- 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [142.24; 322.94] | 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 | -4.99000e-01 | |||
| Coefficient B | 6.22100e-01 | |||
| Coefficient C | -3.87960e-04 | |||
| Coefficient D | 8.93000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 142.24 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 174.98 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 203.90 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 229.28 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 251.40 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 270.53 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 286.97 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 301.00 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 312.90 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 322.94 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Aminophenylacetic acid nitrile.
Sources
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