IK-CAPE-PPDX
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 Design (CAPE). The IK-CAPE-PPDX format file can be imported or exported in DETHERM, AspenPlus, DDB, etc. The IK-CAPE (*.ikc) file is a plain text file, so it can be read in a text editor.
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Instruction
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- Extract Descriptor
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Property Information
- Molecule Information
- ConstantProperty
- Absolute Entropy of Ideal Gas at 298.15K and 1bar
- Acentric factor
- Critial Volume
- Critical compressibility factor
- Critical Pressure
- Critical Temperature
- Dipole moment
- Electron affinity
- Enthalpy of Formation for Ideal Gas at 298.15K
- Enthalpy of Fusion at melting point
- Flash Point
- Gibbs Energy of Formation for Ideal Gas at 298.15 K and 1 bar
- Heat of Vaporization at 298.15K
- Heat of Vaporization at Normal Boiling Point
- Ionization potential
- Liquid Density at Normal Boiling Point
- Liquid Molar Volume at 298.15K
- Lower Flammability Limit Temperature
- Lower Flammability Limit Volume Percent
- Magnetic Susceptibility
- Net standard state enthalpy of Combustion at 298.15K
- Normal boiling point
- Parachor
- Polarizability
- Radius of Gyration
- Refractive index
- solubility parameter
- Standard State Absolute Entropy at 298.15K and 1bar
- Standard state enthalpy of formation at 298.15K and 1bar
- Standard state Gibbs Energy of Formation at 298.15K
- Upper flammability limit temperature
- Upper flammability limit volume percent
- Van der Waals Area
- Van der Waals reduced volume
- Temperature Dependent Property
- Descriptor
- 1 Constitutional descriptors
- 2 Topological descriptors
- 3 Walk and path counts
- 4 Connectivity indices
- 5 Information indices
- 6 List of 2D autocorrelation indices
- 7 Edge adjacency indices
- 8 Burden eigenvalues descriptors
- 9 Topological charge indices
- 10 Eigenvalue-based indices
- 11 Randic molecular profiles
- 12 Geometrical descriptors
- 13 RDF descriptor
- 14 3D-MoRSE descriptors
- 15 WHIM descriptors
- 16 GETAWAY descriptors
- 17 Functional group counts
- 18 Atom-centred fragments
- 19 Charge descriptors
- 20 Molecular properties
- 21 2D binary fingerprints
- 22 2D frequency fingerprints
- 23 Quantum Chemical
- 24 Electrostatic
- Drug
- ETC
- Quantum Mechanics Information
- IK-CAPE
