- InChI
- InChI=1S/C7H6NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H2
- InChI Key
- PRJWEPRQDKFJHV-UHFFFAOYSA-N
- Formula
- C7H6NO2
- SMILES
- [CH2]c1cccc([N+](=O)[O-])c1
- Molecular Weight1
- 136.13
- CAS
- 61219-63-4
- 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 |
|---|---|---|---|
| EA | 1.59 ± 0.16 | eV | NIST |
| ΔfG° | 198.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 82.30 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.56 | kJ/mol | Joback Calculated Property |
| IE | 8.60 ± 0.10 | eV | NIST |
| log10WS | -2.22 | Crippen Calculated Property | |
| logPoct/wat | 1.777 | Crippen Calculated Property | |
| McVol | 101.000 | ml/mol | McGowan Calculated Property |
| Pc | 4339.67 | kPa | Joback Calculated Property |
| Tboil | 542.36 | K | Joback Calculated Property |
| Tc | 787.99 | K | Joback Calculated Property |
| Tfus | 367.57 | K | Joback Calculated Property |
| Vc | 0.393 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [213.02; 261.00] | J/mol×K | [542.36; 787.99] | 
|
| Cp,gas | 213.02 | J/mol×K | 542.36 | Joback Calculated Property |
| Cp,gas | 222.88 | J/mol×K | 583.30 | Joback Calculated Property |
| Cp,gas | 231.88 | J/mol×K | 624.24 | Joback Calculated Property |
| Cp,gas | 240.11 | J/mol×K | 665.17 | Joback Calculated Property |
| Cp,gas | 247.66 | J/mol×K | 706.11 | Joback Calculated Property |
| Cp,gas | 254.59 | J/mol×K | 747.05 | Joback Calculated Property |
| Cp,gas | 261.00 | J/mol×K | 787.99 | Joback Calculated Property |
Similar Compounds
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Sources
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