- InChI
- InChI=1S/C9H12N4/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-3,7-9H2
- InChI Key
- FYYPYNRGACGNNN-UHFFFAOYSA-N
- Formula
- C9H12N4
- SMILES
- N#CCCN(CCC#N)CCC#N
- Molecular Weight1
- 176.22
- CAS
- 7528-78-1
- Other Names
-
- Propionitrile, 3,3',3''-nitrilotri-
- 3,3',3''-Nitrilotripropionitrile
- Amine, tris(2-cyanoethyl)-
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 269.05 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.40 | eV | NIST |
| logPoct/wat | 1.029 | Crippen Calculated Property | |
| McVol | 151.790 | ml/mol | McGowan Calculated Property |
| Tboil | 597.97 | K | Relay (1.0) Calculated Property |
| Tfus | 304.46 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [393.91; 439.92] | J/mol×K | [724.20; 933.93] | 
|
| Cp,gas | 393.91 | J/mol×K | 724.20 | Joback Calculated Property |
| Cp,gas | 402.85 | J/mol×K | 759.15 | Joback Calculated Property |
| Cp,gas | 411.25 | J/mol×K | 794.11 | Joback Calculated Property |
| Cp,gas | 419.13 | J/mol×K | 829.06 | Joback Calculated Property |
| Cp,gas | 426.51 | J/mol×K | 864.02 | Joback Calculated Property |
| Cp,gas | 433.43 | J/mol×K | 898.97 | Joback Calculated Property |
| Cp,gas | 439.92 | J/mol×K | 933.93 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Propanenitrile, 3,3',3''-nitrilotris-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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