- InChI
- InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)
- InChI Key
- KWAYEPXDGHYGRW-UHFFFAOYSA-N
- Formula
- C7H6N2O3
- SMILES
- NC(=O)c1cccc([N+](=O)[O-])c1
- Molecular Weight1
- 166.13
- CAS
- 645-09-0
- Other Names
-
- 3-nitrobenzamide
- Benzamide, m-nitro-
- m-nitrobenzamide
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Tboil : Normal Boiling Point 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 |
|---|---|---|---|
| PAff | 854.20 | kJ/mol | NIST |
| BasG | 823.20 | kJ/mol | NIST |
| ΔfH°gas | -118.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.58 | kJ/mol | Gas phase enthalpies of formation of nitrobenzamides using combustion calorimetry and thermal analysis |
| ΔvapH° | 80.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.28 | eV | NIST |
| log10WS | -2.21 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.694 | Crippen Calculated Property | |
| McVol | 114.700 | ml/mol | McGowan Calculated Property |
| Tboil | 585.70 | K | NIST |
| Tfus | 394.48 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [278.80; 322.89] | J/mol×K | [669.66; 933.30] | 
|
| Cp,gas | 278.80 | J/mol×K | 669.66 | Joback Calculated Property |
| Cp,gas | 288.13 | J/mol×K | 713.60 | Joback Calculated Property |
| Cp,gas | 296.60 | J/mol×K | 757.54 | Joback Calculated Property |
| Cp,gas | 304.27 | J/mol×K | 801.48 | Joback Calculated Property |
| Cp,gas | 311.18 | J/mol×K | 845.42 | Joback Calculated Property |
| Cp,gas | 317.37 | J/mol×K | 889.36 | Joback Calculated Property |
| Cp,gas | 322.89 | J/mol×K | 933.30 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzamide, 3-nitro-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Gas phase enthalpies of formation of nitrobenzamides using combustion calorimetry and thermal analysis
- Estimation of sublimation enthalpies of aromatic amides at 298.15 K from the values of fusion enthalpies
- Joback Method
- McGowan Method
- NIST Webbook
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