- InChI
- InChI=1S/C6H6N/c7-6-4-2-1-3-5-6/h1-5,7H
- InChI Key
- HSMPSHPWCOOUJH-UHFFFAOYSA-N
- Formula
- C6H6N
- SMILES
- [NH]c1ccccc1
- Molecular Weight1
- 92.12
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.4366 | Relay (1.0) Calculated Property | |
| PAff | 949.80 | kJ/mol | NIST |
| BasG | 917.40 | kJ/mol | NIST |
| EA | [1.61; 1.70] | eV |
|
| EA | 1.61 ± 0.00 | eV | NIST |
| EA | 1.70 ± 0.03 | eV | NIST |
| EA | 1.69 ± 0.09 | eV | NIST |
| ΔfG° | 253.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 61.37 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.12 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 38.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.30 ± 0.10 | eV | NIST |
| log10WS | -0.33 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.601 | Crippen Calculated Property | |
| McVol | 79.470 | ml/mol | McGowan Calculated Property |
| Pc | 5058.59 | kPa | Joback Calculated Property |
| Tboil | 486.17 | K | Relay (1.0) Calculated Property |
| Tc | 671.24 | K | Relay (1.0) Calculated Property |
| Tfus | 280.57 | K | Relay (1.0) Calculated Property |
| Vc | 0.275 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [86.18; 231.11] | 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 | -5.80900e+01 | |||
| Coefficient B | 6.74200e-01 | |||
| Coefficient C | -5.89800e-04 | |||
| Coefficient D | 2.04800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 86.18 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 115.68 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 140.32 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 160.74 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 177.61 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 191.55 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 203.23 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 213.28 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 222.36 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 231.11 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Anilino radical.
Sources
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