- InChI
- InChI=1S/C8H7N/c1-2-7-3-5-8(9)6-4-7/h1,3-6H,9H2
- InChI Key
- JXYITCJMBRETQX-UHFFFAOYSA-N
- Formula
- C8H7N
- SMILES
- C#Cc1ccc(N)cc1
- Molecular Weight1
- 117.15
- CAS
- 14235-81-5
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 912.70 | kJ/mol | NIST |
| BasG | 882.00 | kJ/mol | NIST |
| ΔfG° | 408.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 342.30 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 18.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 46.84 | kJ/mol | Joback Calculated Property |
| log10WS | -1.80 | Crippen Calculated Property | |
| logPoct/wat | 1.250 | Crippen Calculated Property | |
| McVol | 101.200 | ml/mol | McGowan Calculated Property |
| Pc | 4659.34 | kPa | Joback Calculated Property |
| Tboil | 476.75 | K | Joback Calculated Property |
| Tc | 719.01 | K | Joback Calculated Property |
| Tfus | 349.09 | K | Joback Calculated Property |
| Vc | 0.366 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [197.23; 250.82] | J/mol×K | [476.75; 719.01] | 
|
| Cp,gas | 197.23 | J/mol×K | 476.75 | Joback Calculated Property |
| Cp,gas | 207.96 | J/mol×K | 517.13 | Joback Calculated Property |
| Cp,gas | 217.90 | J/mol×K | 557.50 | Joback Calculated Property |
| Cp,gas | 227.12 | J/mol×K | 597.88 | Joback Calculated Property |
| Cp,gas | 235.65 | J/mol×K | 638.26 | Joback Calculated Property |
| Cp,gas | 243.53 | J/mol×K | 678.63 | Joback Calculated Property |
| Cp,gas | 250.82 | J/mol×K | 719.01 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-H2N-C6H4-CCH.
Sources
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