- InChI
- InChI=1S/C8H8N2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6H,4,10H2
- InChI Key
- YIZRGZCXUWSHLN-UHFFFAOYSA-N
- Formula
- C8H8N2
- SMILES
- N#CCc1cccc(N)c1
- Molecular Weight1
- 132.17
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5537 | Relay (1.0) Calculated Property | |
| ΔfusH° | 16.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.72 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.31 ± 0.05 | eV | NIST |
| logPoct/wat | 1.335 | Crippen Calculated Property | |
| McVol | 111.180 | ml/mol | McGowan Calculated Property |
| Pc | 3727.11 | kPa | Joback Calculated Property |
| Tboil | 581.39 | K | Relay (1.0) Calculated Property |
| Tc | 830.32 | K | Relay (1.0) Calculated Property |
| Tfus | 299.59 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, 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 | [249.55; 299.73] | J/mol×K | [588.91; 830.59] | 
|
| Cp,gas | 249.55 | J/mol×K | 588.91 | Joback Calculated Property |
| Cp,gas | 259.58 | J/mol×K | 629.19 | Joback Calculated Property |
| Cp,gas | 268.89 | J/mol×K | 669.47 | Joback Calculated Property |
| Cp,gas | 277.53 | J/mol×K | 709.75 | Joback Calculated Property |
| Cp,gas | 285.53 | J/mol×K | 750.03 | Joback Calculated Property |
| Cp,gas | 292.92 | J/mol×K | 790.31 | Joback Calculated Property |
| Cp,gas | 299.73 | J/mol×K | 830.59 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Aminophenylacetic acid nitrile.
Sources
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