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 BIPsfittings.
Physical properties: Vapor Pressure, Bubble Point,
Dew PointDensityHeat Capacity, Heat
of Reaction, Viscosity, Thermal Conductivity,
Surface Tension
40 6080100120140160 180200220240 0.400.420.440.460.480.500.520.540.560.58 LIBRARYLiquidHeatCapacity F Btu/lb-F Benzene
Cyclohexane
0 50 100 150 200
1
2
3
4
5
6
7
8
9
LIBRARY Vapor Pressure
psi
Toluene
Temperautre(F)
P
r
e
s
s
u
r
e

(
p
s
i
)
Plot Properties of
a Pure Component
Physical Properties
for Toluene
Mean aveboiling point: F
Molecular diameter: angstroms
Solid heat of formation: Btu/lbmol
Solid Gibbs of formation: Btu/lbmol
Heat of vaporization: 1.42647e+004 Btu/lbmol
API net heating value: Btu/lbmol
API gross heating value: Btu/lbmol
Liquid volume constant: 1.4830e+001 cc/mol
Modified acentricfactor: 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
CAS number: 108-88-3
Molecular weight: 92.141
Critical temperature: 605.55 F
Critical pressure: 5.95815e+002 psia
Critical volume: 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
Acentricfactor: 0.2640
Solubility parameter: 8.9191e+000 <cal/cc>**0.5
Dipole moment: 3.5975e-001 debyes
Physical Properties
for Toluene (cont.)
SOLID HEAT CAPACITY (J/kmol-K) Equation number: 100
Min T (K): 40.00 Min value: 3.5830e+004
Max T (K): 178.18 Max value: 9.0041e+004
Coeffs: -3.6000e+003 1.2948e+003 -8.7130e+000 2.4670e-002
LIQUID HEAT CAPACITY (J /kmol-K) Equation number: 100
Min T (K): 178.18 Min value: 1.3507e+005
Max T (K): 500.00 Max value: 2.3774e+005
Coeffs: 1.4014e+005 -1.5230e+002 6.9500e-001
IDEAL GAS HEAT CAPACITY (J /kmol-K) Equation number: 107
Min T (K): 200.00 Min value: 7.0157e+004
Max T (K): 1500.00 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) Equation number: 101
Min T (K): 178.18 Min value: 1.5691e-002
Max T (K): 383.78 Max value: 2.4279e-004
Coeffs: -2.2608e+002 6.8057e+003 3.7542e+001 -6.0853e-002 1.0000e+000
SOLID DENSITY (kmol/m3) Equation number: 100
Min T (K): 93.15 Min value: 1.1179e+001
Max T (K): 93.15 Max value: 1.1179e+001
Coeffs: 1.1179e+001
LIQUID DENSITY (kmol/m3) Equation number: 105
Min T (K): 178.18 Min value: 1.0487e+001
Max T (K): 591.75 Max value: 3.2400e+000
Coeffs: 8.7920e-001 2.7136e-001 5.9175e+002 2.9241e-001
VAPOR PRESSURE (Pascals) Equation number: 101
Min T (K): 178.18 Min value: 4.7528e-002
Max T (K): 591.75 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) Equation number: 106
Min T (K): 178.18 Min value: 4.3246e+007
Max T (K): 591.75 Max value:
Coeffs: 4.9507e+007 3.7742e-001
Physical Properties
for Toluene (cont.)
ANTOINE VAPOR PRESSURE (mmHg)
Coefficients: 1.6266e+001
3.2424e+003
-4.7181e+001
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:
VAPOR VISCOSITY (Pascal-sec) Equation number: 102
Min T (K): 178.18 Min value: 4.0077e-006
Max T (K): 1000.00 Max value: 1.9996e-005
Coeffs: 8.7268e-007 4.9397e-001 3.2379e+002
LIQUID THERMAL CONDUCTIVITY (W/m-K) Equation number: 100
Min T (K): 178.18 Min value: 1.6142e-001
Max T (K): 474.85 Max value: 8.9469e-002
Coeffs: 2.0463e-001 -2.4252e-004
VAPOR THERMAL CONDUCTIVITY (W/m-K) Equation number: 102
Min T (K): 383.78 Min value: 1.9007e-002
Max T (K): 1000.00 Max value: 1.0007e-001
Coeffs: 2.3920e-005 1.2694e+000 5.3700e+002
SURFACE TENSION (N/m) Equation number: 106
Min T (K): 178.18 Min value: 4.2762e-002
Max T (K): 591.75 Max value:
Coeffs: 6.6779e-002 1.2442e+000
Physical Properties
for Toluene (cont.)
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 Contribution
10 5
12 1
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
Elliott Suresh Donohue (ESD) Physical Constants
Molecular volume: ft3/lbmol
Shape factor:
Disperse energy / Boltzmann'sk: 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'sk: -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
Component BIPs
Physical Properties
for 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
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
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 1 Hydrogen -0.05
2 Methane 0.0556
11 N-Heptane 0.2552
Peng-Robinson 1 Hydrogen -0.5
2 Methane 0.04
3 Ethane 0.02
4 Propane 0.02
14 N-Decane 0.01
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
What?
Hydrocarbons and Chemicals
( non-polar and polar)
Only Hydrocarbons
May be a mixture
How?


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

Limitations
Function groups must be in
ChemCAD databank
Pure component.
Only Hydrocarbons


Toluene properties from various mehtod
Toluene
Group
Contribution
Group
Contribution
Hydtrocarbon
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
0.263 0.2589 0.2589 0.2915
Distillation Curve
ChemCAD contains247 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 Water
4 Propane
5 i-Butane
6 n-Butane
5000+ pseudo comps ( From Crude Characterization)
Thermodynamics: K-Values Grayson-Streed
Enthalpy Lee Kesler
Water Immiscible
Crude Characterization stream 1
Molecular Wt. Equation : ChemStations
Critical Properties : Cavett
ASTM D86-TBP InterconversionMethod : ChemStations
Cut Breakdown Temp. range No. Cuts
50-150 F 4
150-550 F 16
550-750 F 4
750-1250 F 5
Workshop: Distillation Curve
Stream 1 Assay \Information
Assay type TBP 760 mmHg
Gravity type API
Bulk gravity 35
Total flow rate 25000 BPSD
Light ends unit Vol %
TBP Assay Gravity Curve
Volume % Temp. (F) Volume % API Gravity
3.83 98 12 66.7
5.00 125 19 55.3
10.00 167 40 37.6
20.00 227 62 27.0
30.00 291 82 19.0
40.00 370
50.00 460
60.00 552 Light-End Analysis( Vol %)
70.00 643 Water .00
80.00 799 Propane .18
90.00 1023 i-Butane .30
100.0 1440 n-butane .69
0 10 20 30 40 50 60 70 80 90 100
0.2
0.4
0.6
0.8
1.0
1.2
1.4
TBP at 1 atm
Liq Vol %
Temperature F (x 10+3)
Stream 1