Chemical Process Simulation - ChemCAD
Components and Databank
The Standard Databank
Pure component data bank: About 1900 pure components and 247 Crude oil data
Thermo. model: 49+ thermodynamic models
8000 sets BIPs
Regression tool for BIPs fittings.
Physical properties: Vapor Pressure, Bubble Point,
Dew Point、Density、Heat Capacity, Heat
of Reaction, Viscosity, Thermal Conductivity,
Surface Tension
Plot Properties of
a Pure Component
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Pressure (psi)
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LIBRARY Vapor Pressure
8
Toluene
7
6
5
4
3
2
1
0
50
100
Temperautre (F)
150
200
Physical Properties
for Toluene
CAS number: 108-88-3
Molecular weight:
92.141
Critical temperature:
Critical pressure:
Critical volume:
605.55
F
5.95815e+002 psia
5.06183
ft3/lbmol
Melting point:
-138.95
F
Normal boiling point:
231.13
F
Liquid molar volume:
1.709170
ft3/lbmol
IG heat of formation:
2.15691e+004 Btu/lbmol
IG Gibbs of formation:
5.25363e+004 Btu/lbmol
Acentric factor:
Solubility parameter:
Dipole moment:
0.2640
8.9191e+000 <cal/cc>**0.5
3.5975e-001 debyes
Mean ave boiling point:
Molecular diameter:
Solid heat of formation:
Solid Gibbs of formation:
Heat of vaporization:
API net heating value:
API gross heating value:
F
angstroms
Btu/lbmol
Btu/lbmol
1.42647e+004 Btu/lbmol
Btu/lbmol
Btu/lbmol
Liquid volume constant:
1.4830e+001 cc/mol
Modified acentric factor:
2.5900e-001
UNIQUAC area parameter:
2.9679e+000
UNIQUAC volume parameter:
3.9228e+000
WILSON molar volume:
1.0683e+002
Stiehl polar factor:
Rackett constant:
2.6460e-001
Polar parameter:
Eps/K:
Watson factor:
1.0150e+001
API gravity:
3.0800e+001
Specific Gravity at 60-F:
8.7180e-001
Physical Properties
for Toluene (cont.)
SOLID DENSITY (kmol/m3)
Min T (K): 93.15
Max T (K): 93.15
Equation number: 100
Min value: 1.1179e+001
Max value: 1.1179e+001
LIQUID DENSITY (kmol/m3)
Equation number: 105
Min value: 1.0487e+001
Max value: 3.2400e+000
Coeffs: 8.7920e-001 2.7136e-001 5.9175e+002 2.9241e-001
VAPOR PRESSURE (Pascals)
Min T (K): 178.18
Max T (K): 591.75
Equation number: 101
Min value: 4.7528e-002
Max value: 4.0797e+006
Coeffs: 7.6945e+001 -6.7298e+003 -8.1790e+000 5.3017e-006 2.0000e+000
HEAT OF VAPORIZATION (J/kmol)
Min T (K): 178.18
Max T (K): 591.75
Min T (K): 40.00
Max T (K): 178.18
Equation number: 100
Min value: 3.5830e+004
Max value: 9.0041e+004
Coeffs: -3.6000e+003 1.2948e+003 -8.7130e+000 2.4670e-002
Coeffs: 1.1179e+001
Min T (K): 178.18
Max T (K): 591.75
SOLID HEAT CAPACITY (J/kmol-K)
Equation number: 106
Min value: 4.3246e+007
Max value:
Coeffs: 4.9507e+007 3.7742e-001
LIQUID HEAT CAPACITY (J/kmol-K)
Min T (K): 178.18
Max T (K): 500.00
Equation number: 100
Min value: 1.3507e+005
Max value: 2.3774e+005
Coeffs: 1.4014e+005 -1.5230e+002 6.9500e-001
IDEAL GAS HEAT CAPACITY (J/kmol-K)
Min T (K): 200.00
Max T (K): 1500.00
Equation number: 107
Min value: 7.0157e+004
Max value: 3.0029e+005
Coeffs: 5.8140e+004 2.8630e+005 1.4406e+003 1.8980e+005 -6.5043e+002
LIQUID VISCOSITY (Pascal-sec)
Min T (K): 178.18
Max T (K): 383.78
Equation number: 101
Min value: 1.5691e-002
Max value: 2.4279e-004
Coeffs: -2.2608e+002 6.8057e+003 3.7542e+001 -6.0853e-002 1.0000e+000
Physical Properties
for Toluene (cont.)
VAPOR VISCOSITY (Pascal-sec)
Min T (K): 178.18
Max T (K): 1000.00
Equation number: 102
Min value: 4.0077e-006
Max value: 1.9996e-005
Coefficients: 1.6266e+001
3.2424e+003
-4.7181e+001
Coeffs: 8.7268e-007 4.9397e-001 3.2379e+002
LIQUID THERMAL CONDUCTIVITY (W/m-K)
Min T (K): 178.18
Max T (K): 474.85
Equation number: 100
Min value: 1.6142e-001
Max value: 8.9469e-002
Coeffs: 2.0463e-001 -2.4252e-004
VAPOR THERMAL CONDUCTIVITY (W/m-K)
Min T (K): 383.78
Max T (K): 1000.00
Equation number: 102
Min value: 1.9007e-002
Max value: 1.0007e-001
Coeffs: 2.3920e-005 1.2694e+000 5.3700e+002
SURFACE TENSION (N/m)
Min T (K): 178.18
Max T (K): 591.75
Equation number: 106
Min value: 4.2762e-002
Max value:
Coeffs: 6.6779e-002 1.2442e+000
ANTOINE VAPOR PRESSURE (mmHg)
IDEAL GAS HEAT CAPACITY (cal/mol-K)
Coefficients: 7.9162e+000
1.1452e-002
2.5468e-004
-4.0997e-007
2.5537e-010
-5.7379e-014
LIQUID VISCOSITY (cP)
Coefficients: 4.6733e+002
2.5524e+002
SURFACE TENSION (N/m)
Coefficients:
HENRY'S CONSTANTS
Coefficients:
Physical Properties
for Toluene (cont.)
Elliott Suresh Donohue (ESD) Physical Constants
Molecular volume:
ft3/lbmol
Shape factor:
Disperse energy / Boltzmann's k:
F
Number of linear bonding segments per molecule:
Wertheim's linear bonding volume/ESDB:
Energy of linear H-bonding:
Btu/lbmol
Number of binary bonding segments per molecule:
Wertheim's binary bonding volume/ESDB:
Energy of binary H-bonding:
Btu/lbmol
Statistical Associating Fluid Theory (SAFT) Constants
Molecular volume:
1.8884e-001 ft3/lbmol
Shape factor:
4.3730e+000
Disperse energy / Boltzmann's k:
-1.8184e+001 F
Number of linear bonding segments per molecule:
Wertheim's linear bonding volume/SAFTB:
Energy of linear H-bonding:
Btu/lbmol
Number of binary bonding segments per molecule:
Wertheim's binary bonding volume/SAFTB:
Energy of binary H-bonding:
Btu/lbmol
ELECTROLYTE DATA (All values at 25-C):
Electrolyte state:
Electrolyte type:
Electrolytic charge:
Std heat of formation:
Btu/lbmol
Std Gibbs of formation:
Btu/lbmol
Standard entropy:
Btu/lb-F
Standard heat capacity:
Btu/lb-F
MSRK PARAMETERS
Coefficients: 7.1170e-001
2.2420e-001
UNIFAC/UNIQUAC Sub-Groups: Sub-Group ID
10
5
12
1
Contribution
EPA Environmental Factors
Ozone depletion potential:
Global warming potential:
Smog formation potential:
5.6300e-001
Acid rain potential:
Human toxicity - in air due to inhalation:
3.7500e+002
Human toxicity - in water due to ingestion:
5.0000e+003
Ecological effects - aqueous ecotoxicity:
3.4270e+001
Ecological effects - terrestrial ecotoxicity:
5.0000e+003
Physical Properties
for
Component
BIPs Toluene (cont.)
NRTL
7 I-Pentane
0.3403
-1.606
1162
8 N-Pentane
-246.8
705.4
0.298
10 N-Hexane
112.8
9.468
0.3015
11 N-Heptane
214
-80.53
0.3022
12 N-Octane
378.3
-217
0.3009
35 1-Hexene
-6.937
86.15
0.3001
37 MthCyclopentane
-267.7
501.2
0.2974
38 Cyclohexane
-216.1
401.3
0.3036
39 MthCyclohexane
263.7
-128.4
0.3081
40 Benzene
309
-226.1
0.3243
Wilson
7 I-Pentane
-247.1
197.3
8 N-Pentane
1146
-296.9
10 N-Hexane
165.5
83.65
11 N-Heptane
315.1
-112.2
12 N-Octane
-48.32
414
35 1-Hexene
236
-78.07
37 MthCyclopentane
864.6
-396.6
38 Cyclohexane
623
-279.3
39 MthCyclohexane
-1.538
258.8
40 Benzene
-550.9
794.4
BWRS
UNIQUAC 7 I-Pentane
156.3 -197.7
8 N-Pentane
-436.5
869.2
10 N-Hexane
-19.25
62.63
11 N-Heptane
-240.2
331.9
12 N-Octane
296
-217.5
35 1-Hexene
-175.6
235.1
37 MthCyclopentane
-369.7
594.3
38 Cyclohexane
-327.1
506
39 MthCyclohexane
123.4
-58.87
40 Benzene
-191.4
240.6
1 Hydrogen
2 Methane
11 N-Heptane
-0.05
0.0556
0.2552
Peng-Robinson 1 Hydrogen
2 Methane
0.04
3 Ethane
0.02
4 Propane
0.02
14 N-Decane
0.01
-0.5
Physical Properties
for Toluene (cont.)
ESD
1 Hydrogen
0.0818
2 Methane
0.0229
3 Ethane
0.0198
4 Propane
0.0106
7 I-Pentane
-0.0119
8 N-Pentane
0.0162
10 N-Hexane
0.0048
11 N-Heptane
0.0082
12 N-Octane
0.0086
14 N-Decane
0.0154
35 1-Hexene
0.0012
37 MthCyclopentane
0.0097
38 Cyclohexane
0.0109
39 MthCyclohexane
0.0135
40 Benzene
0.0033
SAFT
1 Hydrogen
-0.3429
2 Methane
0.0918
3 Ethane
0.0196
4 Propane
0.0119
7 I-Pentane
0.01
8 N-Pentane
0.0158
10 N-Hexane
0.003
11 N-Heptane
0.0068
12 N-Octane
0.0075
14 N-Decane
0.0341
35 1-Hexene
-0.0031
37 MthCyclopentane
0.0085
38 Cyclohexane
0.0114
39 MthCyclohexane
0.0178
40 Benzene
-0.0008
User Added Components
User-Added Components:
1. Defining A Pure Component by Keyboard Entry
2. Defining A Pure Component by Group Contribution
3. Defining A Hydrocarbon Pseudo-Component
4. Enter a Distillation curve
Create a new component
Group Contribution
Method
Hydrocarbon
Pseudo-Component
Hydrocarbons and Chemicals
( non-polar and polar)
Only Hydrocarbons
May be a mixture
Group Contribution
(Modified Lydersen Method)
Hydrocarbon pseudo-component method useing
correlation equations.
For molecular weight : Chemstations, Old API,
New API, Lee Kesler
For Critical Properties: Cavett, API, Lee Kesler
Data required
Molecular Weight
Molecular Structure
Average Boiling Point
Specific Gravity
Data
recommended
Normal Boiling Point
Specific Gravity
What?
How?
Limitations
Function groups must be in
ChemCAD databank
Pure component.
Only Hydrocarbons
Toluene properties from various mehtod
Toluene
Group
Group
Hydtrocarbon
Contribution Contribution Pseudo-Component
Mw
92.141
92.141
92.141
95.998
SG at 60 F
0.8718
0.8594
0.8577
0.8718
Tb (C)
110.63
113.09
110.63
110.63
Tc (C)
318.64
324.6
320.79
314.56
Pc (atm)
40.55
40.605
40.605
39.93
Vc(m3/kmole)
0.3156
0.3195
0.3195
0.3099
ω
0.263
0.2589
0.2589
0.2915
Distillation Curve
• ChemCAD contains 247 set Crude oil data
• Curve Type:
ASTM D86 (760 mmHg)
ASTM D1160 (10 mmHg)
True Boiling Point (760 mmHg)
True Boiling Point (10 mmHg)
D1160 at a specified pressure
True Boiling Point at a specified pressure
D2887 (Gas Chromatography)
Workshop: Distillation Curve
◎ Components: 62
4
5
6
5000+
Water
Propane
i-Butane
n-Butane
pseudo comps ( From Crude Characterization)
◎ Thermodynamics: K-Values
Enthalpy
Water
Grayson-Streed
Lee Kesler
Immiscible
◎ Crude Characterization stream 1
Molecular Wt. Equation
Critical Properties
ASTM D86-TBP Interconversion Method
Cut Breakdown
Temp. range
50-150 F
150-550 F
550-750 F
750-1250 F
: ChemStations
: Cavett
: ChemStations
No. Cuts
4
16
4
5
Workshop: Distillation Curve
Stream 1 Assay \Information
Assay type
Gravity type
Bulk gravity
Total flow rate
Light ends unit
TBP Assay
Volume %
Temp. (F)
3.83
98
5.00
125
10.00
167
20.00
227
30.00
291
40.00
370
50.00
460
60.00
552
70.00
643
80.00
799
90.00
1023
100.0
1440
TBP 760 mmHg
API
35
25000 BPSD
Vol %
Gravity Curve
Volume %
API Gravity
12
66.7
19
55.3
40
37.6
62
27.0
82
19.0
Light-End Analysis ( Vol %)
Water .00
Propane
.18
i-Butane
.30
n-butane
.69
TBP at 1 atm
Temperature F (x 10+3)
1.4
1.2
Stream 1
1.0
0.8
0.6
0.4
0.2
0
10
20
30
40
50
60
70
80
90
Liq Vol %
100