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, Heatof Reaction, Viscosity, Thermal Conductivity, Surface Tension

406080100120140160180200220240 0.400.42

0.440.460.480.500.520.54

0.560.58LIBRARY Liquid Heat Capacity

F

Btu/lb-F

Benzene

Cyclohexane

0 50 100 150 200

1

2

3

4

5

6

7

8

9

LIBRARY Vapor Pressurepsi

Toluene

Temperautre (F)

Pressure (psi)

Plot Properties of a Pure Component

Physical Properties for Toluene

Mean ave boiling point: FMolecular diameter: angstroms

Solid heat of formation: Btu/lbmolSolid Gibbs of formation: Btu/lbmol

Heat of vaporization: 1.42647e+004 Btu/lbmolAPI net heating value: Btu/lbmol

API gross heating value: Btu/lbmol

Liquid volume constant: 1.4830e+001 cc/molModified acentric factor: 2.5900e-001UNIQUAC area parameter: 2.9679e+000

UNIQUAC volume parameter: 3.9228e+000WILSON molar volume: 1.0683e+002Stiehl polar factor:

Rackett constant: 2.6460e-001Polar parameter:

Eps/K: Watson factor: 1.0150e+001API gravity: 3.0800e+001

Specific Gravity at 60-F: 8.7180e-001

CAS number: 108-88-3Molecular weight: 92.141

Critical temperature: 605.55 FCritical pressure: 5.95815e+002 psiaCritical volume: 5.06183 ft3/lbmol

Melting point: -138.95 FNormal boiling point: 231.13 FLiquid molar volume: 1.709170 ft3/lbmolIG heat of formation: 2.15691e+004 Btu/lbmolIG Gibbs of formation: 5.25363e+004 Btu/lbmol

Acentric factor: 0.2640Solubility 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+004Max 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+005Max 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+004Max 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-002Max 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+001Max 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+001Max 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-002Max 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+007Max 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+0013.2424e+003-4.7181e+001

IDEAL GAS HEAT CAPACITY (cal/mol-K)

Coefficients: 7.9162e+0001.1452e-0022.5468e-004-4.0997e-0072.5537e-010-5.7379e-014

LIQUID VISCOSITY (cP)Coefficients: 4.6733e+002

2.5524e+002

SURFACE TENSION (N/m)Coefficients:

HENRY'S CONSTANTSCoefficients:

VAPOR VISCOSITY (Pascal-sec) Equation number: 102

Min T (K): 178.18 Min value: 4.0077e-006Max 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-001Max 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-002Max 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-002Max 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/lbmolStd Gibbs of formation: Btu/lbmol

Standard entropy: Btu/lb-FStandard heat capacity: Btu/lb-F

MSRK PARAMETERSCoefficients: 7.1170e-001

2.2420e-001

UNIFAC/UNIQUAC Sub-Groups: Sub-Group ID Contribution10 512 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+002Human toxicity - in water due to ingestion: 5.0000e+003Ecological effects - aqueous ecotoxicity: 3.4270e+001

Ecological effects - terrestrial ecotoxicity: 5.0000e+003

Elliott Suresh Donohue (ESD) Physical Constants

Molecular volume: ft3/lbmolShape factor:

Disperse energy / Boltzmann's k: FNumber 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/lbmolShape factor: 4.3730e+000

Disperse energy / Boltzmann's k: -1.8184e+001 FNumber 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 GroupContribution

GroupContribution

HydtrocarbonPseudo-Component

Mw 92.141 92.141 92.141 95.998

SG at 60 F 0.8718 0.8594 0.8577 0.8718

Tb (C) 110.63 113.09 110.63 110.63Tc (C) 318.64 324.6 320.79 314.56

Pc (atm) 40.55 40.605 40.605 39.93Vc(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 pressureTrue Boiling Point at a specified pressureD2887 (Gas Chromatography)

Workshop: Distillation Curve◎ Components: 62 Water

4 Propane5 i-Butane6 n-Butane

5000+ pseudo comps ( From Crude Characterization)

◎ Thermodynamics: K-Values Grayson-StreedEnthalpy Lee KeslerWater Immiscible

◎ Crude Characterization stream 1Molecular Wt. Equation : ChemStationsCritical Properties : CavettASTM D86-TBP Interconversion Method : ChemStations

Cut Breakdown Temp. range No. Cuts50-150 F 4

150-550 F 16550-750 F 4750-1250 F 5

Workshop: Distillation CurveStream 1 Assay \Information

Assay type TBP 760 mmHgGravity type APIBulk gravity 35 Total flow rate 25000 BPSDLight ends unit Vol %

TBP Assay Gravity CurveVolume % Temp. (F) Volume % API Gravity

3.83 98 12 66.75.00 125 19 55.3

10.00 167 40 37.620.00 227 62 27.030.00 291 82 19.040.00 37050.00 46060.00 552 Light-End Analysis ( Vol %) 70.00 643 Water .0080.00 799 Propane .1890.00 1023 i-Butane .30100.0 1440 n-butane .69

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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