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IK-Cape File

Physical Property Datafile For Process Simulators, e.g., Aspen Plus

Component Not Found in Your Simulator?

Yes, it happens frequently. Because the built-in database of the process simulators such as Aspen Plus usually contains less than 40,000 pure components while over 100 million components exist in chemical industries and laboratories.

What can we do now? Search other databases? Draw the component within the simulator using the molecular editor? Both may take too long. Often, other databases do not have all the property data required for your simulation. The generated property data from the molecular editor frequently suffer from the low accuracy.

Quick & Easy Solution Here.

Simply download the IK-Cape (IKC) file from our website and import it to your simulator. Your simulation will be ready to run in minutes.

Sample IKC files are ready for your test run. To download, simply do the followings (View Video Guide):
  1. (1)

    Go to our sample compounds page .

  2. (2)

    Click one of the compound images (or click the "View our data" button).

  3. (3)

    Click the "Download IK-Cape File for Process Simulation" link.

To import the IKC file to your simulator, e.g., Aspen Plus, just do the followings (View Video Guide):
  1. (1)

    Go to File Menu > Import > File (Import a file to the current workspace).

  2. (2)

    Select File Extension: IK-CAPE Files (*.ikc).

  3. (3)

    Go to the folder containing the downloaded IKC file, click, and open the IKC file.
    To confirm the import, check the Property Panel>Methods>Parameters>Pure Components.

To buy the IKC file of the component you need, simply do the followings (View Video Guide):
  1. (1)

    Go to our compound search page.

  2. (2)

    Input the compound identifier as guided and press the Enter key (or click “find compound” button)

  3. (3)

    Click the image of the compound you need (or click the “View our data” button).

  4. (4)

    Click the “Buy IK-Cape File for Process Simulation” link.

If the compound you need could not be found in our compound search page, simply send us an email request at DeepData@mol-in.com . We will prepare the IKC file just for you in a few days.

What is the IK-Cape (IKC) File?

In simple words, it’s a thermophysical property datafile for process simulation software.

The IK-CAPE PPDX Format defines a neutral and manufacturer spanning file format for the exchange of thermophysical property data and model parameter. PPDX is an acronym for Physical Property Data Exchange. The format should enable one to exchange thermophysical property data, model parameters, and even calculation routes freely and unhampered between various software products in the field of Computer Aided Process Engineering (CAPE). The IK-CAPE PPDX format file can be imported or exported from DETHERM, Aspen Plus, DDB, etc. The IK-CAPE (*.ikc) file is an ASCII text file, so it can be read in a text editor.

What's in the IKC File?

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
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)

Where Do These IKC Data Come From?

The data included in the IKC file are originated from our chemical compound deep data services, which are based on the 41 patented QSQN technology combining Quantum chemistry, Statistical thermodynamics, QSPR (Quantitative Structure–Property Relationships), and Neural network.

View Our Deep Data Services Outline View Our Technology View Our Patent List

Are These IKC Data Reliable?

Our thermophysical property data included in the IKC file have been verified with more than 1.5 million experimental data points, providing the accuracy level of more than 95%. Data quality inspection has also been performed systematically, which is described in detail on our technology description page. Verification of other existing approaches with experimental data has been performed as well. Those other approaches are usually based on the group contribution methods, which are frequently used within the simulators with the molecular editor to estimate the thermophysical properties although provide a low accuracy level in general.

View Verification with Experimental Data View Our Technology View Verification of Other Approaches

Our data have been used by many researchers around the world and cited a number of times in the scientific publications of high-impact journals including NATURE, ELSEVIER, Springer, American Chemical Society, Royal Society of Chemistry, and Wiley.

View List of Users View Partial List of Publications