- InChI
- InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H
- InChI Key
- CMWKITSNTDAEDT-UHFFFAOYSA-N
- Formula
- C7H5NO3
- SMILES
- O=Cc1ccccc1[N+](=O)[O-]
- Molecular Weight1
- 151.12
- CAS
- 552-89-6
- Other Names
-
- Benzaldehyde, o-nitro-
- o-Nitrobenzaldehyde
- 2-Nitrobenzaldehyde
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (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).
- ΔfH°solid : Solid phase 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.5208 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -3331.00 | kJ/mol | NIST |
| EA | 1.56 ± 0.10 | eV | NIST |
| ΔfG° | 46.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -49.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -139.00 | kJ/mol | NIST |
| ΔfusH° | 21.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.84 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.12 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.407 | Crippen Calculated Property | |
| McVol | 104.720 | ml/mol | McGowan Calculated Property |
| Pc | 4516.42 | kPa | Joback Calculated Property |
| Inp | [1271.00; 1277.00] |
|
|
| Inp | 1271.00 | NIST | |
| Inp | 1277.00 | NIST | |
| Tboil | 535.49 | K | Relay (1.0) Calculated Property |
| Tc | 816.52 | K | Relay (1.0) Calculated Property |
| Tfus | [312.65; 316.00] | K |
|
| Tfus | 312.65 ± 1.50 | K | NIST |
| Tfus | 316.00 ± 2.00 | K | NIST |
| Vc | 0.369 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [232.64; 278.45] | J/mol×K | [591.72; 843.45] |
|
| Cp,gas | 232.64 | J/mol×K | 591.72 | Joback Calculated Property |
| Cp,gas | 242.09 | J/mol×K | 633.68 | Joback Calculated Property |
| Cp,gas | 250.75 | J/mol×K | 675.63 | Joback Calculated Property |
| Cp,gas | 258.68 | J/mol×K | 717.59 | Joback Calculated Property |
| Cp,gas | 265.91 | J/mol×K | 759.54 | Joback Calculated Property |
| Cp,gas | 272.49 | J/mol×K | 801.50 | Joback Calculated Property |
| Cp,gas | 278.45 | J/mol×K | 843.45 | Joback Calculated Property |
| ΔvapH | [58.70; 59.50] | kJ/mol | [453.00; 468.50] |
|
| ΔvapH | 59.50 | kJ/mol | 453.00 | NIST |
| ΔvapH | 58.70 | kJ/mol | 468.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 426.20 | K | 3.10 | NIST |
Similar Compounds
Find more compounds similar to Benzaldehyde, 2-nitro-.
Sources
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