- InChI
- InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
- InChI Key
- LQNUZADURLCDLV-RALIUCGRSA-N
- Formula
- C6D5NO2
- SMILES
- O=[N+]([O-])c1ccccc1
- Molecular Weight1
- 128.14
- CAS
- 4165-60-0
- Other Names
-
- Benzene-D5-, nitro-
- [2H5]Benzene, nitro-
- nitro(2H5)benzene
- 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).
- 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).
- Inp : Non-polar retention indices.
- 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 | [1.00; 1.00] | eV |
|
| EA | 1.00 ± 0.10 | eV | NIST |
| EA | 1.00 ± 0.02 | eV | NIST |
| ΔfG° | 147.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 58.60 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 16.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.82 | kJ/mol | Joback Calculated Property |
| log10WS | -2.12 | Crippen Calculated Property | |
| logPoct/wat | 1.595 | Crippen Calculated Property | |
| McVol | 89.060 | ml/mol | McGowan Calculated Property |
| Pc | 4749.69 | kPa | Joback Calculated Property |
| Inp | [179.50; 179.50] |
|
|
| Inp | 179.50 | NIST | |
| Inp | 179.50 | NIST | |
| Tboil | 515.20 | K | Joback Calculated Property |
| Tc | 769.26 | K | Joback Calculated Property |
| Tfus | 327.41 | K | Joback Calculated Property |
| Vc | 0.345 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [180.20; 230.26] | J/mol×K | [515.20; 769.26] |
|
| Cp,gas | 180.20 | J/mol×K | 515.20 | Joback Calculated Property |
| Cp,gas | 190.50 | J/mol×K | 557.54 | Joback Calculated Property |
| Cp,gas | 199.95 | J/mol×K | 599.89 | Joback Calculated Property |
| Cp,gas | 208.60 | J/mol×K | 642.23 | Joback Calculated Property |
| Cp,gas | 216.51 | J/mol×K | 684.57 | Joback Calculated Property |
| Cp,gas | 223.71 | J/mol×K | 726.92 | Joback Calculated Property |
| Cp,gas | 230.26 | J/mol×K | 769.26 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Nitrobenzene-D5.
Sources
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