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 PointDensityHeat Capacity, Heat
of Reaction, Viscosity, Thermal Conductivity,
Surface Tension
Plot Properties of n
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a Pure Component
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LIBRARY Vapor Pressure

psi
9
8 Toluene
Pressure (psi)

7
6
5
4
3
2
1

0 50 100 150 200

Temperautre (F)
Physical Properties
for Toluene
Mean ave boiling point: F
CAS number: 108-88-3 Molecular diameter: angstroms
Molecular weight: 92.141 Solid heat of formation: Btu/lbmol
Solid Gibbs of formation: Btu/lbmol
Critical temperature: 605.55 F Heat of vaporization: 1.42647e+004 Btu/lbmol
Critical pressure: 5.95815e+002 psia API net heating value: Btu/lbmol
Critical volume: 5.06183 ft3/lbmol API gross heating value: Btu/lbmol

Melting point: -138.95 F Liquid volume constant: 1.4830e+001 cc/mol

Normal boiling point: 231.13 F Modified acentric factor: 2.5900e-001
Liquid molar volume: 1.709170 ft3/lbmol UNIQUAC area parameter: 2.9679e+000
IG heat of formation: 2.15691e+004 Btu/lbmol UNIQUAC volume parameter: 3.9228e+000
IG Gibbs of formation: 5.25363e+004 Btu/lbmol WILSON molar volume: 1.0683e+002
Stiehl polar factor:
Acentric factor: 0.2640
Solubility parameter: 8.9191e+000 <cal/cc>**0.5 Rackett constant: 2.6460e-001
Dipole moment: 3.5975e-001 debyes 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 HEAT CAPACITY (J/kmol-K) Equation number: 100
SOLID DENSITY (kmol/m3) Equation number: 100
Min T (K): 40.00 Min value: 3.5830e+004
Min T (K): 93.15 Min value: 1.1179e+001
Max T (K): 178.18 Max value: 9.0041e+004
Max T (K): 93.15 Max value: 1.1179e+001
Coeffs: -3.6000e+003 1.2948e+003 -8.7130e+000 2.4670e-002
Coeffs: 1.1179e+001
LIQUID HEAT CAPACITY (J/kmol-K) Equation number: 100
LIQUID DENSITY (kmol/m3) Equation number: 105
Min T (K): 178.18 Min value: 1.3507e+005
Min T (K): 178.18 Min value: 1.0487e+001
Max T (K): 500.00 Max value: 2.3774e+005
Max T (K): 591.75 Max value: 3.2400e+000
Coeffs: 1.4014e+005 -1.5230e+002 6.9500e-001
Coeffs: 8.7920e-001 2.7136e-001 5.9175e+002 2.9241e-001
IDEAL GAS HEAT CAPACITY (J/kmol-K) Equation number: 107
VAPOR PRESSURE (Pascals) Equation number: 101
Min T (K): 200.00 Min value: 7.0157e+004
Min T (K): 178.18 Min value: 4.7528e-002
Max T (K): 1500.00 Max value: 3.0029e+005
Max T (K): 591.75 Max value: 4.0797e+006
Coeffs: 5.8140e+004 2.8630e+005 1.4406e+003 1.8980e+005 -6.5043e+002
Coeffs: 7.6945e+001 -6.7298e+003 -8.1790e+000 5.3017e-006 2.0000e+000
LIQUID VISCOSITY (Pascal-sec) Equation number: 101
HEAT OF VAPORIZATION (J/kmol) Equation number: 106
Min T (K): 178.18 Min value: 1.5691e-002
Min T (K): 178.18 Min value: 4.3246e+007
Max T (K): 383.78 Max value: 2.4279e-004
Max T (K): 591.75 Max value:
Coeffs: -2.2608e+002 6.8057e+003 3.7542e+001 -6.0853e-002 1.0000e+000
Coeffs: 4.9507e+007 3.7742e-001
Physical Properties
for Toluene (cont.)
VAPOR VISCOSITY (Pascal-sec) Equation number: 102 ANTOINE VAPOR PRESSURE (mmHg)
Min T (K): 178.18 Min value: 4.0077e-006
Max T (K): 1000.00 Max value: 1.9996e-005
Coefficients: 1.6266e+001
3.2424e+003
Coeffs: 8.7268e-007 4.9397e-001 3.2379e+002 -4.7181e+001

LIQUID THERMAL CONDUCTIVITY (W/m-K) Equation number: 100 IDEAL GAS HEAT CAPACITY (cal/mol-K)
Min T (K): 178.18 Min value: 1.6142e-001
Max T (K): 474.85 Max value: 8.9469e-002 Coefficients: 7.9162e+000
1.1452e-002
Coeffs: 2.0463e-001 -2.4252e-004 2.5468e-004
-4.0997e-007
VAPOR THERMAL CONDUCTIVITY (W/m-K) Equation number: 102
2.5537e-010
Min T (K): 383.78 Min value: 1.9007e-002 -5.7379e-014
Max T (K): 1000.00 Max value: 1.0007e-001
LIQUID VISCOSITY (cP)
Coeffs: 2.3920e-005 1.2694e+000 5.3700e+002 Coefficients: 4.6733e+002
SURFACE TENSION (N/m) Equation number: 106
2.5524e+002

Min T (K): 178.18 Min value: 4.2762e-002 SURFACE TENSION (N/m)

Max T (K): 591.75 Max value: Coefficients:
Coeffs: 6.6779e-002 1.2442e+000
HENRY'S CONSTANTS
Coefficients:
 Physical Properties
for Toluene (cont.) ELECTROLYTE DATA (All values at 25-C):
Electrolyte state:
Elliott Suresh Donohue (ESD) Physical Constants Electrolyte type:
Electrolytic charge:
Molecular volume: ft3/lbmol Std heat of formation: Btu/lbmol
Shape factor: Std Gibbs of formation: Btu/lbmol
Disperse energy / Boltzmann's k: F Standard entropy: Btu/lb-F
Number of linear bonding segments per molecule: Standard heat capacity: Btu/lb-F
Wertheim's linear bonding volume/ESDB:
Energy of linear H-bonding: Btu/lbmol MSRK PARAMETERS
Number of binary bonding segments per molecule: Coefficients: 7.1170e-001
Wertheim's binary bonding volume/ESDB: 2.2420e-001
Energy of binary H-bonding: Btu/lbmol
UNIFAC/UNIQUAC Sub-Groups: Sub-Group ID Contribution
Statistical Associating Fluid Theory (SAFT) Constants 10 5
12 1
Molecular volume: 1.8884e-001 ft3/lbmol
Shape factor: 4.3730e+000 EPA Environmental Factors
Disperse energy / Boltzmann's k: -1.8184e+001 F
Number of linear bonding segments per molecule: Ozone depletion potential:
Wertheim's linear bonding volume/SAFTB: Global warming potential:
Energy of linear H-bonding: Btu/lbmol Smog formation potential: 5.6300e-001
Number of binary bonding segments per molecule: Acid rain potential:
Wertheim's binary bonding volume/SAFTB: Human toxicity - in air due to inhalation: 3.7500e+002
Energy of binary H-bonding: Btu/lbmol 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 Wilson 7 I-Pentane -247.1 197.3

8 N-Pentane -246.8 705.4 0.298 8 N-Pentane 1146 -296.9
10 N-Hexane 112.8 9.468 0.3015 10 N-Hexane 165.5 83.65
11 N-Heptane 214 -80.53 0.3022 11 N-Heptane 315.1 -112.2
12 N-Octane 378.3 -217 0.3009 12 N-Octane -48.32 414
35 1-Hexene -6.937 86.15 0.3001 35 1-Hexene 236 -78.07
37 MthCyclopentane -267.7 501.2 0.2974 37 MthCyclopentane 864.6 -396.6
38 Cyclohexane -216.1 401.3 0.3036 38 Cyclohexane 623 -279.3
39 MthCyclohexane 263.7 -128.4 0.3081 39 MthCyclohexane -1.538 258.8
40 Benzene 309 -226.1 0.3243 40 Benzene -550.9 794.4

BWRS 1 Hydrogen -0.05

UNIQUAC 7 I-Pentane 156.3 -197.7 2 Methane 0.0556
8 N-Pentane -436.5 869.2 11 N-Heptane 0.2552
10 N-Hexane -19.25 62.63
11 N-Heptane -240.2 331.9 Peng-Robinson 1 Hydrogen -0.5
12 N-Octane 296 -217.5 2 Methane 0.04
35 1-Hexene -175.6 235.1 3 Ethane 0.02
37 MthCyclopentane -369.7 594.3 4 Propane 0.02
38 Cyclohexane -327.1 506 14 N-Decane 0.01
39 MthCyclohexane 123.4 -58.87
40 Benzene -191.4 240.6
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 SAFT 1 Hydrogen -0.3429
8 N-Pentane 0.0162 2 Methane 0.0918
10 N-Hexane 0.0048 3 Ethane 0.0196
11 N-Heptane 0.0082 4 Propane 0.0119
12 N-Octane 0.0086 7 I-Pentane 0.01
14 N-Decane 0.0154 8 N-Pentane 0.0158
35 1-Hexene 0.0012 10 N-Hexane 0.003
37 MthCyclopentane 0.0097 11 N-Heptane 0.0068
38 Cyclohexane 0.0109 12 N-Octane 0.0075
39 MthCyclohexane 0.0135 14 N-Decane 0.0341
40 Benzene 0.0033 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 Hydrocarbon
Method Pseudo-Component

Hydrocarbons and Chemicals Only Hydrocarbons

What?
( non-polar and polar) May be a mixture

Hydrocarbon pseudo-component method useing

correlation equations.
Group Contribution
How? For molecular weight : Chemstations, Old API,
(Modified Lydersen Method)
New API, Lee Kesler
For Critical Properties: Cavett, API, Lee Kesler

Molecular Weight Average Boiling Point

Data required
Molecular Structure Specific Gravity

Data Normal Boiling Point

recommended Specific Gravity

Function groups must be in

Limitations ChemCAD databank Only Hydrocarbons
Pure component.
Toluene properties from various mehtod
Group Group Hydtrocarbon
Toluene
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
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 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 Interconversion Method : 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
 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 90 100

Liq Vol %