- 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [216.05; 451.12] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 3.50160e+01 | |||
| Coefficient B | 7.87100e-01 | |||
| Coefficient C | -4.85400e-04 | |||
| Coefficient D | 1.14400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 216.05 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 257.79 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 294.78 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 327.38 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 355.96 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 380.87 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 402.49 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 421.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 437.24 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 451.12 | J/mol×K | 1000.00 | 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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