑔
𝑚𝑁𝑎𝐶𝑙,𝑆22 = 0.0003 (54.17 )
ℎ
𝑘𝑔
𝑚𝑁𝑎𝐶𝑙,𝑆22 = 0.02
ℎ

𝑚𝑆22 + 𝑚𝑆30 = 𝑚𝑆23
𝑘𝑔 𝑘𝑔
54.17 + 1,569.73 = 𝑚𝑆23
ℎ ℎ
𝑘𝑔
𝑚𝑆23 = 1,623.90
ℎ
C7H7NO2 Balance:
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆23 = 0.02
ℎ
C7H5N3O6 Balance:
𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆30 = 𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆23
𝑘𝑔
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆23 = 0.01
ℎ
869
C7H8O Balance:
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆23 = 0.05
ℎ
C7H7NO3 Balance:
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆23 = 0.04
ℎ
C7H6N2O5 Balance:
𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆30 = 𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆23
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆23 = 0.0019
ℎ
H2O Balance:
𝑚𝐻2 𝑂,𝑆30 = 𝑚𝐻2 𝑂,𝑆23
𝑘𝑔
𝑚𝐻2 𝑂,𝑆23 = 1,569.58
ℎ
NaOH Balance:
𝑚𝑁𝑎𝑂𝐻,𝑆22 + 𝑚𝑁𝑎𝑂𝐻,𝑆30 = 𝑚𝑁𝑎𝑂𝐻,𝑆23
𝑘𝑔 𝑘𝑔
53.88 + 0.02 = 𝑚𝑁𝑎𝑂𝐻,𝑆23
ℎ ℎ
𝑘𝑔
𝑚𝑁𝑎𝑂𝐻,𝑆23 = 53.91
ℎ
870
Na2CO3 Balance:
𝑚𝑁𝑎2 𝐶𝑂3,𝑆22 = 𝑚𝑁𝑎2 𝐶𝑂3,𝑆23
𝑘𝑔
𝑚𝑁𝑎2 𝐶𝑂3,𝑆23 = 0.27
ℎ
NaCl Balance:
𝑚𝑁𝑎𝐶𝑙,𝑆22 + 𝑚𝑁𝑎𝐶𝑙,𝑆30 = 𝑚𝑁𝑎𝐶𝑙,𝑆23
𝑘𝑔
𝑚𝑁𝑎𝐶𝑙,𝑆23 = 0.02
ℎ
NaNO3 Balance:
𝑚𝑁𝑎𝑁𝑂3,𝑆30 = 𝑚𝑁𝑎𝑁𝑂3,𝑆23
𝑘𝑔
𝑚𝑁𝑎𝑁𝑂3,𝑆23 = 0.0014
ℎ
871
EQUIPMENT NAME NEUTRALIZATION COLUMN

Description Crude DNT is reacted with sodium
hydroxide solution to remove residual
acid.
23
17 24
R-103
INLET STREAMS
STREAM 17
C7H7NO2 3.96 0.22%
C7H6N2O4 1,761.65 99.07%
C7H5N3O6 0.43 0.02%
C7H8O 4.58 0.26%
C7H7NO3 2.70 0.15%
C7H6N2O5 0.27 0.02%
HNO3 4.57 0.26%
TOTAL 1,778.16 100.00%
872
STREAM 23
C7H7NO2 0.02 0.0011%
C7H5N3O6 0.01 0.0006%
C7H8O 0.05 0.0028%
C7H7NO3 0.04 0.0027%
C7H6N2O5 0.0019 0.0001%
H2O 1,569.58 96.65%
NaOH 53.91 3.32%
Na2CO3 0.27 0.02%
NaCl 0.02 0.0013%
NaNO3 0.0014 0.0001%
TOTAL 1,623.90 100.00%
OUTLET STREAM
STREAM 24
C7H7NO2 3.97 0.12%
C7H6N2O4 1,761.65 51.78%
C7H5N3O6 0.44 0.01%
C7H8O 4.63 0.14%
C7H7NO3 2.75 0.08%
C7H6N2O5 0.27 0.01%
H2O 1,570.89 46.17%
NaOH 51.01 1.50%
Na2CO3 0.27 0.01%
NaCl 0.02 0.0006%
NaNO3 6.17 0.18%
TOTAL 3,402.06 100.00%
873
Data:
• The reactions between sodium hydroxide and nitric acid is as follows:
𝐻𝑁𝑂3 + 𝑁𝑎𝑂𝐻 → 𝑁𝑎𝑁𝑂3 + 𝐻2 𝑂
NaOH Consumed in Reaction 1:

𝑁𝑎𝑂𝐻 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
𝑘𝑔 𝐻𝑁𝑂3 1 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂3 1 𝑘𝑚𝑜𝑙 𝑁𝑎𝑂𝐻 39.997 𝑘𝑔 𝑁𝑎𝑂𝐻
= 4.57 ( )( )( )
ℎ 63.012 𝑘𝑔 𝐻𝑁𝑂3 1 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂3 1 𝑘𝑚𝑜𝑙 𝑁𝑎𝑂𝐻
𝑘𝑔
𝑁𝑎𝑂𝐻 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 2.90
ℎ
NaNO3 Produced in Reaction 1:

𝑁𝑎𝑁𝑂3 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
𝑘𝑔 𝐻𝑁𝑂3 1 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂3 1 𝑘𝑚𝑜𝑙 𝑁𝑎𝑁𝑂3 84.994 𝑘𝑔 𝑁𝑎𝑁𝑂3
= 4.57 ( )( )( )
ℎ 63.012 𝑘𝑔 𝐻𝑁𝑂3 1 𝑘𝑚𝑜𝑙 𝐻𝑁𝑂3 1 𝑘𝑚𝑜𝑙 𝑁𝑎𝑁𝑂3
𝑘𝑔
𝑁𝑎𝑁𝑂3 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 6.17
ℎ

= 4.57 ( )( )( )
𝑘𝑔
𝑁𝑎𝑁𝑂3 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 1.31
ℎ
874

𝑚𝑆17 + 𝑚𝑆23 = 𝑚𝑆24
𝑘𝑔 𝑘𝑔
1,778.16 + 1,623.90 = 𝑚𝑆24
ℎ ℎ
𝑘𝑔
𝑚𝑆24 = 3,402.06
ℎ
C7H7NO2 Balance:
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆17 + 𝑚𝐶7 𝐻7 𝑁𝑂2,𝑆23 = 𝑚𝐶7𝐻7 𝑁𝑂2,𝑆24
𝑘𝑔 𝑘𝑔
3.96 + 0.02 = 𝑚𝐶7𝐻7 𝑁𝑂2,𝑆24
ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆24 = 3.97
ℎ
C7H6N2O4 Balance:
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆17 = 𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆24
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆24 = 1,761.65
ℎ
C7H5N3O6 Balance:
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆17 + 𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆23 = 𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆24
𝑘𝑔 𝑘𝑔
0.43 + 0.01 = 𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆24
ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆24 = 0.44
ℎ
875
C7H8O Balance:
𝑚𝐶7𝐻8 𝑂,𝑆17 + 𝑚𝐶7𝐻8 𝑂,𝑆23 = 𝑚𝐶7𝐻8 𝑂,𝑆24
𝑘𝑔 𝑘𝑔
4.58 + 0.05 = 𝑚𝐶7𝐻8 𝑂,𝑆24
ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆24 = 4.63
ℎ
C7H7NO3 Balance:
𝑘𝑔 𝑘𝑔
2.70 + 0.04 = 𝑚𝐶7𝐻7 𝑁𝑂3,𝑆24
ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆24 = 2.75
ℎ
C7H6N2O5 Balance:
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆17 + 𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆23 = 𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆24
𝑘𝑔 𝑘𝑔
0.27 + 0.0019 = 𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆24
ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆24 = 0.27
ℎ
H2O Balance:
𝑚𝐻2 𝑂,𝑆23 + 𝐻2 𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 𝑚𝐻2 𝑂,𝑆24
𝑘𝑔 𝑘𝑔
1,569.58 + 1.31 = 𝑚𝐻2 𝑂,𝑆24
ℎ ℎ
𝑘𝑔
𝑚𝐻2 𝑂,𝑆24 = 1,570.89
ℎ
876
NaOH Balance:
𝑚𝑁𝑎𝑂𝐻,𝑆23 − 𝑁𝑎𝑂𝐻 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 𝑚𝑁𝑎𝑂𝐻,𝑆24
𝑘𝑔 𝑘𝑔
53.91 − 2.90 = 𝑚𝑁𝑎𝑂𝐻,𝑆24
ℎ ℎ
𝑘𝑔
𝑚𝑁𝑎𝑂𝐻,𝑆24 = 51.01
ℎ
Na2CO3 Balance:
𝑘𝑔
𝑚𝑁𝑎2 𝐶𝑂3,𝑆24 = 0.27
ℎ
NaCl Balance:
𝑚𝑁𝑎𝐶𝑙,𝑆23 = 𝑚𝑁𝑎𝐶𝑙,𝑆24
𝑘𝑔
𝑚𝑁𝑎𝐶𝑙,𝑆24 = 0.02
ℎ
NaNO3 Balance:
𝑚𝑁𝑎𝑁𝑂3,𝑆23 + 𝑁𝑎𝑁𝑂3 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 𝑚𝑁𝑎𝑁𝑂3,𝑆24
𝑘𝑔 𝑘𝑔
0.0014 + 6.17 = 𝑚𝑁𝑎𝑁𝑂3,𝑆24
ℎ ℎ
𝑘𝑔
𝑚𝑁𝑎𝑁𝑂3,𝑆24 = 6.17
ℎ
877
EQUIPMENT NAME CRUDE DNT SEPARATOR 2

Description Alkaline solution will be separated
from crude DNT.
24 S-104 26
25
INLET STREAM
STREAM 24
C7H7NO2 3.97 0.12%
C7H6N2O4 1,761.65 51.78%
C7H5N3O6 0.44 0.01%
C7H8O 4.63 0.14%
C7H7NO3 2.75 0.08%
C7H6N2O5 0.27 0.01%
H2O 1,570.89 46.17%
NaOH 51.01 1.50%
Na2CO3 0.27 0.01%
NaCl 0.02 0.0006%
NaNO3 6.17 0.18%
TOTAL 3,402.06 100.00%
878
OUTLET STREAMS
STREAM 25
C7H7NO2 3.96 0.22%
C7H6N2O4 1,761.65 99.32%
C7H5N3O6 0.43 0.02%
C7H8O 4.58 0.26%
C7H7NO3 2.70 0.15%
C7H6N2O5 0.27 0.02%
NaOH 0.02 0.0014%
NaCl 0.01 0.0006%
NaNO3 0.0014 0.0001%
TOTAL 1,773.62 100.00%
STREAM 26
C7H7NO2 0.02 0.0011%
C7H5N3O6 0.01 0.0006%
C7H8O 0.05 0.0028%
C7H7NO3 0.04 0.0028%
C7H6N2O5 0.0019 0.0001%
H2O 1,570.89 96.47%
NaOH 50.98 3.13%
Na2CO3 0.27 0.02%
NaCl 0.01 0.0007%
NaNO3 6.17 0.38%
TOTAL 1,628.44 100.00%
879
Data:
• The partition of coefficients (log K) of sodium hydroxide, sodium
chloride, and sodium nitrate are -3.368, -0.036, and -3.7, respectively
(McCullagh, 2018; International Labour Organization & World Health
Organization, 2017).
• Sodium carbonate is practically insoluble in organic solvents (European
Chemicals Agency).
C7H6N2O4 Balance:
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆24 = 𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆25
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆25 = 1,761.65
ℎ
H2O Balance:
𝑚𝐻2 𝑂,𝑆24 = 𝑚𝐻2 𝑂,𝑆26
𝑘𝑔
𝑚𝐻2 𝑂,𝑆26 = 1,570.89
ℎ
880
C7H7NO2 Balance:
But,
𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆25 2.3
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆26 = 10
𝑘𝑔
1,761.65
ℎ 2.3
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆26 = 10
𝑘𝑔
1,570.89
ℎ
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆25 = 223.76𝑚𝐶7𝐻7 𝑁𝑂2,𝑆26
Thus,
𝑘𝑔
3.97 = 223.76𝑚𝐶7𝐻7 𝑁𝑂2,𝑆26 + 𝑚𝐶7𝐻7 𝑁𝑂2,𝑆26
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆26 = 0.02
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆25 = 3.96
ℎ
C7H5N3O6 Balance:
But,
𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆25 1.6
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆26 = 10
𝑘𝑔
1,761.65
ℎ 1.6
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆26 = 10
𝑘𝑔
1,570.89
ℎ
881
𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆25 = 44.65𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆26

Thus,
𝑘𝑔
0.44 = 44.65𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆26 + 𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆26
ℎ
𝑘𝑔
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆26 = 0.01
ℎ
𝑘𝑔
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆25 = 0.43
ℎ
C7H8O Balance:
But,
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆25 1.95
𝑚𝐶7𝐻8 𝑂,𝑆26 = 10
𝑘𝑔
1,761.65
ℎ 1.95
𝑚𝐶7𝐻8 𝑂,𝑆26 = 10
𝑘𝑔
1,570.89
ℎ
𝑚𝐶7𝐻8 𝑂,𝑆25 = 99.95𝑚𝐶7𝐻8 𝑂,𝑆26
Thus,
𝑘𝑔
4.63 = 99.95𝑚𝐶7𝐻8 𝑂,𝑆26 + 𝑚𝐶7𝐻8 𝑂,𝑆26
ℎ
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆26 = 0.05
ℎ
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆25 = 4.58
ℎ
882
C7H7NO3 Balance:
But,
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆25 1.73
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆26 = 10
𝑘𝑔
1,761.65
ℎ 1.73
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆26 = 10
𝑘𝑔
1,570.89
ℎ
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆25 = 60.22𝑚𝐶7𝐻7 𝑁𝑂3,𝑆26
Thus,
𝑘𝑔
2.75 = 60.22𝑚𝐶7𝐻7 𝑁𝑂3,𝑆26 + 𝑚𝐶7𝐻7 𝑁𝑂3,𝑆26
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆26 = 0.04
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆25 = 2.70
ℎ
C7H6N2O5 Balance:
But,
𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆25 2.1
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆26 = 10
𝑘𝑔
1,761.65
ℎ 2.1
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆26 = 10
𝑘𝑔
1,570.89
ℎ
883
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆25 = 141.18𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆26

Thus,
𝑘𝑔
0.27 = 141.18𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆26 + 𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆26
ℎ
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆26 = 0.0019
ℎ
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆25 = 0.27
ℎ
NaOH Balance:
𝑚𝑁𝑎𝑂𝐻,𝑆24 = 𝑚𝑁𝑎𝑂𝐻,𝑆25 + 𝑚𝑁𝑎𝑂𝐻,𝑆26
But,
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆25 −3.368
𝑚𝑁𝑎𝑂𝐻,𝑆26 = 10
𝑘𝑔
1,761.65
ℎ −3.368
𝑘𝑔
1,570.89
ℎ
𝑚𝑁𝑎𝑂𝐻,𝑆25 = 0.0005𝑚𝑁𝑎𝑂𝐻,𝑆26
Thus,
𝑘𝑔
51.01 = 0.0005𝑚𝑁𝑎𝑂𝐻,𝑆26 + 𝑚𝑁𝑎𝑂𝐻,𝑆26
ℎ
𝑘𝑔
𝑚𝑁𝑎𝑂𝐻,𝑆26 = 50.98
ℎ
𝑘𝑔
𝑚𝑁𝑎𝑂𝐻,𝑆25 = 0.02
ℎ
884
Na2CO3 Balance:
𝑘𝑔
𝑚𝑁𝑎2 𝐶𝑂3,𝑆26 = 0.27
ℎ
NaCl Balance:
𝑚𝑁𝑎𝐶𝑙,𝑆24 = 𝑚𝑁𝑎𝐶𝑙,𝑆25 + 𝑚𝑁𝑎𝐶𝑙,𝑆26
But,
𝑚𝑁𝑎𝐶𝑙,𝑆25
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆25 −0.036
𝑚𝑁𝑎𝐶𝑙,𝑆26 = 10
𝑘𝑔
1,761.65
ℎ −0.036
𝑘𝑔
1,570.89
ℎ
𝑚𝑁𝑎𝐶𝑙,𝑆25 = 1.03𝑚𝑁𝑎𝐶𝑙,𝑆26
Thus,
𝑘𝑔
0.02 = 1.03𝑚𝑁𝑎𝐶𝑙,𝑆26 + 𝑚𝑁𝑎𝐶𝑙,𝑆26
ℎ
𝑘𝑔
𝑚𝑁𝑎𝐶𝑙,𝑆26 = 0.01
ℎ
𝑘𝑔
𝑚𝑁𝑎𝐶𝑙,𝑆25 = 0.01
ℎ
885
NaNO3 Balance:
𝑚𝑁𝑎𝑁𝑂3,𝑆24 = 𝑚𝑁𝑎𝑁𝑂3,𝑆25 + 𝑚𝑁𝑎𝑁𝑂3,𝑆26
But,
𝑚𝑁𝑎𝑁𝑂3,𝑆25
𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆25 −3.7
𝑚𝑁𝑎𝑁𝑂3,𝑆26 = 10
𝑘𝑔
1,761.65
ℎ −3.7
𝑘𝑔
1,570.89
ℎ
𝑚𝑁𝑎𝑁𝑂3,𝑆25 = 0.0002𝑚𝑁𝑎𝑁𝑂3,𝑆26
Thus,
𝑘𝑔
6.17 = 0.0002𝑚𝑁𝑎𝑁𝑂3,𝑆26 + 𝑚𝑁𝑎𝑁𝑂3,𝑆26
ℎ
𝑘𝑔
𝑚𝑁𝑎𝑁𝑂3,𝑆26 = 6.17
ℎ
𝑘𝑔
𝑚𝑁𝑎𝑁𝑂3,𝑆25 = 0.0014
ℎ
886
EQUIPMENT NAME WATER WASH COLUMN 2

Equipment Code EC-102
Description Crude DNT will be washed with fresh
water to remove remaining impurities.
25
27 28
HE-104
T-106 EC-102
INLET STREAMS
STREAM 27
H2O 1,569.58 100.00%
TOTAL 1,569.58 100.00%
887
STREAM 25
C7H7NO2 3.96 0.22%
C7H6N2O4 1,761.65 99.32%
C7H5N3O6 0.43 0.02%
C7H8O 4.58 0.26%
C7H7NO3 2.70 0.15%
C7H6N2O5 0.27 0.02%
NaOH 0.02 0.0014%
NaCl 0.01 0.0006%
NaNO3 0.0014 0.0001%
TOTAL 1,773.62 100.00%
OUTLET STREAM
STREAM 28
C7H7NO2 3.96 0.12%
C7H6N2O4 1,761.65 52.69%
C7H5N3O6 0.43 0.01%
C7H8O 4.58 0.14%
C7H7NO3 2.70 0.08%
C7H6N2O5 0.27 0.01%
H2O 1,569.58 46.95%
NaOH 0.02 0.0007%
NaCl 0.01 0.0003%
NaNO3 0.0014 0.000041%
TOTAL 3,343.20 100.00%
888
Data:
• The ratio of DNT to water is 1.13:1 (Rendahl & Rodríguez López,
2017).
H2O in Stream 27:

𝑚𝑆25
= 1.13
𝑛𝐻2 𝑂,𝑆27
𝑘𝑔
1,773.62
ℎ = 1.13
𝑛𝐻2 𝑂,𝑆27
𝑘𝑔
𝑚𝐻2 𝑂,𝑆27 = 1,569.58 = 𝑚𝑆27
ℎ

𝑚𝑆25 + 𝑚𝑆27 = 𝑚𝑆28
𝑘𝑔 𝑘𝑔
1,773.62 + 1,569.58 = 𝑚𝑆28
ℎ ℎ
𝑘𝑔
𝑚𝑆28 = 3,343.20
ℎ
C7H7NO2 Balance:
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆28 = 3.96
ℎ
C7H6N2O4 Balance:
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆25 = 𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆28
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆28 = 1,761.65
ℎ
889
C7H5N3O6 Balance:
𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆25 = 𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆28
𝑘𝑔
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆28 = 0.43
ℎ
C7H8O Balance:
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆28 = 4.58
ℎ
C7H7NO3 Balance:
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆28 = 2.70
ℎ
C7H6N2O5 Balance:
𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆25 = 𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆28
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆28 = 0.27
ℎ
H2O Balance:
𝑚𝐻2 𝑂,𝑆27 = 𝑚𝐻2 𝑂,𝑆28
𝑘𝑔
𝑚𝐻2 𝑂,𝑆28 = 1,569.58
ℎ
NaOH Balance:
𝑚𝑁𝑎𝑂𝐻,𝑆25 = 𝑚𝑁𝑎𝑂𝐻,𝑆28
𝑘𝑔
𝑚𝑁𝑎𝑂𝐻,𝑆28 = 0.02
ℎ
890
NaCl Balance:
𝑘𝑔
𝑚𝑁𝑎𝐶𝑙,𝑆28 = 0.01
ℎ
NaNO3 Balance:
𝑚𝑁𝑎𝑁𝑂3,𝑆25 = 𝑚𝑁𝑎𝑁𝑂3,𝑆28
𝑘𝑔
𝑚𝑁𝑎𝑁𝑂3,𝑆28 = 0.0014
ℎ
891
EQUIPMENT NAME WASHED DNT SEPARATOR

Description Wash water will be separated from the
washed DNT.
28 S-105 30
29
INLET STREAM
STREAM 28
C7H7NO2 3.96 0.12%
C7H6N2O4 1,761.65 52.69%
C7H5N3O6 0.43 0.01%
C7H8O 4.58 0.14%
C7H7NO3 2.70 0.08%
C7H6N2O5 0.27 0.01%
H2O 1,569.58 46.95%
NaOH 0.02 0.0007%
NaCl 0.01 0.0003%
NaNO3 0.0014 0.000041%
TOTAL 3,343.20 100.00%
892
OUTLET STREAMS
STREAM 29
C7H7NO2 3.94 0.22%
C7H6N2O4 1,761.65 99.33%
C7H5N3O6 0.42 0.02%
C7H8O 4.54 0.26%
C7H7NO3 2.66 0.15%
C7H6N2O5 0.27 0.02%
NaCl 0.01 0.0003%
TOTAL 1,773.47 100.00%
STREAM 30
C7H7NO2 0.02 0.0011%
C7H5N3O6 0.01 0.0006%
C7H8O 0.05 0.0029%
C7H7NO3 0.04 0.0028%
C7H6N2O5 0.0019 0.0001%
H2O 1,569.58 99.99%
NaOH 0.02 0.0016%
NaCl 0.01 0.0003%
NaNO3 0.0014 0.0001%
TOTAL 1,569.73 100.00%
893
Data:
• The partition of coefficients (log K) of sodium hydroxide, sodium
chloride, and sodium nitrate are -3.368, -0.036, and -3.7, respectively
(McCullagh, 2018; International Labour Organization & World Health
Organization, 2017).
C7H6N2O4 Balance:
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆28 = 𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆29
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆29 = 1,761.65
ℎ
H2O Balance:
𝑚𝐻2 𝑂,𝑆28 = 𝑚𝐻2 𝑂,𝑆30
𝑘𝑔
𝑚𝐻2 𝑂,𝑆30 = 1,569.58
ℎ
C7H7NO2 Balance:
But,
𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆29 2.3
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆30 = 10
𝑘𝑔
1,761.65
ℎ 2.3
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆30 = 10
𝑘𝑔
1,569.58
ℎ
894
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆29 = 223.94𝑚𝐶7𝐻7 𝑁𝑂2,𝑆30

Thus,
𝑘𝑔
3.96 = 223.94𝑚𝐶7𝐻7 𝑁𝑂2,𝑆30 + 𝑚𝐶7𝐻7 𝑁𝑂2,𝑆30
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆30 = 0.02
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆29 = 3.94
ℎ
C7H5N3O6 Balance:
But,
𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆29 1.6
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆30 = 10
𝑘𝑔
1,761.65
ℎ 1.6
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆30 = 10
𝑘𝑔
1,569.58
ℎ
𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆29 = 44.68𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆30
Thus,
𝑘𝑔
0.43 = 44.68𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆30 + 𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆30
ℎ
𝑘𝑔
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆30 = 0.01
ℎ
𝑘𝑔
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆29 = 0.42
ℎ
895
C7H8O Balance:
But,
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆29 1.95
𝑚𝐶7𝐻8 𝑂,𝑆30 = 10
𝑘𝑔
1,761.65
ℎ 1.95
𝑚𝐶7𝐻8 𝑂,𝑆30 = 10
𝑘𝑔
1,569.58
ℎ
𝑚𝐶7𝐻8 𝑂,𝑆29 = 100.03𝑚𝐶7𝐻8 𝑂,𝑆30
Thus,
𝑘𝑔
4.58 = 100.03𝑚𝐶7𝐻8 𝑂,𝑆30 + 𝑚𝐶7𝐻8 𝑂,𝑆30
ℎ
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆30 = 0.05
ℎ
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆29 = 4.54
ℎ
C7H7NO3 Balance:
But,
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆29 1.73
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆30 = 10
𝑘𝑔
1,761.65
ℎ 1.73
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆30 = 10
𝑘𝑔
1,569.58
ℎ
896
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆29 = 60.27𝑚𝐶7𝐻7 𝑁𝑂3,𝑆30

Thus,
𝑘𝑔
2.70 = 60.27𝑚𝐶7𝐻7 𝑁𝑂3,𝑆30 + 𝑚𝐶7𝐻7 𝑁𝑂3,𝑆30
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆30 = 0.04
ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆29 = 2.66
ℎ
C7H6N2O5 Balance:
But,
𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆29 2.1
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆30 = 10
𝑘𝑔
1,761.65
ℎ 2.1
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆30 = 10
𝑘𝑔
1,569.58
ℎ
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆29 = 141.30𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆30
Thus,
𝑘𝑔
0.27 = 141.30𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆30 + 𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆30
ℎ
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆30 = 0.0019
ℎ
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆29 = 0.27
ℎ
897
NaOH Balance:
𝑚𝑁𝑎𝑂𝐻,𝑆28 = 𝑚𝑁𝑎𝑂𝐻,𝑆29 + 𝑚𝑁𝑎𝑂𝐻,𝑆30
But,
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆29 −3.368
𝑘𝑔
1,761.65
ℎ −3.368
𝑘𝑔
1,569.58
ℎ
𝑚𝑁𝑎𝑂𝐻,𝑆29 = 0.0005𝑚𝑁𝑎𝑂𝐻,𝑆30
Thus,
𝑘𝑔
0.02 = 0.0005𝑚𝑁𝑎𝑂𝐻,𝑆30 + 𝑚𝑁𝑎𝑂𝐻,𝑆30
ℎ
𝑘𝑔
𝑚𝑁𝑎𝑂𝐻,𝑆30 ≈ 0.02
ℎ
𝑘𝑔
𝑚𝑁𝑎𝑂𝐻,𝑆29 ≈ 0
ℎ
NaCl Balance:
𝑚𝑁𝑎𝐶𝑙,𝑆28 = 𝑚𝑁𝑎𝐶𝑙,𝑆29 + 𝑚𝑁𝑎𝐶𝑙,𝑆30
But,
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆29 −0.036
𝑘𝑔
1,761.65
ℎ −0.036
𝑘𝑔
1,569.58
ℎ
898
𝑚𝑁𝑎𝐶𝑙,𝑆29 = 1.03𝑚𝑁𝑎𝐶𝑙,𝑆30
Thus,
𝑘𝑔
0.01 = 1.03𝑚𝑁𝑎𝐶𝑙,𝑆30 + 𝑚𝑁𝑎𝐶𝑙,𝑆30
ℎ
𝑘𝑔
𝑚𝑁𝑎𝐶𝑙,𝑆30 = 0.01
ℎ
𝑘𝑔
𝑚𝑁𝑎𝐶𝑙,𝑆29 = 0.01
ℎ
NaNO3 Balance:
𝑚𝑁𝑎𝑁𝑂3,𝑆28 = 𝑚𝑁𝑎𝑁𝑂3,𝑆29 + 𝑚𝑁𝑎𝑁𝑂3,𝑆30
But,
𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆29 −3.7
𝑘𝑔
1,761.65
ℎ −3.7
𝑘𝑔
1,569.58
ℎ
𝑚𝑁𝑎𝑁𝑂3,𝑆29 = 0.0002𝑚𝑁𝑎𝑁𝑂3,𝑆30
Thus,
𝑘𝑔
0.0014 = 0.0002𝑚𝑁𝑎𝑁𝑂3,𝑆30 + 𝑚𝑁𝑎𝑁𝑂3,𝑆30
ℎ
𝑘𝑔
𝑚𝑁𝑎𝑁𝑂3,𝑆30 ≈ 0.0014
ℎ
𝑘𝑔
𝑚𝑁𝑎𝑁𝑂3,𝑆29 ≈ 0
ℎ
899
EQUIPMENT NAME HYDROGENATION REACTOR

Temperature 120⁰C
Pressure 5000 kPa
Description DNT will react with hydrogen gas to
form toluene diamine.
T-107
31
35
HE-105 CO-101
29 33
HE-106 R-104
32 37
T-108
900
INLET STREAMS
STREAM 29
C7H7NO2 3.94 0.22%
C7H6N2O4 1,761.65 99.33%
C7H5N3O6 0.42 0.02%
C7H8O 4.54 0.26%
C7H7NO3 2.66 0.15%
C7H6N2O5 0.27 0.02%
NaCl 0.01 0.0003%
TOTAL 1,773.47 100.00%
STREAM 31
Pressure (kPa) 5000
H2 116.80 100.00%
TOTAL 116.80 100.00%
STREAM 32
CH3OH 6.67 100.00%
TOTAL 6.67 100.00%
901
STREAM 35
Pressure (kPa) 1493
H2O 17.66 3.91%
H2 58.70 12.99%
CH3OH 375.42 83.10%
TOTAL 451.77 100.00%
STREAM 37
H2O 0.70 0.01%
CH3OH 6,664.50 99.99%
TOTAL 6,665.20 100.00%
OUTLET STREAM
STREAM 33
Pressure (kPa) 5000
C7H7NO2 3.94 0.04%
C7H6N2O4 2.99 0.03%
C7H5N3O6 0.42 0.0047%
C7H8O 4.54 0.05%
C7H7NO3 2.66 0.03%
C7H6N2O5 0.27 0.0030%
C7H10N2 1,179.65 13.09%
H2O 714.15 7.92%
H2 58.70 0.65%
NaCl 0.01 0.0001%
CH3OH 7,046.59 78.17%
TOTAL 9,013.91 100.00%
902
Data:
• The reactor operates at 120⁰C and 50 bar (Barankin et al, 2004).
• The catalytic hydrogenation of DNT to produce TDA occurs according
to the reaction (Barankin et al, 2004).
𝐶7 𝐻6 𝑁2 𝑂4 + 6𝐻2 → 𝐶7 𝐻10 𝑁2 + 4𝐻2 𝑂
• The selectivity for hydrogenation of DNT to TDA is using a palladium
catalyst is 100% (Barankin et al, 2004).
• The degree of conversion of DNT is 99.83% (Barankin et al, 2004).
• Hydrogen is fed to the reactor at 150% of its stoichiometric requirement
(Barankin et al, 2004).
• The ratio of methanol to DNT is 4:1 (Barankin et al, 2004).
Theoretical H2 Requirement:
𝐶7 𝐻6 𝑁2 𝑂4 + 6𝐻2 → 𝐶7 𝐻10 𝑁2 + 4𝐻2 𝑂
𝑡ℎ𝑒𝑜 𝐻2 𝑟𝑒𝑞𝑢𝑖𝑟𝑒𝑚𝑒𝑛𝑡
𝑘𝑔 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂4 6 𝑘𝑚𝑜𝑙 𝐻2 2.016 𝑘𝑔 𝐻2
= 1,761.65 ( )( )( )
ℎ 182.135 𝑘𝑔 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐻2
𝑘𝑔
𝑡ℎ𝑒𝑜 𝐻2 𝑟𝑒𝑞𝑢𝑖𝑟𝑒𝑚𝑒𝑛𝑡 = 117.00
ℎ
Actual H2 Requirement:
𝑚𝐻2 ,𝑆31 + 𝑚𝐻2 ,𝑆35 = 1.5𝑡ℎ𝑒𝑜 𝐻2 𝑟𝑒𝑞𝑢𝑖𝑟𝑒𝑚𝑒𝑛𝑡
𝑘𝑔 𝑘𝑔
𝑚𝐻2,𝑆31 + 58.70 = 1.5 (117.00 )
ℎ ℎ
𝑘𝑔
𝑚𝐻2 ,𝑆31 = 116.80
ℎ
903
CH3OH in Stream 32:

𝑚𝐶𝐻3 𝑂𝐻,𝑆32 + 𝑚𝐶𝐻3 𝑂𝐻,𝑆35 + 𝑚𝐶𝐻3 𝑂𝐻,𝑆37
=4
𝑘𝑔 𝑘𝑔
𝑚𝐶𝐻3 𝑂𝐻,𝑆32 + 375.42 + 6,664.50
ℎ ℎ =4
𝑘𝑔
1,761.65
ℎ
𝑘𝑔
𝑚𝐶𝐻3 𝑂𝐻,𝑆32 = 6.67 = 𝑚𝑆32
ℎ
C7H6N2O4 Consumed in Reaction 1:

𝑘𝑔
𝐶7 𝐻6 𝑁2 𝑂4 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 0.9983 (1,761.65 )
ℎ
𝑘𝑔
𝐶7 𝐻6 𝑁2 𝑂4 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 1,758.65
ℎ
H2 Consumed in Reaction 1:
𝐶7 𝐻6 𝑁2 𝑂4 + 6𝐻2 → 𝐶7 𝐻10 𝑁2 + 4𝐻2 𝑂
𝐻2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
𝑘𝑔 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂4 6 𝑘𝑚𝑜𝑙 𝐻2 2.016 𝑘𝑔 𝐻2
= 1,758.65 ( )( )( )
ℎ 182.135 𝑘𝑔 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐻2
𝑘𝑔
𝐻2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 116.80
ℎ
C7H10N2 Produced in Reaction 1:

𝐶7 𝐻6 𝑁2 𝑂4 + 6𝐻2 → 𝐶7 𝐻10 𝑁2 + 4𝐻2 𝑂
𝐶7 𝐻10 𝑁2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
𝑘𝑔 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻10 𝑁2 122.171 𝑘𝑔 𝐶7 𝐻10 𝑁2
= 1,758.65 ( )( )( )
ℎ 182.135 𝑘𝑔 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻10 𝑁2
𝑘𝑔
𝐶7 𝐻10 𝑁2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 = 1,179.65
ℎ
904

𝐶7 𝐻6 𝑁2 𝑂4 + 6𝐻2 → 𝐶7 𝐻10 𝑁2 + 4𝐻2 𝑂
𝑘𝑔 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂4 4 𝑘𝑚𝑜𝑙 𝐻2 𝑂 18.015 𝑘𝑔 𝐻2 𝑂
= 1,758.65 ( )( )( )
ℎ 182.135 𝑘𝑔 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 𝑂4 1 𝑘𝑚𝑜𝑙 𝐻2 𝑂
𝑘𝑔
ℎ

𝑚𝑆29 + 𝑚𝑆31 + 𝑚𝑆32 + 𝑚𝑆35 + 𝑚𝑆37 = 𝑚𝑆33
𝑘𝑔 𝑘𝑔 𝑘𝑔 𝑘𝑔 𝑘𝑔
1,773.47 + 116.80 + 6.67 + 451.77 + 6,665.20 = 𝑚𝑆33
ℎ ℎ ℎ ℎ ℎ
𝑘𝑔
𝑚𝑆33 = 9,013.91
ℎ
C7H7NO2 Balance
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆33 = 3.94
ℎ
C7H6N2O4 Balance
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆29 − 𝐶7 𝐻6 𝑁2 𝑂4 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆33
𝑘𝑔 𝑘𝑔
1,761.65 − 1,758.65 = 𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆33
ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆33 = 2.99
ℎ
C7H5N3O6 Balance
𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆29 = 𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆33
𝑘𝑔
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆33 = 0.42
ℎ
905
C7H8O Balance
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆33 = 4.54
ℎ
C7H7NO3 Balance
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆33 = 2.66
ℎ
C7H6N2O5 Balance
𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆29 = 𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆33
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆33 = 0.27
ℎ
C7H10N2 Balance
𝐶7 𝐻10 𝑁2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 𝑚𝐶7𝐻10 𝑁2,𝑆33
𝑘𝑔
𝑚𝐶7𝐻10 𝑁2,𝑆33 = 1,179.65
ℎ
H2O Balance
𝑚𝐻2 𝑂𝑆35 + 𝑚𝐻2 𝑂𝑆37 + 𝐻2 𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 𝑚𝐻2 𝑂𝑆33
17.66 + 0.70 + 695.79 = 𝑚𝐻2 𝑂𝑆33
ℎ ℎ ℎ
𝑘𝑔
𝑚𝐻2𝑂𝑆33 = 714.15
ℎ
906
H2 Balance:
𝑚𝐻2 ,𝑆31 + 𝑚𝐻2 ,𝑆35 − 𝐻2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 𝑚𝐻2 ,𝑆33
116.80 + 58.70 − 116.80 = 𝑚𝐻2 ,𝑆33
ℎ ℎ ℎ
𝑘𝑔
𝑚𝐻2,𝑆33 = 58.70
ℎ
NaCl Balance:
𝑘𝑔
𝑚𝑁𝑎𝐶𝑙,𝑆33 = 0.01
ℎ
CH3OH Balance
𝑚𝐶𝐻3 𝑂𝐻,𝑆32 + 𝑚𝐶𝐻3 𝑂𝐻,𝑆35 + 𝑚𝐶𝐻3 𝑂𝐻,𝑆37 = 𝑚𝐶𝐻3 𝑂𝐻,𝑆33
6.67 + 375.42 + 6,664.50 = 𝑚𝐶𝐻3 𝑂𝐻,𝑆33
ℎ ℎ ℎ
𝑘𝑔
𝑚𝐶𝐻3 𝑂𝐻,𝑆33 = 7,046.59
ℎ
907
EQUIPMENT NAME FLASH DRUM

Equipment Code DC-102
Pressure 1493 kPa
Description Unreacted hydrogen gas will be
separated from the methanol-TDA
mixture.
35
33 DC-102
34
908
INLET STREAM
STREAM 33
Pressure (kPa) 5000
C7H7NO2 3.94 0.04%
C7H6N2O4 2.99 0.03%
C7H5N3O6 0.42 0.0047%
C7H8O 4.54 0.05%
C7H7NO3 2.66 0.03%
C7H6N2O5 0.27 0.0030%
C7H10N2 1,179.65 13.09%
H2O 714.15 7.92%
H2 58.70 0.65%
NaCl 0.01 0.0001%
CH3OH 7,046.59 78.17%
TOTAL 9,013.91 100.00%
OUTLET STREAMS
STREAM 34
Pressure (kPa) 1493
C7H7NO2 3.94 0.05%
C7H6N2O4 2.99 0.03%
C7H5N3O6 0.42 0.0049%
C7H8O 4.54 0.05%
C7H7NO3 2.66 0.03%
C7H6N2O5 0.27 0.0031%
C7H10N2 1,179.65 13.78%
H2O 696.49 8.13%
NaCl 0.01 0.0001%
CH3OH 6,671.17 77.91%
TOTAL 8,562.14 100.00%
909
STREAM 35
Pressure (kPa) 1493
H2O 17.66 3.91%
H2 58.70 12.99%
CH3OH 375.42 83.10%
TOTAL 451.77 100.00%
Molar Composition of Feed:

Table 7.6. Molar Composition of Stream 33
Component Molar Flow Rate Mole Fraction
C7H7NO2 0.03 0.0001
C7H6N2O4 0.02 0.0001
C7H5N3O6 0.0018 0.000006
C7H8O 0.04 0.0001
C7H7NO3 0.02 0.0001
C7H6N2O5 0.0014 0.000005
C7H10N2 9.66 0.0324
H2O 39.64 0.1328
H2 29.12 0.0976
CH3OH 219.92 0.7369
TOTAL 298.44 1.0000
910
Flash Calculations:
Table 7.7. Vapor Pressure Correlation Constants for DC-102
𝐵
log 𝑃𝑜 [𝑚𝑚𝐻𝑔] = 𝐴 + + 𝐶 log 𝑇 + 𝐷𝑇 + 𝐸𝑇 2
𝑇
Component A B C D E
C7H7NO2 7.8266 -2.9908E+03 1.1064E+00 -4.9168E-03 2.2375E-06
C7H6N2O4 11.5966 -3.0079E+03 -1.6468E+00 1.5949E-03 -1.8722E-14
C7H5N3O6 6.3156 -2.6756E+03 -4.6215E-02 6.1747E-09 -2.3743E-12
C7H8O 89.4591 -6.0489E+03 -2.9483E+01 1.0936E-02 1.9933E-12
C7H7NO3 3.7708 -4.1871E+03 4.6593E+00 -1.4263E-02 6.0583E-06
C7H6N2O5 -14.5673 -4.2746E+03 1.2904E+01 -2.3800E-02 9.4513E-06
C7H10N2 43.8539 -5.4930E+03 -1.1472E+01 -3.9637E-10 1.2598E-06
H2O 29.8605 -3.1522E+03 -7.3037E+00 2.4247E-09 1.8090E-06
H2 3.4132 -4.1316E+01 1.0947E+00 -6.6896E-10 1.4589E-04
CH3OH 45.6171 -3.2447E+03 -1.3988E+01 6.6365E-03 -1.0507E-13
Source: Yaws, C.L. Chemical Properties Handbook
Activity and Fugacity Coefficients:

Using the NRTL and SRK property package in Aspen Plus,
911
Table 7.8. Flash Calculations for DC-102

T (C) 109.22
P (mmHg) 9913 L/V 6.13
T (K) 382.37
Component Xf P* K X Y
C7H7NO2 0.0001 13.61 0.0018 0.0001 0.0000
C7H6N2O4 0.0001 0.79 0.000105 0.0001 0.0000
C7H5N3O6 0.000006 0.11 0.000014 0.000007 0.0000
C7H8O 0.0001 31.82 0.0042 0.0002 0.0000
C7H7NO3 0.0001 1.13 0.000151 0.0001 0.0000
C7H6N2O5 0.000005 0.40 0.000053 0.000005 0.0000
C7H10N2 0.0324 0.64 0.000085 0.0377 0.0000
H2O 0.1318 759.59 0.1013 0.1508 0.0153
H2 0.0977 2.70E+26 3.60E+22 0.0000 0.6968
CH3OH 0.7377 2,645.90 0.3528 0.8113 0.2862
TOTAL 1.00 1.00
912
Overall Mole Balance:

𝑛𝑆33 = 𝑛𝑆34 + 𝑛𝑆35
But,
𝐿
= 6.13
𝑉
Thus,
𝑘𝑚𝑜𝑙
298.44 = 6.13𝑛𝑆35 + 𝑛𝑆35
ℎ
𝑘𝑚𝑜𝑙
𝑛𝑆35 = 41.83
ℎ
𝑘𝑚𝑜𝑙
𝑛𝑆34 = 256.60
ℎ
913
METHANOL RECOVERY
EQUIPMENT NAME
COLUMN
Temperature 62.86-111.21⁰C
Pressure 101.325-149.58 kPa
Description Methanol will be recovered then
recycled to R-104.
37
34 DC-103
36
914
INLET STREAM
STREAM 34
Pressure (kPa) 1493
C7H7NO2 3.94 0.05%
C7H6N2O4 2.99 0.03%
C7H5N3O6 0.42 0.0049%
C7H8O 4.54 0.05%
C7H7NO3 2.66 0.03%
C7H6N2O5 0.27 0.0031%
C7H10N2 1,179.65 13.78%
H2O 696.49 8.13%
NaCl 0.01 0.0001%
CH3OH 6,671.17 77.91%
TOTAL 8,562.14 100.00%
OUTLET STREAMS
STREAM 36
C7H7NO2 3.94 0.21%
C7H6N2O4 2.99 0.16%
C7H5N3O6 0.42 0.02%
C7H8O 4.54 0.24%
C7H7NO3 2.66 0.14%
C7H6N2O5 0.27 0.01%
C7H10N2 1,179.65 62.19%
H2O 695.79 36.68%
NaCl 0.01 0.0003%
CH3OH 6.67 0.35%
TOTAL 1,896.94 100.00%
915
STREAM 37
H2O 0.70 0.01%
CH3OH 6,664.50 99.99%
TOTAL 6,665.20 100.00%
Data:
• The column operates at 1 atm (Barankin et al., 2004).
• 99% of methanol input is recovered in the distillate (Barankin et al.,
2004).

Feed (kmol/h) 256.63
C7H7NO2 0.03 0.0001
C7H6N2O4 0.02 0.0001
C7H5N3O6 0.0018 0.000007
C7H8O 0.04 0.0002
C7H7NO3 0.02 0.0001
C7H6N2O5 0.0014 0.000005
C7H10N2 9.66 0.0376
H2O 38.66 0.1507
CH3OH 208.20 0.8113
916
Light Key Component:

Table 7.10. Desired Split for Light Key Component
Distillate
Key Component CH3OH
Desired Recovery 0.9990
Xf * F 208.20
Yd * D 207.99
Xw * W 0.21
Heavy Key Component:

Table 7.11. Desired Split for Heavy Key Component
Bottoms
Key Component H2O
Xf * F 38.66
Xw * W 38.62
Yd * D 0.04
Assumed Split:
Table 7.12. Assumed Split of Components in DC-103
Component Xf Xf*F Yd Yd*D Xw Xw*W
C7H7NO2 0.0001 0.03 0.0000 0.00 0.0006 0.03
C7H6N2O4 0.0001 0.02 0.0000 0.00 0.0003 0.02
C7H5N3O6 0.000007 0.0018 0.0000 0.00 0.000038 0.0018
C7H8O 0.0002 0.04 0.0000 0.00 0.0009 0.04
C7H7NO3 0.0001 0.02 0.0000 0.00 0.0004 0.02
C7H6N2O5 0.000005 0.0014 0.0000 0.00 0.000028 0.0014
C7H10N2 0.0376 9.66 0.0000 0.00 0.1987 9.66
H2O 0.1507 38.66 0.0002 0.04 0.7948 38.62
CH3OH 0.8113 208.20 0.9998 207.99 0.0043 0.21
TOTAL 1.0000 256.63 1.0000 208.03 1.0000 48.59
917

𝐵
𝑇
Component A B C D E
C7H7NO2 7.8266 -2.9908E+03 1.1064E+00 -4.9168E-03 2.2375E-06
C7H6N2O4 11.5966 -3.0079E+03 -1.6468E+00 1.5949E-03 -1.8722E-14
C7H5N3O6 6.3156 -2.6756E+03 -4.6215E-02 6.1747E-09 -2.3743E-12
C7H8O 89.4591 -6.0489E+03 -2.9483E+01 1.0936E-02 1.9933E-12
C7H7NO3 3.7708 -4.1871E+03 4.6593E+00 -1.4263E-02 6.0583E-06
C7H6N2O5 -14.5673 -4.2746E+03 1.2904E+01 -2.3800E-02 9.4513E-06
C7H10N2 43.8539 -5.4930E+03 -1.1472E+01 -3.9637E-10 1.2598E-06
H2O 29.8605 -3.1522E+03 -7.3037E+00 2.4247E-09 1.8090E-06
CH3OH 45.6171 -3.2447E+03 -1.3988E+01 6.6365E-03 -1.0507E-13
Activity Coefficients:
Using the NRTL property package in Aspen Plus,
918
Condenser Operating Conditions:

Table 7.14. Test for Condenser Type
P (mmHg) 425.85 T (C) 49 T (K) 322.15
Component Yd Psat K Y
C7H7NO2 0.0000 0.92 0.0047 0.0000
C7H6N2O4 0.0000 0.04 0.0001 0.0000
C7H5N3O6 0.0000 0.01 0.0000 0.0000
C7H8O 0.0000 1.82 0.0024 0.0000
C7H7NO3 0.0000 0.03 0.0001 0.0000
C7H6N2O5 0.0000 0.01 0.0000 0.0000
C7H10N2 0.0000 0.01 0.0000 0.0000
H2O 0.0002 88.16 0.2573 0.0000
CH3OH 0.9998 398.40 1.0001 0.9999
TOTAL 1.00
P (psia) 8.2368 TOTAL CONDENSER
Table 7.15. Condenser Operating Conditions

P (mmHg) 760 T (C) 62.86 T (K) 336.01
C7H7NO2 0.0000 2.10 0.0060 0.0000
C7H6N2O4 0.0000 0.10 0.0001 0.0000
C7H5N3O6 0.0000 0.02 0.0000 0.0000
C7H8O 0.0000 4.44 0.0033 0.0000
C7H7NO3 0.0000 0.09 0.0001 0.0000
C7H6N2O5 0.0000 0.02 0.0000 0.0000
C7H10N2 0.0000 0.05 0.0001 0.0000
H2O 0.0002 170.52 0.2789 0.0001
CH3OH 0.9998 711.00 1.0001 0.9999
TOTAL 1.00
919
Flash Calculations at the Top Plate:

Assuming a pressure drop of 2 psia from the top plate to the condenser,
Table 7.16. Flash Calculations at the Top Plate
P (mmHg) 863.40 T (C) 66.11 T (K) 339.26
Component Yd Psat K X α,HK
C7H7NO2 0.0000 2.51 0.0064 0.0000 0.0224
C7H6N2O4 0.0000 0.13 0.0001 0.0000 0.0005
C7H5N3O6 0.0000 0.02 0.00002 0.0000 0.0001
C7H8O 0.0000 5.39 0.0035 0.0000 0.0123
C7H7NO3 0.0000 0.12 0.0001 0.0000 0.0005
C7H6N2O5 0.0000 0.03 0.00003 0.0000 0.0001
C7H10N2 0.0000 0.06 0.0001 0.0000 0.0002
H2O 0.0002 197.26 0.2840 0.0007 1.0000
CH3OH 0.9998 808.03 1.0005 0.9994 3.5229
TOTAL 1.00
Flash Calculations at the Bottom Plate:

Assuming a pressure drop of 5 psia from the bottom plate to the top plate,
Table 7.17. Flash Calculations at the Bottom Plate
P (mmHg) 1121.90 T (C) 111.21 T (K) 384.36
Component Xw Psat K Y α,HK
C7H7NO2 0.0006 22.17 0.0432 0.0000 0.0349
C7H6N2O4 0.0003 1.34 0.0011 0.0000 0.0009
C7H5N3O6 0.000038 0.17 0.0001 0.0000 0.0001
C7H8O 0.0009 52.37 0.0261 0.0000 0.0210
C7H7NO3 0.0004 2.15 0.0018 0.0000 0.0015
C7H6N2O5 0.000028 0.82 0.0007 0.0000 0.0006
C7H10N2 0.1987 1.25 0.0010 0.0002 0.0008
H2O 0.7948 1,118.00 1.2387 0.9845 1.0000
CH3OH 0.0043 3,721.96 3.5465 0.0152 2.8631
TOTAL 1.00
920
Minimum Number of Stages:

Table 7.18. Minimum Number of Stages for DC-103
α LK D 3.5229 Yd LK * D 207.99
α LK W 2.8631 Yd HK * D 0.04
Xw LK * W 0.21
α ave 3.1759
Xw HK * W 38.62
Minimum Number of Stages 11.95
Split of Non-Key Components:

Table 7.19. Split of Non-Key Components in DC-103
Component α ave Xw*W / Yd*D Xf*F Xw*W Yd*D
C7H7NO2 0.0280 0.0000 0.0287 0.0287 0.0000
C7H6N2O4 0.0007 0.0000 0.0164 0.0164 0.0000
C7H5N3O6 0.0001 0.0000 0.0018 0.0018 0.0000
C7H8O 0.0161 0.0000 0.0419 0.0419 0.0000
C7H7NO3 0.0008 0.0000 0.0174 0.0174 0.0000
C7H6N2O5 0.0003 0.0000 0.0014 0.0014 0.0000
C7H10N2 0.0004 0.0000 9.6558 9.6558 0.0000
Calculated Split:
Table 7.20. Calculated Split of Components in DC-103
C7H7NO2 0.0001 0.03 0.0000 0.0000 0.0006 0.03
C7H6N2O4 0.0001 0.02 0.0000 0.0000 0.0003 0.02
C7H5N3O6 0.000007 0.0018 0.0000 0.0000 0.000038 0.0018
C7H8O 0.0002 0.04 0.0000 0.0000 0.0009 0.04
C7H7NO3 0.0001 0.02 0.0000 0.0000 0.0004 0.02
C7H6N2O5 0.000005 0.0014 0.0000 0.0000 0.000028 0.0014
C7H10N2 0.0376 9.66 0.0000 0.0000 0.1987 9.66
H2O 0.1507 38.66 0.0002 0.04 0.7948 38.62
CH3OH 0.8113 208.20 0.9998 207.99 0.0043 0.21
TOTAL 1.0000 256.63 1.0000 208.03 1.0000 48.59
921
EQUIPMENT NAME DEWATERING COLUMN

Pressure 10-58.25 kPa
Description Water will be removed from the crude
TDA stream.
39
36 DC-104
38
922
INLET STREAM
STREAM 36
C7H7NO2 3.94 0.21%
C7H6N2O4 2.99 0.16%
C7H5N3O6 0.42 0.02%
C7H8O 4.54 0.24%
C7H7NO3 2.66 0.14%
C7H6N2O5 0.27 0.01%
C7H10N2 1,179.65 62.19%
H2O 695.79 36.68%
NaCl 0.01 0.0003%
CH3OH 6.67 0.35%
TOTAL 1,896.94 100.00%
OUTLET STREAMS
STREAM 38
C7H7NO2 0.47 0.04%
C7H6N2O4 2.99 0.25%
C7H5N3O6 0.42 0.04%
C7H8O 0.05 0.0038%
C7H7NO3 2.66 0.22%
C7H6N2O5 0.27 0.02%
C7H10N2 1,179.60 99.42%
NaCl 0.01 0.0005%
TOTAL 1,186.47 100.00%
923
STREAM 39
Pressure (kPa) 10
C7H7NO2 3.47 0.49%
C7H8O 4.49 0.63%
C7H7NO3 0.00 0.0001%
C7H10N2 0.05 0.01%
H2O 695.79 97.93%
CH3OH 6.67 0.94%
TOTAL 710.47 100.00%
Data:
• The column operates at 0.1 bar (Barankin et al., 2004).
• 99% of TDA input is recovered in the bottoms (Barankin et al., 2004).

Feed (kmol/h) 48.59
C7H7NO2 0.03 0.0006
C7H6N2O4 0.02 0.0003
C7H5N3O6 0.0018 0.000038
C7H8O 0.04 0.0009
C7H7NO3 0.02 0.0004
C7H6N2O5 0.0014 0.000028
C7H10N2 9.66 0.1987
H2O 38.62 0.7948
CH3OH 0.21 0.0043
924

Distillate
Key Component C7H8O
Xf * F 0.04
Yd * D 0.0415
Xw * W 0.0004

Bottoms
Key Component C7H7NO2
Xf * F 0.03
Xw * W 0.0034
Yd * D 0.03
Assumed Split:
C7H7NO2 0.0006 0.03 0.0006 0.03 0.0004 0.0034
C7H6N2O4 0.0003 0.02 0.0000 0.00 0.0017 0.02
C7H5N3O6 0.000038 0.0018 0.0000 0.00 0.0002 0.0018
C7H8O 0.0009 0.04 0.0011 0.0415 0.0000 0.0004
C7H7NO3 0.0004 0.02 0.0000 0.00 0.0018 0.02
C7H6N2O5 0.000028 0.0014 0.0000 0.00 0.0001 0.0014
C7H10N2 0.1987 9.66 0.0000 0.00 0.9958 9.66
H2O 0.7948 38.62 0.9929 38.62 0.0000 0.00
CH3OH 0.0043 0.21 0.0054 0.21 0.0000 0.00
TOTAL 1.0000 48.59 1.0000 38.90 1.0000 9.70
925

𝐵
𝑇
Component A B C D E
C7H7NO2 7.8266 -2.9908E+03 1.1064E+00 -4.9168E-03 2.2375E-06
C7H6N2O4 11.5966 -3.0079E+03 -1.6468E+00 1.5949E-03 -1.8722E-14
C7H5N3O6 6.3156 -2.6756E+03 -4.6215E-02 6.1747E-09 -2.3743E-12
C7H8O 89.4591 -6.0489E+03 -2.9483E+01 1.0936E-02 1.9933E-12
C7H7NO3 3.7708 -4.1871E+03 4.6593E+00 -1.4263E-02 6.0583E-06
C7H6N2O5 -14.5673 -4.2746E+03 1.2904E+01 -2.3800E-02 9.4513E-06
C7H10N2 43.8539 -5.4930E+03 -1.1472E+01 -3.9637E-10 1.2598E-06
H2O 29.8605 -3.1522E+03 -7.3037E+00 2.4247E-09 1.8090E-06
CH3OH 45.6171 -3.2447E+03 -1.3988E+01 6.6365E-03 -1.0507E-13
926

P (mmHg) 90.20 T (C) 49 T (K) 322.15
C7H7NO2 0.0006 0.92 0.0130 0.0000
C7H6N2O4 0.0000 0.04 0.0005 0.0000
C7H5N3O6 0.0000 0.01 0.0001 0.0000
C7H8O 0.0011 1.82 0.0230 0.0000
C7H7NO3 0.0000 0.03 0.0003 0.0000
C7H6N2O5 0.0000 0.01 0.0001 0.0000
C7H10N2 0.0000 0.01 0.0002 0.0000
H2O 0.9929 88.16 0.9822 0.9753
CH3OH 0.0054 398.40 4.5790 0.0245
TOTAL 1.00

P (mmHg) 75 T (C) 45.34 T (K) 318.49
C7H7NO2 0.0006 0.74 0.0125 0.0000
C7H6N2O4 0.0000 0.03 0.0005 0.0000
C7H5N3O6 0.0000 0.01 0.0001 0.0000
C7H8O 0.0011 1.42 0.0215 0.0000
C7H7NO3 0.0000 0.02 0.0003 0.0000
C7H6N2O5 0.0000 0.00 0.0001 0.0000
C7H10N2 0.0000 0.01 0.0001 0.0000
H2O 0.9929 73.26 0.9816 0.9747
CH3OH 0.0054 338.65 4.6808 0.0251
TOTAL 1.00
927

P (mmHg) 178.41 T (C) 65.26 T (K) 338.41
C7H7NO2 0.0006 2.40 0.0171 0.0380 1.00
C7H6N2O4 0.0000 0.12 0.0007 0.0000 0.04
C7H5N3O6 0.0000 0.02 0.0001 0.0000 0.01
C7H8O 0.0011 5.13 0.0327 0.0326 1.91
C7H7NO3 0.0000 0.11 0.0006 0.0000 0.04
C7H6N2O5 0.0000 0.03 0.0002 0.0000 0.01
C7H10N2 0.0000 0.06 0.0003 0.0000 0.02
H2O 0.9929 189.91 1.0698 0.9281 62.62
CH3OH 0.0054 781.54 4.5415 0.0012 265.84
TOTAL 1.00

P (mmHg) 436.91 T (C) 261.17 T (K) 534.32
C7H7NO2 0.0004 1,815.22 5.2835 0.0019 1.00
C7H6N2O4 0.0017 212.46 0.4861 0.0008 0.09
C7H5N3O6 0.0002 15.21 0.0348 0.00001 0.01
C7H8O 0.0000 3,613.57 9.4126 0.0004 1.78
C7H7NO3 0.0018 565.96 1.2949 0.0023 0.25
C7H6N2O5 0.0001 410.89 0.9401 0.0001 0.18
C7H10N2 0.9958 436.43 0.9985 0.9943 0.19
H2O 0.0000 35,849.64 82.4638 0.0000 15.61
CH3OH 0.0000 85,915.38 203.8632 0.0000 38.58
TOTAL 1.00
928

α LK D 1.91 Yd LK * D 0.04
α LK W 1.78 Yd HK * D 0.03
Xw LK * W 0.00
α ave 1.85
Xw HK * W 0.00

C7H6N2O4 0.06 0.0000 0.02 0.02 0.0000
C7H5N3O6 0.01 0.0000 0.0018 0.0018 0.0000
C7H7NO3 0.10 0.0003 0.02 0.02 0.0000
C7H6N2O5 0.04 0.0000 0.0014 0.0014 0.0000
C7H10N2 0.06 0.0000 9.66 9.66 0.0004
H2O 31.26 1.62E+07 38.62 0.0000 38.62
CH3OH 101.28 2.37E+09 0.21 0.0000 0.2082
Calculated Split:
C7H7NO2 0.0006 0.03 0.0006 0.03 0.0004 0.0034
C7H6N2O4 0.0003 0.02 0.0000 0.0000 0.0017 0.02
C7H5N3O6 0.000038 0.0018 0.0000 0.0000 0.0002 0.0018
C7H8O 0.0009 0.04 0.0011 0.04 0.00004 0.0004
C7H7NO3 0.0004 0.02 0.00000 0.0000 0.0018 0.02
C7H6N2O5 0.000028 0.0014 0.0000 0.0000 0.0001 0.0014
C7H10N2 0.1987 9.66 0.0000 0.00 0.9958 9.66
H2O 0.7948 38.62 0.9929 38.62 0.0000 0.00
CH3OH 0.0043 0.21 0.0054 0.21 0.0000 0.00
TOTAL 1.0000 48.59 1.0000 38.90 1.0000 9.70
929
PHOSGENE SYNTHESIS
EQUIPMENT NAME
REACTOR
Temperature 100⁰C
Pressure 350.45 kPa
Description Chlorine will react with carbon
monoxide in the gas phase to form
phosgene.
42 43
T-110 T-111
44
R-105
INLET STREAMS
STREAM 42
Pressure (kPa) 500
Cl2 1,399.59 100.00%
TOTAL 1,399.59 100.00%
930
STREAM 43
Pressure (kPa) 500
CO 566.71 100.00%
TOTAL 566.71 100.00%
OUTLET STREAM
STREAM 44
CO 13.82 0.70%
COCl2 1,952.48 99.30%
TOTAL 1,966.30 100.00%
Data:
• The industrial manufacture of phosgene is based on the following
reaction (Ryan et al., 1996):
𝐶𝑂 + 𝐶𝑙2 → 𝐶𝑂𝐶𝑙2
• The reaction occurs in the presence of an activated charcoal catalyst
(Ryan et al., 1996).
• The reactor operates at atmospheric pressure (Ryan et al., 1996).
• Using a 2.5% molar excess of carbon monoxide in the temperature
range of 50-200⁰C, the phosgene product can be made substantially free
of dichlorine (Ryan et al., 1996).
• Complete conversion of dichlorine is ensured (Ryan et al., 1996).
• The ratio of phosgene to TDA in R-106 is 7:1 (Bi et al., 2013).
931
COCl2 Required in R-105:

𝑚𝐶𝑂𝐶𝑙2 ,𝑆44 + 𝑚𝐶𝑂𝐶𝑙2 ,𝑆51
=7
𝑚𝐶7𝐻10 𝑁2 ,𝑆41
From DC-105 calculations,
𝑘𝑔
𝑚𝐶𝑂𝐶𝑙2 ,𝑆51 = 6,304.73
ℎ
𝑘𝑔
𝑚𝐶𝑂𝐶𝑙2 ,𝑆44 + 6,304.73
ℎ =7
𝑘𝑔
1,179.60
ℎ
𝑘𝑔
𝑚𝐶𝑂𝐶𝑙2 ,𝑆44 = 1,952.48
ℎ
Cl2 in Stream 42:

𝑚𝐶𝑙2 ,𝑆42
𝑘𝑔 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑙2 70.905 𝑘𝑔 𝐶𝑙2
= 1,952.48 ( )( )( )
ℎ 98.915 𝑘𝑔 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑙2
𝑘𝑔
𝑚𝐶𝑙2 ,𝑆42 = 1,399.59
ℎ
Theoretical CO Required:
𝑘𝑔 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂
𝑡ℎ𝑒𝑜 𝐶𝑂 = 1,952.48 ( )( )
ℎ 98.915 𝑘𝑔 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2
𝑘𝑚𝑜𝑙
𝑡ℎ𝑒𝑜 𝐶𝑂 = 19.74
ℎ
932
CO in Stream 43:
𝑘𝑚𝑜𝑙 𝑘𝑔
𝑚𝐶𝑂,𝑆43 = 1.025 (19.74 ) (28.010 )
ℎ 𝑘𝑚𝑜𝑙
𝑘𝑔
𝑚𝐶𝑂,𝑆43 = 566.71
ℎ
Cl2 Consumed in Reaction 1:

𝐶𝑙2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
𝑘𝑔 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑙2 70.905 𝑘𝑔 𝐶𝑙2
= 1,952.48 ( )( )( )
ℎ 98.915 𝑘𝑔 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑙2
𝑘𝑔
𝐶𝑙2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 1,399.59
ℎ
CO Consumed in Reaction 1:
𝐶𝑂 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
𝑘𝑔 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂 28.010 𝑘𝑔 𝐶𝑂
= 1,952.48 ( )( )( )
ℎ 98.915 𝑘𝑔 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂
𝑘𝑔
𝐶𝑂 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 552.89
ℎ

𝑚𝑆42 + 𝑚𝑆43 = 𝑚𝑆44
𝑘𝑔 𝑘𝑔
1,399.59 + 566.71 = 𝑚𝑆44
ℎ ℎ
𝑘𝑔
𝑚𝑆44 = 1,966.30
ℎ
933
Cl2 Balance:
𝑚𝐶𝑙2,𝑆42 − 𝐶𝑙2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 𝑚𝐶𝑙2,𝑆44
𝑘𝑔 𝑘𝑔
1,399.59 − 1,399.59 = 𝑚𝐶𝑙2,𝑆44
ℎ ℎ
𝑘𝑔
𝑚𝐶𝑙2 ,𝑆44 = 0
ℎ
CO Balance:
𝑚𝐶𝑂,𝑆43 − 𝐶𝑂 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 𝑚𝐶𝑂,𝑆44
𝑘𝑔 𝑘𝑔
566.71 − 552.89 = 𝑚𝐶𝑂,𝑆44
ℎ ℎ
𝑘𝑔
𝑚𝐶𝑂,𝑆44 = 13.82
ℎ
934
EQUIPMENT NAME PHOSGENE CONDENSER

Equipment Code C-101
Temperature -10⁰C
Description Reaction mixture from R-105 will be
condensed to separate phosgene from
the unreacted gases.
46
45 44
C-101
INLET STREAM
STREAM 44
CO 13.82 0.70%
COCl2 1,952.48 99.30%
TOTAL 1,966.30 100.00%
OUTLET STREAMS
935
STREAM 45
Temperature (⁰C) -10
COCl2 1,907.67 100.00%
TOTAL 1,907.67 100.00%
STREAM 46
CO 13.82 23.58%
COCl2 44.81 76.42%
TOTAL 58.63 100.00%
Flash Calculations:
CO 0.49 0.0244
COCl2 19.74 0.9756
TOTAL 20.23 1.0000
Table 7.34. Vapor Pressure Correlation Constants for C-101

𝐵
𝑇
Component A B C D E
CO 51.8145 -7.8824E+02 -2.2734E+01 5.1225E-02 6.1896E-11
COCl2 46.6551 -2.4657E+03 -1.5351E+01 9.2288E-03 2.1645E-13
936
Table 7.35. Flash Calculations for C-101

T (C) -10
P (mmHg) 760 L/V 20.39
T (K) 263.15
Component Xf Psat K X Y
CO 0.0244 18969578 24960 0.0000 0.5214
COCl2 0.9756 364 0.48 1.0000 0.4790
TOTAL 1.00 1.00
Overall Mole Balance:

𝑛𝑆44 = 𝑛𝑆45 + 𝑛𝑆46
But,
𝐿
= 20.39
𝑉
Thus,
𝑘𝑚𝑜𝑙
20.23 = 20.39𝑛𝑆46 + 𝑛𝑆46
ℎ
𝑘𝑚𝑜𝑙
𝑛𝑆46 = 0.95
ℎ
𝑘𝑚𝑜𝑙
𝑛𝑆45 = 19.29
ℎ
937
COLD PHOSGENATION
EQUIPMENT NAME
REACTOR
Temperature 100⁰C
Pressure 1500 kPa
Description TDA will react with phosgene to form
carbamoylchloride and
dicarbamoylchloride.
51
38
47
45
R-106
INLET STREAMS
STREAM 45
COCl2 1,907.67 100.00%
TOTAL 1,907.67 100.00%
938
STREAM 38
C7H7NO2 0.47 0.04%
C7H6N2O4 2.99 0.25%
C7H5N3O6 0.42 0.04%
C7H8O 0.05 0.0038%
C7H7NO3 2.66 0.22%
C7H6N2O5 0.27 0.02%
C7H10N2 1,179.60 99.42%
NaCl 0.01 0.0005%
TOTAL 1,186.47 100.00%
STREAM 51
C7H8 3,538.81 35.86%
C7H7NO2 0.16 0.0016%
C7H8O 1.58 0.02%
C7H6N2(CO)2 0.17 0.0017%
COCl2 6,304.73 63.89%
HCl 22.86 0.23%
TOTAL 9,868.30 100.00%
OUTLET STREAM
939
STREAM 47
Pressure (kPa) 1500
C7H8 3,538.81 27.30%
C7H7NO2 0.63 0.0049%
C7H6N2O4 2.99 0.02%
C7H5N3O6 0.42 0.0032%
C7H8O 1.63 0.01%
C7H7NO3 2.66 0.02%
C7H6N2O5 0.27 0.0021%
C7H10N2 1.18 0.01%
C7H9N2COCl 498.63 3.85%
C7H8N2(COCl)2 1,715.94 13.24%
C7H6N2(CO)2 0.17 0.0013%
NaCl 0.01 0.0000%
COCl2 6,571.35 50.70%
HCl 627.76 4.84%
TOTAL 12,962.44 100.00%
Data:
• The reactor operates at 1.5 MPa and 100⁰C (Bi et al., 2013).
• TDA reacts with phosgene to form carbamoylchloride and
dicarbamoylchloride (Bi et al., 2013; Li & Chen, 2020).
𝐶7 𝐻10 𝑁2 + 𝐶𝑂𝐶𝑙2 → 𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 + 𝐻𝐶𝑙
𝐶7 𝐻10 𝑁2 + 2𝐶𝑂𝐶𝑙2 → 𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2 + 2𝐻𝐶𝑙
• The reaction can be completed instantly (Li & Chen, 2020).
• The ratio of reaction 1 to reaction 2 is 28/72 (Bi et al., 2013).
940
C7H10N2 Consumed:
𝑘𝑔
𝐶7 𝐻10 𝑁2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 = 0.999 (1,179.60 )
ℎ
𝑘𝑔
𝐶7 𝐻10 𝑁2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 = 1,178.42
ℎ
C7H10N2 Consumed in Reaction 1:

𝑘𝑔 28
𝐶7 𝐻10 𝑁2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 1,178.42 ( )
ℎ 28 + 72
𝑘𝑔
𝐶7 𝐻10 𝑁2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 329.96
ℎ
COCl2 Consumed in Reaction 1:

𝐶𝑂𝐶𝑙2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
𝑘𝑔 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝑘𝑔 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 98.915 𝑘𝑔 𝐶𝑂𝐶𝑙2
= 329.96 ( )( )( )
ℎ 122.171 𝑘𝑔 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2
𝑘𝑔
𝐶𝑂𝐶𝑙2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 267.15
ℎ
C7H9N2COCl Produced in Reaction 1:

𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
𝑘𝑔 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝑘𝑔 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 184.626 𝑘𝑔 𝐶7 𝐻9𝑁2 𝐶𝑂𝐶𝑙
= 329.96 ( )( )( )
ℎ 122.171 𝑘𝑔 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙
𝑘𝑔
𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 498.63
ℎ
941
HCl Produced in Reaction 1:

𝐻𝐶𝑙 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
𝑘𝑔 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝑘𝑔 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝐻𝐶𝑙 36.461 𝑘𝑔 𝐻𝐶𝑙
= 329.96 ( )( )( )
ℎ 122.171 𝑘𝑔 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝐻𝐶𝑙
𝑘𝑔
𝐻𝐶𝑙 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 98.47
ℎ
C7H10N2 Consumed in Reaction 2:

𝑘𝑔 72
𝐶7 𝐻10 𝑁2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 1,178.42 ( )
ℎ 28 + 72
𝑘𝑔
𝐶7 𝐻10 𝑁2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 848.46
ℎ

𝑘𝑔 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝑘𝑔 𝐶7 𝐻10 𝑁2 2 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 98.915 𝑘𝑔 𝐶𝑂𝐶𝑙2
= 848.46 ( )( )( )
ℎ 122.171 𝑘𝑔 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2
𝑘𝑔
𝐶𝑂𝐶𝑙2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 1,373.91
ℎ
C7H8N2(COCl )2 Produced in Reaction 2:

𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2
𝑘𝑔 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝑘𝑔 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2 247.080 𝑘𝑔 𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2
= 848.46 ( )( )( )
ℎ 122.171 𝑘𝑔 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2
𝑘𝑔
𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 1,715.94
ℎ
942

𝑘𝑔 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝑘𝑔 𝐶7 𝐻10 𝑁2 2 𝑘𝑚𝑜𝑙 𝐻𝐶𝑙 36.461 𝑘𝑔 𝐻𝐶𝑙
= 848.46 ( )( )( )
ℎ 122.171 𝑘𝑔 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻10 𝑁2 1 𝑘𝑚𝑜𝑙 𝐻𝐶𝑙
𝑘𝑔
ℎ

𝑚𝑆38 + 𝑚𝑆45 + 𝑚𝑆51 = 𝑚𝑆47
1,186.47 + 1,907.67 + 9,868.30 = 𝑚𝑆47
ℎ ℎ ℎ
𝑘𝑔
𝑚𝑆47 = 12,962.44
ℎ
C7H8 Balance:
𝑚𝐶7𝐻8 ,𝑆51 = 𝑚𝐶7𝐻8 ,𝑆47
𝑘𝑔
𝑚𝐶7𝐻8 ,𝑆47 = 3,538.81
ℎ
C7H7NO2 Balance:
𝑘𝑔 𝑘𝑔
0.47 + 0.16 = 𝑚𝐶7𝐻7 𝑁𝑂2,𝑆47
ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂2,𝑆47 = 0.63
ℎ
C7H6N2O4 Balance:
𝑚𝐶7𝐻6 𝑁2𝑂4,𝑆38 = 𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆47
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2 𝑂4,𝑆47 = 2.99
ℎ
943
C7H5N3O6 Balance:
𝑚𝐶7𝐻5 𝑁3𝑂6,𝑆38 = 𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆47
𝑘𝑔
𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆47 = 0.42
ℎ
C7H8O Balance:
𝑚𝐶7𝐻8 𝑂,𝑆38 + 𝑚𝐶7𝐻8 𝑂,𝑆51 = 𝑚𝐶7𝐻8 𝑂,𝑆47
𝑘𝑔 𝑘𝑔
0.05 + 1.58 = 𝑚𝐶7𝐻8 𝑂,𝑆47
ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻8 𝑂,𝑆47 = 1.63
ℎ
C7H7NO3 Balance:
𝑘𝑔
𝑚𝐶7𝐻7 𝑁𝑂3,𝑆47 = 2.66
ℎ
C7H6N2O5 Balance:
𝑚𝐶7𝐻6 𝑁2𝑂5,𝑆38 = 𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆47
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆47 = 0.27
ℎ
C7H10N2 Balance:
𝑚𝐶7𝐻10 𝑁2,𝑆38 − 𝐶7 𝐻10 𝑁2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 = 𝑚𝐶7𝐻10 𝑁2,𝑆47
𝑘𝑔 𝑘𝑔
1,179.60 − 1,178.42 = 𝑚𝐶7𝐻10 𝑁2,𝑆47
ℎ ℎ
𝑘𝑔
𝑚𝐶7𝐻10 𝑁2 ,𝑆47 = 1.18
ℎ
944
C7H9N2COCl Balance:
𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 𝑚𝐶7𝐻9 𝑁2𝐶𝑂𝐶𝑙,𝑆47
𝑘𝑔
𝑚𝐶7𝐻9 𝑁2 𝐶𝑂𝐶𝑙,𝑆47 = 498.63
ℎ
C7H8N2(COCl)2 Balance:
𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 𝑚𝐶7𝐻8 𝑁2(𝐶𝑂𝐶𝑙)2,𝑆47
𝑘𝑔
𝑚𝐶7𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2,𝑆47 = 1,715.94
ℎ
C7H6N2(CO)2 Balance:
𝑚𝐶7𝐻6 𝑁2(𝐶𝑂)2,𝑆51 = 𝑚𝐶7𝐻6 𝑁2 (𝐶𝑂)2,𝑆47
𝑘𝑔
𝑚𝐶7𝐻6 𝑁2(𝐶𝑂)2,𝑆47 = 0.17
ℎ
NaCl Balance:
𝑘𝑔
𝑚𝑁𝑎𝐶𝑙,𝑆47 = 0.01
ℎ
COCl2 Balance:
𝑚𝐶𝑂𝐶𝑙2 ,𝑆45 + 𝑚𝐶𝑂𝐶𝑙2 ,𝑆51 − 𝐶𝑂𝐶𝑙2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
− 𝐶𝑂𝐶𝑙2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 𝑚𝐶𝑂𝐶𝑙2,𝑆47
1,906.67 + 6,304.73 − 267.15 − 1,373.91 = 𝑚𝐶𝑂𝐶𝑙2 ,𝑆47
ℎ ℎ ℎ ℎ
𝑘𝑔
𝑚𝐶𝑂𝐶𝑙2 ,𝑆47 = 6,571.35
ℎ
945
HCl Balance:
𝑚𝐻𝐶𝑙,𝑆51 + 𝐻𝐶𝑙 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 + 𝐻𝐶𝑙 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2
= 𝑚𝐻𝐶𝑙,𝑆47
22.86 + 98.47 + 506.43 = 𝑚𝐻𝐶𝑙,𝑆47
ℎ ℎ ℎ
𝑘𝑔
𝑚𝐻𝐶𝑙,𝑆47 = 627.76
ℎ
946
HOT PHOSGENATION
EQUIPMENT NAME
REACTOR
Pressure 1661-1659 kPa
Description Carbamoylchloride and
dicarbamoylchloride will react to form
toluene diisocyanate.
C-102
49
52
47
R-107
48
B-101
947
INLET STREAM
STREAM 47
Pressure (kPa) 1500
C7H8 3,538.81 27.30%
C7H7NO2 0.63 0.0049%
C7H6N2O4 2.99 0.02%
C7H5N3O6 0.42 0.0032%
C7H8O 1.63 0.01%
C7H7NO3 2.66 0.02%
C7H6N2O5 0.27 0.0021%
C7H10N2 1.18 0.01%
C7H9N2COCl 498.63 3.85%
C7H8N2(COCl)2 1,715.94 13.24%
C7H6N2(CO)2 0.17 0.0013%
NaCl 0.01 0.000043%
COCl2 6,571.35 50.70%
HCl 627.76 4.84%
TOTAL 12,962.44 100.00%
STREAM 52
Pressure (kPa) 1659
C7H8 3.54 0.12%
COCl2 2,701.76 89.65%
HCl 308.49 10.24%
TOTAL 3,013.79 100.00%
948
OUTLET STREAMS
STREAM 48
Pressure (kPa) 1659
C7H8 3,538.81 30.62%
C7H7NO2 0.63 0.01%
C7H6N2O4 2.99 0.03%
C7H5N3O6 0.42 0.0036%
C7H8O 1.63 0.01%
C7H7NO3 2.66 0.02%
C7H6N2O5 0.27 0.0023%
C7H10N2 1.18 0.01%
C7H9N2COCl 1.50 0.01%
C7H8N2(COCl)2 1.72 0.01%
C7H6N2(CO)2 1,677.43 14.51%
NaCl 0.01 0.00005%
COCl2 6,304.73 54.55%
HCl 22.86 0.20%
TOTAL 11,556.82 100.00%
STREAM 49
Pressure (kPa) 1611
C7H8 3.54 0.08%
COCl2 2,702.03 61.14%
HCl 1,713.84 38.78%
TOTAL 4,419.41 100.00%
949
Data:
• The column operates at 15.9 atm (Li & Chen, 2020).
• Dicarbamoyl chloride decomposes into toluene diisocyanate and
hydrochloric acid (Bi et al., 2013; Li & Chen, 2020).
𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2 → 𝐶7 𝐻6 𝑁2 (𝐶𝑂)2 + 2𝐻𝐶𝑙
• Carbamoyl chloride reacts with phosgene to form toluene diisocyanate
(Li & Chen, 2020).
𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 + 𝐶𝑂𝐶𝑙2 → 𝐶7 𝐻6 𝑁2 (𝐶𝑂)2 + 3𝐻𝐶𝑙
• The reaction conversion rate of carbamoyl chloride at bottom of the
column is 99.7% (Li & Chen, 2020).
• When the carbamoyl chloride conversion rate reaches more than 97%,
dicarbamoyl chloride has reacted completely (Li & Chen, 2020).
• Approximately 30% of the phosgene is recovered in the distillate (Li &
Chen, 2020).
C7H8N2(COCl)2 Consumed in Reaction 1:

𝑘𝑔
𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 0.999 (1,715.94 )
ℎ
𝑘𝑔
𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 1,714.23
ℎ
C7H6N2(CO)2 Produced in Reaction 1:

𝐶7 𝐻6 𝑁2 (𝐶𝑂)2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
𝑘𝑔 𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 (𝐶𝑂)2 174.159 𝑘𝑔 𝐶7 𝐻6 𝑁2 (𝐶𝑂)2
= 1,714.23 ( )( )( )
ℎ 247.080 𝑘𝑔 𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 (𝐶𝑂)2
𝑘𝑔
𝐶7 𝐻6 𝑁2 (𝐶𝑂)2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 1,208.31
ℎ
950

𝑘𝑔 𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2 2 𝑘𝑚𝑜𝑙 𝐻𝐶𝑙 36.461 𝑘𝑔 𝐻𝐶𝑙
= 1,714.23 ( )( )( )
ℎ 247.080 𝑘𝑔 𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻8 𝑁2 (𝐶𝑂𝐶𝑙)2 1 𝑘𝑚𝑜𝑙 𝐻𝐶𝑙
𝑘𝑔
ℎ
C7H9N2COCl Consumed in Reaction 2:

𝑘𝑔
𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 0.997 (498.63 )
ℎ
𝑘𝑔
𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 497.14
ℎ

𝑘𝑔 𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻9𝑁2 𝐶𝑂𝐶𝑙 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 98.915 𝑘𝑔 𝐶𝑂𝐶𝑙2
= 497.14 ( )( )( )
ℎ 184.626 𝑘𝑔 𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2
𝑘𝑔
𝐶𝑂𝐶𝑙2 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 266.35
ℎ
C7H6N2(CO)2 Produced in Reaction 2:

𝐶7 𝐻6 𝑁2 (𝐶𝑂)2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2
𝑘𝑔 𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 (𝐶𝑂)2 174.159 𝑘𝑔 𝐶7 𝐻6 𝑁2 (𝐶𝑂)2
= 497.14 ( )( )( )
ℎ 184.626 𝑘𝑔 𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻6 𝑁2 (𝐶𝑂)2
𝑘𝑔
𝐶7 𝐻6 𝑁2 (𝐶𝑂)2 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 2 = 468.96
ℎ
951

𝑘𝑔 𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 3 𝑘𝑚𝑜𝑙 𝐻𝐶𝑙 36.461 𝑘𝑔 𝐻𝐶𝑙
= 497.14 ( )( )( )
ℎ 184.626 𝑘𝑔 𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 1 𝑘𝑚𝑜𝑙 𝐶7 𝐻9 𝑁2 𝐶𝑂𝐶𝑙 1 𝑘𝑚𝑜𝑙 𝐻𝐶𝑙
𝑘𝑔
ℎ
Molar Composition in Feed Plate:

Table 7.36. Molar Composition in Feed Plate
C7H8 38.44 0.2058
C7H7NO2 0.0046 0.000025
C7H6N2O4 0.02 0.0001
C7H5N3O6 0.0018 0.000010
C7H8O 0.0151 0.000081
C7H7NO3 0.02 0.0001
C7H6N2O5 0.0014 0.000007
C7H10N2 0.01 0.0001
C7H6N2(CO)2 9.63 0.0516
COCl2 91.06 0.4874
HCl 47.63 0.2549

Distillate
Key Component COCl2
Xf * F 91.06
Yd * D 27.32
Xw * W 63.74
952

Bottoms
Key Component C7H8
Xf * F 38.44
Xw * W 38.41
Yd * D 0.04
Assumed Split:
Table 7.39. Assumed Split of Components in R-107
C7H8 0.2058 38.44 0.0005 0.04 0.3414 38.41
C7H7NO2 0.000025 0.0046 0.0000 0.00 0.000041 0.0046
C7H6N2O4 0.0001 0.02 0.0000 0.00 0.0001 0.02
C7H5N3O6 0.000010 0.0018 0.0000 0.00 0.000016 0.0018
C7H8O 0.000081 0.0151 0.0000 0.00 0.0001 0.0151
C7H7NO3 0.0001 0.02 0.0000 0.00 0.0002 0.02
C7H6N2O5 0.000007 0.0014 0.0000 0.00 0.000012 0.0014
C7H10N2 0.0001 0.01 0.0000 0.00 0.0001 0.01
C7H6N2(CO)2 0.0516 9.63 0.0000 0.00 0.0856 9.63
COCl2 0.4874 91.06 0.3674 27.32 0.5666 63.74
HCl 0.2549 47.63 0.6320 46.99 0.0057 0.64
TOTAL 1.0000 186.83 1.0000 74.34 1.0000 112.49
953
Table 7.40. Vapor Pressure Correlation Constants for R-107

𝐵
𝑇
Component A B C D E
C7H8 34.0775 -3.0379E+03 -9.1635E+00 1.0289E-11 2.7035E-06
C7H7NO2 7.8266 -2.9908E+03 1.1064E+00 -4.9168E-03 2.2375E-06
C7H6N2O4 11.5966 -3.0079E+03 -1.6468E+00 1.5949E-03 -1.8722E-14
C7H5N3O6 6.3156 -2.6756E+03 -4.6215E-02 6.1747E-09 -2.3743E-12
C7H8O 89.4591 -6.0489E+03 -2.9483E+01 1.0936E-02 1.9933E-12
C7H7NO3 3.7708 -4.1871E+03 4.6593E+00 -1.4263E-02 6.0583E-06
C7H6N2O5 -14.5673 -4.2746E+03 1.2904E+01 -2.3800E-02 9.4513E-06
C7H10N2 43.8539 -5.4930E+03 -1.1472E+01 -3.9637E-10 1.2598E-06
C7H6N2(CO)2 -18.2929 -3.6537E+03 1.4544E+01 -2.8216E-02 1.2344E-05
COCl2 46.6551 -2.4657E+03 -1.5351E+01 9.2288E-03 2.1645E-13
HCl 43.5455 -1.6279E+03 -1.5214E+01 1.3783E-02 -1.4984E-11

954

P (mmHg) 32952 T (C) 49 T (K) 322.15
C7H8 0.0005 88.19 0.0045 0.0000
C7H7NO2 0.0000 0.92 0.0000 0.0000
C7H6N2O4 0.0000 0.04 0.0000 0.0000
C7H5N3O6 0.0000 0.01 0.0000 0.0000
C7H8O 0.0000 1.82 0.0001 0.0000
C7H7NO3 0.0000 0.03 0.0000 0.0000
C7H6N2O5 0.0000 0.01 0.0000 0.0000
C7H10N2 0.0000 0.01 0.0000 0.0000
C7H6N2(CO)2 0.0000 0.11 0.0000 0.0000
COCl2 0.3674 2,972.14 0.1163 0.0427
HCl 0.6320 59,546.93 1.5151 0.9576
TOTAL 1.00
P (psia) 637.36 PARTIAL CONDENSER
955

T (C) 60.30
P (mmHg) 12084 L/V 0.0598
T (K) 333.45
Component Yd Psat K X Y
C7H8 0.0020 140.55 0.0196 0.0264 0.0005
C7H7NO2 0.0000 1.81 0.0002 0.0000 0.0000
C7H6N2O4 0.0000 0.09 0.0000 0.0000 0.0000
C7H5N3O6 0.0000 0.01 0.0000 0.0000 0.0000
C7H8O 0.0000 3.79 0.0004 0.0000 0.0000
C7H7NO3 0.0000 0.08 0.0000 0.0000 0.0000
C7H6N2O5 0.0000 0.02 0.0000 0.0000 0.0000
C7H10N2 0.0000 0.04 0.0000 0.0000 0.0000
C7H6N2(CO)2 0.0000 0.26 0.0000 0.0000 0.0000
COCl2 0.3948 4,044.85 0.4316 0.8514 0.3674
HCl 0.6032 7.48E+04 5.1917 0.1217 0.6320
TOTAL 1.00 1.00

P (mmHg) 12187 T (C) 60.63 T (K) 333.78
C7H8 0.0005 142.39 0.0197 0.0262 1.0000
C7H7NO2 0.0000 1.85 0.0002 0.0000 0.0114
C7H6N2O4 0.0000 0.09 0.0000 0.0000 0.0007
C7H5N3O6 0.0000 0.02 0.0000 0.0000 0.0001
C7H8O 0.0000 3.87 0.0004 0.0000 0.0218
C7H7NO3 0.0000 0.08 0.0000 0.0000 0.0005
C7H6N2O5 0.0000 0.02 0.0000 0.0000 0.0002
C7H10N2 0.0000 0.04 0.0000 0.0000 0.0003
C7H6N2(CO)2 0.0000 0.26 0.0000 0.0000 0.0017
COCl2 0.3674 4,080 0.4317 0.8512 21.90
HCl 0.6320 75,320 5.1814 0.1220 262.84
TOTAL 1.00
956

P (mmHg) 12446 T (C) 118.66 T (K) 391.81
C7H8 0.3414 949 0.1287 0.0439 1.0000
C7H7NO2 0.000041 30.15 0.0036 0.0000 0.0280
C7H6N2O4 0.0001 1.88 0.0003 0.0000 0.0020
C7H5N3O6 0.000016 0.23 0.0000 0.0000 0.0003
C7H8O 0.0001 71.44 0.0078 0.0000 0.0605
C7H7NO3 0.0002 3.22 0.0004 0.0000 0.0033
C7H6N2O5 0.000012 1.29 0.0002 0.0000 0.0015
C7H10N2 0.0001 1.91 0.0002 0.0000 0.0019
C7H6N2(CO)2 0.0856 8.62 0.0011 0.0001 0.0086
COCl2 0.5666 14,847 1.5382 0.8716 11.95
HCl 0.0057 218,755 14.7361 0.0845 114.51
TOTAL 1.00

Table 7.45. Minimum Number of Stages for R-107
α LK D 21.90 Yd LK * D 27.32
α LK W 11.95 Yd HK * D 0.03844
Xw LK * W 63.74
α ave 16.18
Xw HK * W 38.41
957

Table 7.46. Split of Non-Key Components in R-107
C7H7NO2 0.0179 0.0000 0.00 0.0046 0.0000
C7H6N2O4 0.0011 0.0000 0.02 0.0164 0.0000
C7H5N3O6 0.0002 0.0000 0.0018 0.0018 0.0000
C7H8O 0.0363 0.0000 0.02 0.0151 0.0000
C7H7NO3 0.0013 0.0000 0.02 0.0174 0.0000
C7H6N2O5 0.0005 0.0000 0.0014 0.0014 0.0000
C7H10N2 0.0007 0.0000 0.01 0.0097 0.0000
C7H6N2(CO)2 0.0039 0.0000 9.63 9.6316 0.0000
HCl 173.49 74.97 47.63 0.6270 47.0055
Calculated Split:
Table 7.47. Calculated Split of Components in R-107
C7H8 0.2058 38.44 0.0005 0.04 0.3415 38.41
C7H7NO2 0.000025 0.0046 0.0000 0.0000 0.00004 0.0046
C7H6N2O4 0.0001 0.02 0.0000 0.0000 0.0001 0.02
C7H5N3O6 0.000010 0.0018 0.0000 0.0000 0.000016 0.0018
C7H8O 0.000081 0.0151 0.0000 0.0000 0.00013 0.02
C7H7NO3 0.0001 0.02 0.0000 0.0000 0.0002 0.02
C7H6N2O5 0.000007 0.0014 0.0000 0.0000 0.000012 0.0014
C7H10N2 0.0001 0.01 0.0000 0.0000 0.0001 0.01
C7H6N2(CO)2 0.0516 9.63 0.0000 0.0000 0.0856 9.63
COCl2 0.4874 91.06 0.3674 27.32 0.5667 63.74
HCl 0.2549 47.63 0.6321 47.01 0.0056 0.63
TOTAL 1.0000 186.83 1.0000 74.36 1.0000 112.47
958
EQUIPMENT NAME TDI PURIFICATION COLUMN

Pressure 30-78.25 kPa
Description Crude TDI will be stripped to remove
phosgene and solvent.
51
DC-105 48
50
HE-109
T-114
959
INLET STREAM
STREAM 48
Pressure (kPa) 1659
C7H8 3,538.81 30.62%
C7H7NO2 0.63 0.01%
C7H6N2O4 2.99 0.03%
C7H5N3O6 0.42 0.0036%
C7H8O 1.63 0.01%
C7H7NO3 2.66 0.02%
C7H6N2O5 0.27 0.0023%
C7H10N2 1.18 0.01%
C7H9N2COCl 1.50 0.01%
C7H8N2(COCl)2 1.72 0.01%
C7H6N2(CO)2 1,677.43 14.51%
NaCl 0.01 0.000048%
COCl2 6,304.73 54.55%
HCl 22.86 0.20%
TOTAL 11,556.82 100.00%
OUTLET STREAMS
STREAM 51
Pressure (kPa) 30
C7H8 3,538.81 35.86%
C7H7NO2 0.16 0.0016%
C7H8O 1.57 0.02%
C7H6N2(CO)2 0.17 0.0017%
COCl2 6,304.73 63.89%
HCl 22.86 0.23%
TOTAL 9,868.30 100.00%
960
STREAM 50
C7H7NO2 0.47 0.03%
C7H6N2O4 2.99 0.18%
C7H5N3O6 0.42 0.02%
C7H8O 0.05 0.0032%
C7H7NO3 2.66 0.16%
C7H6N2O5 0.27 0.02%
C7H10N2 1.18 0.07%
C7H9N2COCl 1.50 0.09%
C7H8N2(COCl)2 1.72 0.10%
C7H6N2(CO)2 1,677.26 99.33%
NaCl 0.01 0.0003%
TOTAL 1,688.53 100.00%

C7H8 38.41 0.3415
C7H7NO2 0.00 0.0000
C7H6N2O4 0.02 0.0001
C7H5N3O6 0.0018 0.000016
C7H8O 0.02 0.0001
C7H7NO3 0.02 0.0002
C7H6N2O5 0.0014 0.000012
C7H10N2 0.01 0.0001
C7H6N2(CO)2 9.63 0.0856
COCl2 63.74 0.5667
HCl 0.63 0.0056
961

Distillate
Key Component C7H7NO2
Xf * F 0.0046
Yd * D 0.0011
Xw * W 0.0034

Bottoms
Key Component C7H6N2(CO)2
Xf * F 9.63
Xw * W 9.63
Yd * D 0.0010
Assumed Split:
C7H8 0.3415 38.41 0.3736 38.41 0.0000 0.0000
C7H7NO2 0.0000 0.0046 0.0000 0.00 0.0004 0.00
C7H6N2O4 0.0001 0.02 0.0000 0.00 0.0017 0.02
C7H5N3O6 0.000016 0.0018 0.0000 0.00 0.0002 0.0018
C7H8O 0.000134 0.02 0.0001 0.02 0.0000 0.0000
C7H7NO3 0.0002 0.02 0.0000 0.00 0.0018 0.02
C7H6N2O5 0.000012 0.0014 0.0000 0.00 0.0001 0.0014
C7H10N2 0.0001 0.01 0.0000 0.00 0.0010 0.01
C7H6N2(CO)2 0.0856 9.63 0.00001 0.0010 0.9948 9.63
COCl2 0.5667 63.74 0.6201 63.74 0.0000 0.00
HCl 0.0056 0.63 0.0061 0.63 0.0000 0.00
TOTAL 1.0000 112.47 1.0000 102.79 1.0000 9.68
962

𝐵
𝑇
Component A B C D E
C7H8 34.0775 -3.0379E+03 -9.1635E+00 1.0289E-11 2.7035E-06
C7H7NO2 7.8266 -2.9908E+03 1.1064E+00 -4.9168E-03 2.2375E-06
C7H6N2O4 11.5966 -3.0079E+03 -1.6468E+00 1.5949E-03 -1.8722E-14
C7H5N3O6 6.3156 -2.6756E+03 -4.6215E-02 6.1747E-09 -2.3743E-12
C7H8O 89.4591 -6.0489E+03 -2.9483E+01 1.0936E-02 1.9933E-12
C7H7NO3 3.7708 -4.1871E+03 4.6593E+00 -1.4263E-02 6.0583E-06
C7H6N2O5 -14.5673 -4.2746E+03 1.2904E+01 -2.3800E-02 9.4513E-06
C7H10N2 43.8539 -5.4930E+03 -1.1472E+01 -3.9637E-10 1.2598E-06
C7H6N2(CO)2 -18.2929 -3.6537E+03 1.4544E+01 -2.8216E-02 1.2344E-05
COCl2 46.6551 -2.4657E+03 -1.5351E+01 9.2288E-03 2.1645E-13
HCl 43.5455 -1.6279E+03 -1.5214E+01 1.3783E-02 -1.4984E-11
963

P (mmHg) 2297 T (C) 49 T (K) 322.15
C7H8 0.3736 88.19 0.0386 0.0144
C7H7NO2 0.0000 0.92 0.0004 0.0000
C7H6N2O4 0.0000 0.04 0.0000 0.0000
C7H5N3O6 0.0000 0.01 0.0000 0.0000
C7H8O 0.0001 1.82 0.0008 0.0000
C7H7NO3 0.0000 0.03 0.0000 0.0000
C7H6N2O5 0.0000 0.01 0.0000 0.0000
C7H10N2 0.0000 0.01 0.0000 0.0000
C7H6N2(CO)2 0.00001 0.11 0.0000 0.0000
COCl2 0.6201 2,972 1.3357 0.8283
HCl 0.0061 59,547 25.8215 0.1575
TOTAL 1.00

T (C) 49.82
P (mmHg) 225
T (K) 322.97
Component Yd Psat K X
C7H8 0.3736 91.33 0.4079 0.9159
C7H7NO2 0.0000 0.97 0.0043 0.0026
C7H6N2O4 0.0000 0.05 0.0002 0.0000
C7H5N3O6 0.0000 0.01 0.0000 0.0000
C7H8O 0.0001 1.92 0.0086 0.0171
C7H7NO3 0.0000 0.03 0.0001 0.0000
C7H6N2O5 0.0000 0.01 0.0000 0.0000
C7H10N2 0.0000 0.02 0.0001 0.0000
C7H6N2(CO)2 0.00001 0.12 0.0005 0.0183
COCl2 0.6201 3041.57 13.9555 0.0444
HCl 0.0061 6.06E+04 268.1034 0.0000
TOTAL 1.00
964

P (mmHg) 328 T (C) 58.89 T (K) 332.04
C7H8 0.3736 132.87 0.4066 0.9189 578.42
C7H7NO2 0.0000 1.67 0.0051 0.0022 7.23
C7H6N2O4 0.0000 0.08 0.0003 0.0000 0.36
C7H5N3O6 0.0000 0.01 0.0000 0.0000 0.06
C7H8O 0.0001 3.47 0.0106 0.0139 15.03
C7H7NO3 0.0000 0.07 0.0002 0.0000 0.30
C7H6N2O5 0.0000 0.02 0.0001 0.0000 0.07
C7H10N2 0.0000 0.03 0.0001 0.0000 0.15
C7H6N2(CO)2 0.00001 0.23 0.0007 0.0133 1.00
COCl2 0.6201 3,897 12.2506 0.0506 17426
HCl 0.0061 72,760 220.7011 0.0000 313940
TOTAL 1.00

P (mmHg) 587 T (C) 239.40 T (K) 512.55
C7H8 0.0000 10,716 18.35 0.0000 18.31
C7H7NO2 0.0004 1,141 1.94 0.0007 1.94
C7H6N2O4 0.0017 121.11 0.21 0.0004 0.21
C7H5N3O6 0.0002 9.34 0.02 0.0000 0.02
C7H8O 0.0000 2,353 4.01 0.0000 4.00
C7H7NO3 0.0018 322.24 0.55 0.0010 0.55
C7H6N2O5 0.0001 220.55 0.38 0.0001 0.37
C7H10N2 0.0010 240.86 0.41 0.0004 0.41
C7H6N2(CO)2 0.9948 588.55 1.00 0.9971 1.00
COCl2 0.0000 94,953 167.03 0.0000 166.64
HCl 0.0000 1,614,237 2739.87 0.0000 2,734
TOTAL 1.00
965

α LK D 7.23 Yd LK * D 0.0011
α LK W 1.94 Yd HK * D 0.0010
Xw LK * W 0.0034
α ave 3.74
Xw HK * W 9.63

C7H8 102.91 2.32E+08 38.41 0.0000 38.4064
C7H6N2O4 0.27 0.0000 0.02 0.0164 0.0000
C7H5N3O6 0.03 0.0000 0.0018 0.0018 0.0000
C7H8O 7.75 2.92E+01 0.02 0.0005 0.0146
C7H7NO3 0.40 0.0000 0.02 0.0174 0.0000
C7H6N2O5 0.17 0.0000 0.0014 0.0014 0.0000
C7H10N2 0.24 0.0000 0.01 0.0097 0.0000
COCl2 1704 7.18E+15 63.74 0.0000 63.7389
HCl 29294 2.79E+23 0.63 0.0000 0.6270
Calculated Split:
C7H8 0.3415 38.41 0.3736 38.41 0.0000 0.00
C7H7NO2 0.00004 0.0046 0.0000 0.00 0.0004 0.00
C7H6N2O4 0.0001 0.02 0.0000 0.0000 0.0017 0.02
C7H5N3O6 0.000016 0.0018 0.0000 0.0000 0.0002 0.0018
C7H8O 0.0001 0.02 0.0001 0.0146 0.0001 0.0005
C7H7NO3 0.0002 0.02 0.0000 0.0000 0.0018 0.02
C7H6N2O5 0.000012 0.0014 0.0000 0.0000 0.0001 0.0014
C7H10N2 0.0001 0.01 0.0000 0.0000 0.0010 0.01
C7H6N2(CO)2 0.0856 9.63 0.00001 0.0010 0.9948 9.63
COCl2 0.5667 63.74 0.6201 63.74 0.0000 0.00
HCl 0.0056 0.63 0.0061 0.63 0.0000 0.00
TOTAL 1.0000 112.47 1.0000 102.79 1.0000 9.68
966
EQUIPMENT NAME HCL PURIFICATION COLUMN

Temperature -18.93-32.69⁰C
Pressure 1611-1659 kPa
Description Hydrochloric acid will be rectified to
remove phosgene.
53
HE-108
DC-106 49
52
T-115
967
INLET STREAM
STREAM 49
Pressure (kPa) 1611
C7H8 3.54 0.08%
COCl2 2,702.03 61.14%
HCl 1,713.84 38.78%
TOTAL 4,419.41 100.00%
OUTLET STREAMS
STREAM 52
Pressure (kPa) 1659
C7H8 3.54 0.12%
COCl2 2,701.76 89.65%
HCl 308.49 10.24%
TOTAL 3,013.79 100.00%
STREAM 53
Temperature (⁰C) -18.93
Pressure (kPa) 1611
COCl2 0.27 0.02%
HCl 1,405.35 99.98%
TOTAL 1,405.62 100.00%
968
Data:
• 99% of phosgene is recovered in the bottoms (Li & Chen, 2020).
• 82% of hydrochloric acid is recovered in the distillate (Li & Chen,
2020).

Feed (kmol/h) 74.36
C7H8 0.04 0.0005
COCl2 27.32 0.3674
HCl 47.01 0.6321

Distillate
Key Component HCl
Xf * F 47.01
Yd * D 38.54
Xw * W 8.46

Bottoms
Key Component COCl2
Xf * F 27.32
Xw * W 27.31
Yd * D 0.0027
969
Assumed Split:
Component Xf Xf*F 50 Yd*D Xw Xw*W
C7H8 0.0005 0.04 0.0000 0.00 0.0011 0.04
COCl2 0.3674 27.32 0.0001 0.0027 0.7627 27.31
HCl 0.6321 47.01 0.9999 38.54 0.2363 8.46
TOTAL 1.0000 74.36 1.0000 38.55 1.0000 35.81

𝐵
𝑇
Component A B C D E
C7H8 34.0775 -3.0379E+03 -9.1635E+00 1.0289E-11 2.7035E-06
COCl2 46.6551 -2.4657E+03 -1.5351E+01 9.2288E-03 2.1645E-13
HCl 43.5455 -1.6279E+03 -1.5214E+01 1.3783E-02 -1.4984E-11

970

P (mmHg) 63861 T (C) 49 T (K) 322.15
C7H8 0.0000 88.19 0.0030 0.0000
COCl2 0.00007 2,972.14 0.0598 0.0000
HCl 0.9999 59,546.93 1.0009 1.0009
TOTAL 1.00
P (psia) 1235.21 PARTIAL CONDENSER

T (C) -18.93
P (mmHg) 12084 L/V 0.9677
T (K) 254.22
Component Yd Psat K X Y
C7H8 0.0000 1.83 0.0003 0.0000 0.0000
COCl2 0.0014 239.72 0.0255 0.0028 0.0001
HCl 0.9982 11,297.61 1.0036 0.9963 0.9999
TOTAL 1.00 1.00
971

P (mmHg) 12187 T (C) -18.65 T (K) 254.50
C7H8 0.0000 1.87 0.0003 0.0000 0.01
COCl2 0.0001 243.06 0.0256 0.0028 1.00
HCl 0.9999 11,394.11 1.0036 0.9964 39.13
TOTAL 1.00

P (mmHg) 12446 T (C) 32.69 T (K) 305.84
C7H8 0.001073 41.83 0.0074 0.0000 0.04
COCl2 0.7627 1,822.73 0.1883 0.1436 1.00
HCl 0.2363 42,057.21 3.6275 0.8570 19.26
TOTAL 1.00

α LK D 39.13 Yd LK * D 38.54
α LK W 19.26 Yd HK * D 0.00
Xw LK * W 8.46
α ave 27.46
Xw HK * W 27.31
972

C7H8 0.0228 0.0000 0.03844 0.03844 0.0000
Calculated Split:
C7H8 0.0005 0.04 0.0000 0.0000 0.0011 0.04
COCl2 0.3674 27.32 0.0001 0.0027 0.7627 27.31
HCl 0.6321 47.01 0.9999 38.54 0.2363 8.46
TOTAL 1.0000 74.36 1.0000 38.55 1.0000 35.81
973
EQUIPMENT NAME ACID RECOVERY COLUMN

Temperature 53.54-129.59 ⁰C
Pressure 15.20-63.45 kPa
Description Spent acid will be denitrated to
recover concentrated sulfuric acid.
55
9 DC-101
54
974
INLET STREAM
STREAM 9
Pressure (kPa) 300
C7H8 0.21 0.01%
C7H8O 0.11 0.01%
H2O 444.64 24.18%
HNO3 43.85 2.39%
HNO2 1.13 0.06%
H2SO4 1,348.72 73.35%
TOTAL 1,838.67 100.00%
OUTLET STREAMS
STREAM 54
C7H8 0.02 0.0015%
C7H8O 0.08 0.01%
H2O 74.90 5.25%
HNO3 4.89 0.34%
HNO2 0.68 0.05%
H2SO4 1,346.80 94.36%
TOTAL 1,427.37 100.00%
975
STREAM 55
C7H8 0.19 0.05%
C7H8O 0.03 0.01%
H2O 369.73 89.89%
HNO3 38.97 9.47%
HNO2 0.45 0.11%
H2SO4 1.93 0.47%
TOTAL 411.30 100.00%
Data:
• The column operates at 0.15 atm (Ghuge et al., 2020).
• 99.99% of sulfuric acid is recovered in the bottoms (Ghuge et al., 2020).

Feed (kmol/h) 39.16
C7H8 0.0023 0.0001
C7H8O 0.0010 0.000026
H2O 24.68 0.6303
HNO3 0.70 0.0178
HNO2 0.02 0.0006
H2SO4 13.75 0.3512
976

Distillate
Key Component C7H8
Xf * F 0.0023
Yd * D 0.0021
Xw * W 0.0002

Bottoms
Key Component HNO2
Xf * F 0.0241
Xw * W 0.01
Yd * D 0.01
Assumed Split:
C7H8 0.0001 0.0023 0.0001 0.0021 0.0000 0.0002
C7H8O 0.000026 0.0010 0.000014 0.0003 0.0000 0.0007
H2O 0.6303 24.68 0.9693 20.54 0.2306 4.14
HNO3 0.0178 0.70 0.0292 0.62 0.0043 0.08
HNO2 0.0006 0.02 0.0005 0.01 0.0008 0.01
H2SO4 0.3512 13.75 0.0009 0.02 0.7642 13.73
TOTAL 1.0000 39.16 1.0000 21.19 1.0000 17.97
977
Dew Point and Bubble Point Determination:

𝐵
𝑇
Component A B C D E
C7H8 34.0775 -3.0379E+03 -9.1635E+00 1.0289E-11 2.7035E-06
C7H8O 89.4591 -6.0489E+03 -2.9483E+01 1.0936E-02 1.9933E-12
H2O 29.8605 -3.1522E+03 -7.3037E+00 2.4247E-09 1.8090E-06
HNO3 71.7653 -4.3768E+03 -2.2769E+01 -4.5988E-07 1.1856E-05
HNO2 30.0396 -6.2579E+03 -7.4964E-01 -2.9515E-02 1.0957E-05
H2SO4 2.0582 -4.1924E+03 3.2578E+00 -1.1224E-03 5.5371E-07
Using the ELECNRTL property package in Aspen Plus,
978

P (mmHg) 0.87 T (C) 49 T (K)
322.15
C7H8 0.0001 88.19 288.9497 0.0000
C7H8O 0.000014 1.82 3.2476 0.0000
H2O 0.9693 88.16 101.7145 0.0095
HNO3 0.0292 201.09 231.9761 0.0001
HNO2 0.0005 2.31 2.6605 0.0002
H2SO4 0.0009 0.00 0.0009 0.9902
TOTAL 1.00

P (mmHg) 114 T (C) 53.54 T (K) 326.69
C7H8 0.0001 106.83 2.6615 0.0003
C7H8O 0.000014 2.46 0.0334 0.0000
H2O 0.9693 110.19 0.9667 0.9370
HNO3 0.0292 244.74 2.1467 0.0627
HNO2 0.0005 3.36 0.0295 0.0000
H2SO4 0.0009 0.00 0.0000 0.0000
TOTAL 1.00

P (mmHg) 217.40 T (C) 116.43 T (K) 389.58
C7H8 0.0001 893.38 11.6713 0.0000 16.0483
C7H8O 0.000014 65.21 0.4636 0.0000 0.6375
H2O 0.9693 1,327.04 6.1048 0.1588 8.3943
HNO3 0.0292 2,211.15 10.1704 0.0029 13.9846
HNO2 0.0005 158.11 0.7273 0.0006 1.0000
H2SO4 0.0009 0.24 0.0011 0.8370 0.0015
TOTAL 1.00
979

P (mmHg) 475.90 T (C) 129.59 T (K) 402.74
C7H8 0.0000 1,264.06 7.5438 0.0001 13.0720
C7H8O 0.000040 109.68 0.3562 0.0000 0.6172
H2O 0.2306 1,998.47 4.1998 0.9685 7.2775
HNO3 0.0043 3,211.97 6.7489 0.0291 11.6946
HNO2 0.0008 274.65 0.5771 0.0005 1.0000
H2SO4 0.7642 0.59 0.0012 0.0010 0.0022
TOTAL 1.00

α LK D 16.0483 Yd LK * D 0.00
α LK W 13.0720 Yd HK * D 0.0096
Xw LK * W 0.00
α ave 14.4839
Xw HK * W 0.0144

C7H8O 0.6273 0.4233 0.0010 0.0007 0.0003
H2O 7.8160 4.94 24.68 4.1578 20.5236
HNO3 12.7885 7.97 0.70 0.0776 0.6184
H2SO4 0.0018 0.0014 13.75 13.7327 0.0196
980
Calculated Split:
C7H8 0.0001 0.0023 0.0001 0.0021 0.000013 0.0002
C7H8O 0.000026 0.0010 0.000014 0.0003 0.000040 0.0007
H2O 0.6303 24.68 0.9693 20.52 0.2312 4.16
HNO3 0.0178 0.70 0.0292 0.62 0.0043 0.08
HNO2 0.0006 0.02 0.0005 0.01 0.0008 0.01
H2SO4 0.3512 13.75 0.0009 0.0196 0.7636 13.73
TOTAL 1.0000 39.16 1.0000 21.17 1.0000 17.98
981
EQUIPMENT NAME SODIUM HYDROXIDE MIXER 2

Description Sodium hydroxide and water will be
mixed to form a solution.
57 58
T-112 T-113
59 M-104
INLET STREAMS
Mass Flow Rate 993.76
STREAM 57
H2O 913.84 100.00%
TOTAL 913.84 100.00%
STREAM 58
NaOH 79.50 99.47%
Na2CO3 0.40 0.50%
NaCl 0.02 0.03%
TOTAL 79.92 100.00%
982
OUTLET STREAM
Mass Flow Rate 993.76
STREAM 59
H2O 913.84 91.96%
NaOH 79.50 8.00%
Na2CO3 0.40 0.04%
NaCl 0.02 0.0024%
TOTAL 993.76 100.00%
Data:
• The sodium hydroxide solution is maintained at 3-8 wt. % (Ryan et al.,
1996).
Solubility of COCl2 in Aqueous NaOH:

𝑚𝑜𝑙𝑎𝑟𝑖𝑡𝑦 𝑜𝑓 𝑁𝑎𝑂𝐻 𝑠𝑜𝑙𝑢𝑡𝑖𝑜𝑛
8 𝑘𝑔 𝑁𝑎𝑂𝐻 1 𝑘𝑔 𝑠𝑜𝑙𝑛 1 𝑘𝑚𝑜𝑙 𝑁𝑎𝑂𝐻 1000 𝑚𝑜𝑙 𝑁𝑎𝑂𝐻
= ( )( )( )
100 𝑘𝑔 𝑠𝑜𝑙𝑛 1 𝐿 𝑠𝑜𝑙𝑛 39.997 𝑘𝑔 𝑁𝑎𝑂𝐻 1 𝑘𝑚𝑜𝑙 𝑁𝑎𝑂𝐻
𝑚𝑜𝑙 𝑁𝑎𝑂𝐻
𝑚𝑜𝑙𝑎𝑟𝑖𝑡𝑦 𝑜𝑓 𝑁𝑎𝑂𝐻 𝑠𝑜𝑙𝑢𝑡𝑖𝑜𝑛 = 2.0
𝐿 𝑠𝑜𝑙𝑛
983
Figure 7.1. Solubility of Phosgene in Aqueous Sodium Hydroxide

Source: Manalogue and Pigford, 1960
𝑠𝑜𝑙𝑢𝑏𝑖𝑙𝑖𝑡𝑦 𝑜𝑓 𝐶𝑂𝐶𝑙2
𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 1 𝐿 𝑠𝑜𝑙𝑛 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 98.915 𝑘𝑔 𝐶𝑂𝐶𝑙2
= 0.547 ( )( )( )
𝐿 𝑠𝑜𝑙𝑛 1 𝑘𝑔 𝑠𝑜𝑙𝑛 1000 𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2
𝑘𝑔 𝐶𝑂𝐶𝑙2
𝑠𝑜𝑙𝑢𝑏𝑖𝑙𝑖𝑡𝑦 𝑜𝑓 𝐶𝑂𝐶𝑙2 = 0.0541
𝑘𝑔 𝑠𝑜𝑙𝑛

𝑚𝐶𝑂𝐶𝑙2 ,𝑆46
= 𝑠𝑜𝑙𝑢𝑏𝑖𝑙𝑖𝑡𝑦 𝑜𝑓 𝐶𝑂𝐶𝑙2
𝑁𝑎𝑂𝐻 𝑠𝑜𝑙𝑢𝑡𝑖𝑜𝑛 𝑟𝑒𝑞𝑢𝑖𝑟𝑒𝑑
𝑘𝑔
44.81
ℎ = 0.0541
𝑁𝑎𝑂𝐻 𝑠𝑜𝑙𝑢𝑡𝑖𝑜𝑛 𝑟𝑒𝑞𝑢𝑖𝑟𝑒𝑑
𝑘𝑔
𝑁𝑎𝑂𝐻 𝑠𝑜𝑙𝑢𝑡𝑖𝑜𝑛 𝑟𝑒𝑞𝑢𝑖𝑟𝑒𝑑 = 828.14
ℎ
𝑚𝑆59 = 1.2(𝑁𝑎𝑂𝐻 𝑠𝑜𝑙𝑢𝑡𝑖𝑜𝑛 𝑟𝑒𝑞𝑢𝑖𝑟𝑒𝑑)

𝑘𝑔
𝑚𝑆59 = 1.2 (828.14 )
ℎ
𝑘𝑔
𝑚𝑆59 = 993.76
ℎ
984
NaOH in Stream 59:

𝑘𝑔
𝑚𝑁𝑎𝑂𝐻,𝑆59 = 0.08 (993.76 )
ℎ
𝑘𝑔
𝑚𝑁𝑎𝑂𝐻,𝑆59 = 79.50
ℎ
NaOH Balance:
𝑚𝑁𝑎𝑂𝐻,𝑆58 = 𝑚𝑁𝑎𝑂𝐻,𝑆59
𝑘𝑔
𝑚𝑁𝑎𝑂𝐻,𝑆58 = 79.50
ℎ
Stream 58 Composition:
NaOH 99.47%
Na2CO3 0.50%
NaCl 0.03%
Source: alibaba.com

𝑘𝑔
79.50 = 0.9947(𝑚𝑆58 )
ℎ
𝑘𝑔
𝑚𝑆58 = 79.92
ℎ
985
Na2CO3 in Stream 58:

𝑚𝑁𝑎2 𝐶𝑂3,𝑆58 = 𝑥𝑁𝑎2𝐶𝑂3,𝑆58 𝑚𝑆58
𝑘𝑔
𝑚𝑁𝑎2 𝐶𝑂3,𝑆58 = 0.0050 (79.92 )
ℎ
𝑘𝑔
𝑚𝑁𝑎2 𝐶𝑂3,𝑆58 = 0.40
ℎ
NaCl in Stream 58:

𝑚𝑁𝑎𝐶𝑙,𝑆58 = 𝑥𝑁𝑎𝐶𝑙,𝑆58 𝑚𝑆58
𝑘𝑔
𝑚𝑁𝑎𝐶𝑙,𝑆58 = 0.0003 (79.87 )
ℎ
𝑘𝑔
𝑚𝑁𝑎𝐶𝑙,𝑆58 = 0.02
ℎ

𝑚𝑆57 + 𝑚𝑆58 = 𝑚𝑆59
𝑘𝑔 𝑘𝑔
𝑚𝑆57 + 79.92 = 993.76
ℎ ℎ
𝑘𝑔
𝑚𝑆57 = 913.84 = 𝑚𝐻2𝑂,𝑆57
ℎ
H2O Balance:
𝑚𝐻2 𝑂,𝑆57 = 𝑚𝐻2 𝑂,𝑆59
𝑘𝑔
𝑚𝐻2 𝑂,𝑆59 = 913.84
ℎ
Na2CO3 Balance:
𝑘𝑔
𝑚𝑁𝑎2 𝐶𝑂3,𝑆59 = 0.40
ℎ
986
NaCl Balance:
𝑘𝑔
𝑚𝑁𝑎𝐶𝑙,𝑆59 = 0.02
ℎ
987
PHOSGENE ABSORPTION
EQUIPMENT NAME
COLUMN
Equipment Code AC-101
Description Uncondensed phosgene will be
absorbed and neutralized by sodium
hydroxide solution.
61
59
56 60
46
AC-101
INLET STREAMS
STREAM 46
CO 13.82 23.58%
COCl2 44.81 76.42%
TOTAL 58.63 100.00%
988
STREAM 56
H2O 2.55 2.11%
O2 27.50 22.80%
N2 90.56 75.09%
TOTAL 120.60 100.00%
STREAM 59
H2O 913.84 91.96%
NaOH 79.50 8.00%
Na2CO3 0.40 0.04%
NaCl 0.02 0.0024%
TOTAL 993.76 100.00%
OUTLET STREAMS
STREAM 60
H2O 928.62 89.54%
NaOH 7.03 0.68%
Na2CO3 48.41 4.67%
NaCl 52.97 5.11%
CO 0.02 0.0021%
TOTAL 1,037.06 100.00%
989
STREAM 61
H2O 4.08 3.01%
CO 13.80 10.15%
O2 27.50 20.23%
N2 90.56 66.62%
TOTAL 135.94 100.00%
Data:
• Phosgene is diluted to 25% by mixing with air (Ryan et al., 1996).
• The average relative humidity in Biñan, Laguna is 80% (weather-
atlas.com).
• Phosgene is neutralized completely by sodium hydroxide according to
the reaction (Ryan et al., 1996):
𝐶𝑂𝐶𝑙2 + 4𝑁𝑎𝑂𝐻 → 2𝑁𝑎𝐶𝑙 + 𝑁𝑎2 𝐶𝑂3 + 2𝐻2 𝑂
• The composition of phosgene in the exit gas stream must be less than
0.1 ppm (Ryan et al., 1996; OSHA).
Air Required:
𝑚𝐶𝑂𝐶𝑙2,𝑆46
= 0.25
𝑚𝑆46 + 𝑚𝑆56
𝑘𝑔
44.81
ℎ = 0.25
𝑘𝑔
58.63 + 𝑚𝑆56
ℎ
𝑘𝑔
𝑚𝑆56 = 120.60
ℎ
990
H2O in Stream 56:

Table 7.85. Vapor Pressure Correlation Constants for Water
𝐵
𝑇
Component A B C D E
H2O 29.8605 -3.1522E+03 -7.3037E+00 2.4247E-09 1.8090E-06
𝑃𝐻𝑜2 𝑂
3.1522×103
29.8605− −7.3037 log(303.15 𝐾)+2.4247×10−9 (303.15 𝐾)+1.8090×10−6 (303.15 𝐾)2
= 10 303.15 𝐾
𝑃𝐻𝑜2 𝑂 = 31.86 𝑚𝑚𝐻𝑔
𝑃𝐻2 𝑂 = 𝑅𝐻 ∙ 𝑃𝐻𝑜2 𝑂
𝑃𝐻2 𝑂 = 0.80 (31.86 𝑚𝑚𝐻𝑔)
𝑃𝐻2 𝑂 = 25.49 𝑚𝑚𝐻𝑔
𝑛𝐻2 𝑂 𝑃𝐻2 𝑂
=
𝑛𝑇 𝑃𝑇
𝑚𝐻2𝑂,𝑆56
𝑀𝐻2 𝑂 𝑃𝐻2 𝑂
𝑚𝐻2 𝑂,𝑆56 𝑚𝑆56 − 𝑚𝐻2 𝑂,𝑆56 = 𝑃
𝑀𝐻2 𝑂 +
𝑇
𝑀𝑎𝑖𝑟
𝑘𝑔
18.015 25.49 𝑚𝑚𝐻𝑔
𝑘𝑚𝑜𝑙 =
𝑘𝑔 760 𝑚𝑚𝐻𝑔
𝑚𝐻2 𝑂,𝑆56 120.60 − 𝑚𝐻2 𝑂,𝑆56
+ ℎ
𝑘𝑔 𝑘𝑔
18.015 28.96
𝑘𝑚𝑜𝑙 𝑘𝑚𝑜𝑙
𝑘𝑔
𝑚𝐻2 𝑂,𝑆56 = 2.55
ℎ
991
Flow Rate of Dry Air:

𝑚𝑎𝑖𝑟,𝑆56 = 𝑚𝑆56 − 𝑚𝐻2 𝑂,𝑆56
𝑘𝑔 𝑘𝑔
𝑚𝑎𝑖𝑟,𝑆56 = 120.60 − 2.55
ℎ ℎ
𝑘𝑔
𝑚𝑎𝑖𝑟,𝑆56 = 118.05
ℎ
O2 in Stream 56:
𝑘𝑔 𝑂2
0.21 (31.998 ) 𝑘𝑔
𝑘𝑚𝑜𝑙 𝑂2
𝑚𝑂2,𝑆56 = (118.05 )
𝑘𝑔 𝑂2 𝑘𝑔 𝑁2 ℎ
0.21 (31.998 ) + 0.79 (28.014 )
𝑘𝑚𝑜𝑙 𝑂2 𝑘𝑚𝑜𝑙 𝑁2
𝑘𝑔
𝑚𝑂2,𝑆56 = 27.50
ℎ
N2 in Stream 56:
𝑘𝑔 𝑁2
0.79 (28.014 ) 𝑘𝑔
𝑘𝑚𝑜𝑙 𝑁2
𝑚𝑁2,𝑆56 = (118.05 )
𝑘𝑔 𝑂2 𝑘𝑔 𝑁2 ℎ
0.21 (31.998 ) + 0.79 (28.014 )
𝑘𝑚𝑜𝑙 𝑂2 𝑘𝑚𝑜𝑙 𝑁2
𝑘𝑔
𝑚𝑁2 ,𝑆56 = 90.56
ℎ
COCl2 Absorbed:
From M-104 Calculations,
𝑘𝑔 𝐶𝑂𝐶𝑙2
𝑠𝑜𝑙𝑢𝑏𝑖𝑙𝑖𝑡𝑦 𝑜𝑓 𝐶𝑂𝐶𝑙2 = 0.0541
𝑘𝑔 𝑠𝑜𝑙𝑛
Thus,
𝑘𝑔 𝐶𝑂𝐶𝑙2 𝑘𝑔
𝐶𝑂𝐶𝑙2 𝑎𝑏𝑠𝑜𝑟𝑏𝑒𝑑 = 0.0541 (993.13 )
𝑘𝑔 𝑠𝑜𝑙𝑛 ℎ
𝑘𝑔
𝐶𝑂𝐶𝑙2 𝑎𝑏𝑠𝑜𝑟𝑏𝑒𝑑 = 53.73 > 𝑚𝐶𝑂𝐶𝑙2,𝑆46
ℎ
∴ 𝑎𝑙𝑙 𝐶𝑂𝐶𝑙2 𝑤𝑖𝑙𝑙 𝑏𝑒 𝑎𝑏𝑠𝑜𝑟𝑏𝑒𝑑
992
CO Absorbed:
From Table 2-20 (Perry’s Chemical Engineers’ Handbook),
0.0024 𝑔 𝐶𝑂
𝑠𝑜𝑙𝑢𝑏𝑖𝑙𝑖𝑡𝑦 𝑜𝑓 𝐶𝑂 =
100 𝑔 𝐻2 𝑂
Thus,
0.0026 𝑔 𝐶𝑂 𝑘𝑔
𝐶𝑂 𝑎𝑏𝑠𝑜𝑟𝑏𝑒𝑑 = (913.84 )
100 𝑔 𝐻2 𝑂 ℎ
𝑘𝑔
𝐶𝑂 𝑎𝑏𝑠𝑜𝑟𝑏𝑒𝑑 = 0.02 = 𝑚𝐶𝑂,𝑆60
ℎ
NaOH Consumed in Reaction 1:

𝑁𝑎𝑂𝐻 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
𝑘𝑔 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 4 𝑘𝑚𝑜𝑙 𝑁𝑎𝑂𝐻 39.997 𝑘𝑔 𝑁𝑎𝑂𝐻
= 44.81 ( )( )( )
ℎ 98.915 𝑘𝑔 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝑁𝑎𝑂𝐻
𝑘𝑔
𝑁𝑎𝑂𝐻 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 72.47
ℎ
NaCl Produced in Reaction 1:

𝑁𝑎𝐶𝑙 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
𝑘𝑔 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 2 𝑘𝑚𝑜𝑙 𝑁𝑎𝐶𝑙 58.443 𝑘𝑔 𝑁𝑎𝐶𝑙
= 44.81 ( )( )( )
ℎ 98.915 𝑘𝑔 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝑁𝑎𝐶𝑙
𝑘𝑔
𝑁𝑎𝐶𝑙 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 52.95
ℎ
993
Na2CO3 Produced in Reaction 1:

𝑁𝑎2 𝐶𝑂3 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1
𝑘𝑔 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝑁𝑎2 𝐶𝑂3 105.988 𝑘𝑔 𝑁𝑎2 𝐶𝑂3
= 44.81 ( )( )( )
ℎ 98.915 𝑘𝑔 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝑁𝑎2 𝐶𝑂3
𝑘𝑔
𝑁𝑎2 𝐶𝑂3 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 48.01
ℎ

𝑘𝑔 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 2 𝑘𝑚𝑜𝑙 𝐻2 𝑂 18.015 𝑘𝑔 𝑁𝑎2 𝐶𝑂3
= 44.81 ( )( )( )
ℎ 98.915 𝑘𝑔 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐶𝑂𝐶𝑙2 1 𝑘𝑚𝑜𝑙 𝐻2 𝑂
𝑘𝑔
𝑁𝑎2 𝐶𝑂3 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 16.32
ℎ
NaOH Balance:
𝑚𝑁𝑎𝑂𝐻,𝑆59 − 𝑁𝑎𝑂𝐻 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 𝑚𝑁𝑎𝑂𝐻,𝑆60
𝑘𝑔 𝑘𝑔
79.50 − 72.47 = 𝑚𝑁𝑎𝑂𝐻,𝑆60
ℎ ℎ
𝑘𝑔
𝑚𝑁𝑎𝑂𝐻,𝑆60 = 7.03
ℎ
Na2CO3 Balance:
𝑚𝑁𝑎2𝐶𝑂3,𝑆59 + 𝑁𝑎2 𝐶𝑂3 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 𝑚𝑁𝑎2 𝐶𝑂3,𝑆60
𝑘𝑔 𝑘𝑔
0.40 + 48.01 = 𝑚𝑁𝑎2 𝐶𝑂3,𝑆60
ℎ ℎ
𝑘𝑔
𝑚𝑁𝑎2 𝐶𝑂3,𝑆60 = 48.41
ℎ
994
NaCl Balance:
𝑚𝑁𝑎𝐶𝑙,𝑆59 + 𝑁𝑎𝐶𝑙 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 𝑚𝑁𝑎𝐶𝑙,𝑆60
𝑘𝑔 𝑘𝑔
0.02 + 52.95 = 𝑚𝑁𝑎𝐶𝑙,𝑆60
ℎ ℎ
𝑘𝑔
𝑚𝑁𝑎𝐶𝑙,𝑆60 = 52.97
ℎ
CO Balance:
𝑚𝐶𝑂,𝑆46 = 𝑚𝐶𝑂,𝑆60 + 𝑚𝐶𝑂,𝑆61
𝑘𝑔 𝑘𝑔
13.82 = 0.02 + 𝑚𝐶𝑂,𝑆61
ℎ ℎ
𝑘𝑔
𝑚𝐶𝑂,𝑆61 = 13.80
ℎ
O2 Balance:
𝑚𝑂2,𝑆56 = 𝑚𝑂2,𝑆61
𝑘𝑔
𝑚𝑂2,𝑆61 = 27.50
ℎ
N2 Balance:
𝑚𝑁2,𝑆56 = 𝑚𝑁2,𝑆61
𝑘𝑔
𝑚𝑁2 ,𝑆61 = 90.56
ℎ
H2O in Stream 61:

Table 7.86. Vapor Pressure Correlation Constants for Water
𝐵
𝑇
Component A B C D E
H2O 29.8605 -3.1522E+03 -7.3037E+00 2.4247E-09 1.8090E-06
995
𝑃𝐻𝑜2 𝑂
3.1522×103
−7.3037 log(305.20 𝐾)+2.4247×10−9 (305.20 𝐾)+1.8090×10−6 (305.20 𝐾)2
= 1029.8605− 305.20 𝐾
𝑃𝐻𝑜2 𝑂 = 35.82 𝑚𝑚𝐻𝑔 = 𝑃𝐻2 𝑂
𝑛𝐻2 𝑂 𝑃𝐻2 𝑂
=
𝑛𝑑𝑟𝑦 𝑔𝑎𝑠 𝑃𝑑𝑟𝑦 𝑔𝑎𝑠
𝑀𝐻2 𝑂 𝑃𝐻2 𝑂
𝑚𝐶𝑂,𝑆61 𝑚𝑂2,𝑆61 𝑚𝑁2,𝑆61 = 𝑃 − 𝑃
𝑀𝐶𝑂 + 𝑀𝑂2 + 𝑀𝑁2
𝑇 𝐻2 𝑂
𝑘𝑔
18.015 35.82 𝑚𝑚𝐻𝑔
𝑘𝑚𝑜𝑙 =
𝑘𝑔 𝑘𝑔 𝑘𝑔 760 𝑚𝑚𝐻𝑔 − 35.82 𝑚𝑚𝐻𝑔
13.80 27.50 90.56
ℎ + ℎ + ℎ
28.010 31.998 28.014
𝑘𝑚𝑜𝑙 𝑘𝑚𝑜𝑙 𝑘𝑚𝑜𝑙
𝑘𝑔
𝑚𝐻2 𝑂,𝑆61 = 4.08
ℎ
H2O Balance:
𝑚𝐻2 𝑂,𝑆56 + 𝑚𝐻2 𝑂,𝑆59 + 𝐻2 𝑂 𝑝𝑟𝑜𝑑𝑢𝑐𝑒𝑑 𝑖𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 1 = 𝑚𝐻2 𝑂,𝑆60 + 𝑚𝐻2 𝑂,𝑆61
2.55 + 913.84 + 16.32 = 𝑚𝐻2𝑂,𝑆60 + 4.08
ℎ ℎ ℎ ℎ
𝑘𝑔
𝑚𝐻2 𝑂,𝑆60 = 928.62
ℎ

𝑚𝑆61 = 𝑚𝐻2 𝑂,𝑆61 + 𝑚𝐶𝑂,𝑆61 + 𝑚𝑂2𝑆61 + 𝑚𝑁2,𝑆61
𝑚𝑆61 = 4.08 + 13.80 + 27.50 + 90.56
ℎ ℎ ℎ ℎ
𝑘𝑔
𝑚𝑆61 = 135.94
ℎ
996

𝑚𝑆46 + 𝑚𝑆56 + 𝑚𝑆59 = 𝑚𝑆60 + 𝑚𝑆61
58.63 + 120.60 + 993.76 = 𝑚𝑆60 + 135.94
ℎ ℎ ℎ ℎ
𝑘𝑔
𝑚𝑆60 = 1,037.06
ℎ
997

Overall Material Balance

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Technological Institute of the Philippines

Table 7.1. List of Nomenclature for Overall Material Balance

MATERIAL BALANCE CONSIDERATION

EQUIPMENT NAME NITRATION REACTOR 1

Theoretical HNO3 Requirement in R-101:

Actual HNO3 Requirement in R-101:

Composition of Stream 14:

Stream 14 Flow Rate:

H2O in Stream 14:

HNO2 in Stream 14:

H2SO4 in Stream 14:

C7H8 Consumed in Reaction 1:

HNO3 Consumed in Reaction 1:

C7H7NO2 Produced in Reaction 1:

H2O Produced in Reaction 1:

C7H8 Consumed in Reaction 2:

HNO3 Consumed in Reaction 2:

C7H8O Produced in Reaction 2:

HNO2 Produced in Reaction 2:

NO2 Produced in Reaction 3:

H2O Produced in Reaction 3:

𝑚𝐶7 𝐻5 𝑁3𝑂6,𝑆8 = 26.96𝑚𝐶7𝐻5 𝑁3 𝑂6,𝑆9

𝑚𝐶7 𝐻6 𝑁2𝑂5,𝑆8 = 85.25𝑚𝐶7𝐻6 𝑁2 𝑂5,𝑆9

EQUIPMENT NAME NITRATING ACID MIXER

Theoretical HNO3 Requirement in R-102:

H2SO4 to HNO3 Ratio: