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IK-CAPE File
Provided By

ChemEssen, Inc.

Over 5 Million IK Cape Files

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About Our IK-CAPE File

IK-CAPE files (*.IKC) are specialized text-based data files containing thermophysical property information, specifically
designed for use with process simulation software such as Aspen Technology's Aspen Plus®. These files comply with the
CAPE-OPEN standard, ensuring seamless compatibility across various process simulation platforms.

IK-CAPE files are indispensable when using process simulation software, such as Aspen Plus®. A common challenge
arises when the software's built-in component database lacks the desired compound. This limitation can halt simulations,
making it difficult to proceed. With our IK-CAPE files, you can seamlessly integrate additional compounds into your
simulation, allowing you to proceed without interruptions.

Our IKC file contains the following data:

NO Symbol Meaning
1 MW Molecular Weight
2 OMEGA Acentric Factor
3 ZC Critical Compressibility Factor
4 TC Critical Temperature
5 PC Critical Pressure
6 VC Critical Volume
7 DIPM Dipole Moment
8 HLSM Heat of Melting at Normal Melting Point
9 VOL0 Volume at Standard Conditions
10 TB Normal Boiling Point (1 atm)
11 RGYR Radius of Gyration
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12 S0V Standard Entropy (Vapor)

13 S0L Standard Entropy (Liquid)
14 S0S Standard Entropy (Solid)
15 HF0V Standard Heat of Formation (Vapor)
16 HF0L Standard Heat of Formation (Liquid)
17 HF0S Standard Heat of Formation (Solid)
18 GF0V Standard Free Energy of Formation (Vapor)
19 GF0L Standard Free Energy of Formation (Liquid)
20 GF0S Standard Free Energy of Formation (Solid)
21 PARA Parachor
22 HLVB Heat of Vaporization at Normal Boiling Point
23 CPIG Heat Capacity of Ideal Gas
24 CP (V, L) Heat Capacity (Vapor, Liquid)
25 HLV Heat of Vaporization
26 DEN (L) Density (Liquid)
27 SFTN Surface Tension
28 K (V, L) Thermal Conductivity (Vapor, Liquid)
29 PVL Vapor Pressure
30 VIS (V, L) Viscosity (Vapor, Liquid)
31 VIR2 Second Virial Coefficient
32 RINAD Refractive Index, Na-D-Line
33 PTCOW Octanol/Water Partition Coefficient
34 SOLW Solubility within Water
35 HF (V, L) Heat of Formation (Vapor, Liquid)
36 H (V, L) Enthalpy (Vapor, Liquid)
37 S (V, L) Entropy (Vapor, Liquid)
38 G (V, L) Gibbs Energy (Vapor, Liquid)
39 GF (V, L) Gibbs Energy of Formation (Vapor, Liquid)
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A Step-by-Step Example
Importing IK-CAPE Files & Estimating Binary Interaction Parameters in Aspen Plus®

This guide demonstrates how to import IK-CAPE files into Aspen Plus®, set up molecular structures using SMILES strings,
and calculate binary interaction parameters for process simulations. This example is particularly useful when your desired
compound is missing from Aspen Plus’s built-in component database.

In this example, we’ll use two compounds not currently included in Aspen Plus®:

 (2Z)-2-ethylbut-2-en-1-ol
 (2R)-1,1,2-trimethylcyclopropane

You can download the IK-CAPE files here:

Download IKC File Examples

Once downloaded, extract the ZIP file to access the two IK-CAPE files and their respective SMILES string files (*.smi).

The process involves three main steps:

1. Importing IK-CAPE Files into Aspen Plus®

2. Setting Up Molecular Structures Using SMILES Strings
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3. Setting Up Simulation Methods and Estimating Binary Interaction Parameters

1. Importing IK-CAPE Files into Aspen Plus®

To import IK-CAPE files into an opened simulation, follow these steps:

(1) Click File (Top Menu) > Import (Left Panel Menu) > File (Right Panel Menu).
(2) Select File Type: IK-CAPE Files (*.ikc).
(3) Navigate to the folder where the IKC files are located.
(4) Select the first IKC file and click Open.
(5) Repeat steps 1–4 for the second IKC file.
(6) When the “Resolve ID Conflicts” window appears, click object Properties Parameters…
(7) Click Merge (Right Panel Menu) > Click OK (Right Panel Menu).
(8) Warning Message Appears, Warning! If merged items… > Click OK.
(9) Remove Component Name (Aspen’s incorrect assignment): Right click of the mouse and select Clear.
(10) Verify the imported files: Unfold Methods (Left Panel Menu) > Unfold “Parameters > Unfold Pure Components
> Click PD-1.

2. Setting Up Molecular Structures Using SMILES Strings

This step configures the molecular structure of the imported IKC files:

(1) Unfold Components (Left Panel Menu) > Molecular Structure : Two Imported IKC components are shown.
(2) Click the first IKC component > Click Structure and Functional Group (Right Panel Tab).
(3) Click Draw/Import/Edit button on the left > Molecule Editor Window appears.
(4) Click the folder icon in the editor (first icon on the top left)
(5) Select the corresponding *.smi file > Click Open button > The molecular structure appears.
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(6) Close the Molecule Editor Window by clicking the “x” button on the top right > Verify the molecular structure on the
graphical structure box on the left.
(7) Click Calculate Bonds button on the left to complete the structure setup.
(8) Click the General Tab > Verify the atom & bond type
(9) Repeat steps 2–8 for the second IKC component.

3. Setting Up Simulation Methods and Binary Interaction Parameter Estimation

This step sets up the binary interaction parameter estimation for the imported IK-Cape files using Aspen Plus’ R-PCES
method:

(1) Click Methods (Left Panel Menu) > Specifications

(2) Click Global Tab > Base method
(3) Select a method, e.g., NRTL (You can choose different method)
(4) Unfold Binary Interaction (Left Panel Menu)
(5) Click NRTL-1 > Confirm BIPs are initially empty .
(6) Click Estimation (Left Panel Menu) > Under Setup tab, select Estimate all missing parameters
(7) Click Binary tab > Click “New” button
(8) Click Parameter on the left to choose NRTL (This method was determined in the step (3) above)
(9) Click Method and select UNIF-DMD (You can choose different group contribution method)
(10) Click Component i and select the first IK-Cape component > Click Component j and select the second IK-Cape
component
(11) Enter the first temperature approximately using the lower boiling point between the two IK-Cape components in
Celsius (Obtain the boiling points from Method > Parameters > Pure Components > PD-1 > TB (Left Panel
Menu. In the case of the imported IK-Cape files in this example, enter 328.942 – 273.15 = ~55)
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(12) Enter the second temperature approximately using the higher boiling point between the two IK-Cape components
in Celsius. (Obtain the boiling points from Method > Parameters > Pure Components > PD-1 > TB (Left Panel
Menu. In the case of the imported IK-Cape files in this example, enter 423.928 – 273.15 = ~150)
(13) Click Methods (Left Panel Menu) > Parameters > Binary Interaction > NRTL-1 and confirm currently Binary
Interaction Parameters are empty
(14) Click Run (Top Menu) > Confirm the Binary Interaction Parameters are now estimated.
(15) Click Binary (Top Menu) graph button > Click Calculation Options Tab > Change Maximum iteration to 100
(16) Click Binary Analysis Tab> Click Run Analysis (Bottom Menu) Button
(17) Confirm a reasonable T-xy graph.