- InChI
- InChI=1S/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3
- InChI Key
- SUGXZLKUDLDTKX-UHFFFAOYSA-N
- Formula
- C8H7NO3
- SMILES
- CC(=O)c1ccccc1[N+](=O)[O-]
- Molecular Weight1
- 165.15
- CAS
- 577-59-3
- Other Names
-
- Acetophenone, 2'-nitro-
- o-Nitroacetophenone
- 2'-Nitroacetophenone
- 2-Nitroacetophenone
- 1-(2-Nitrophenyl)ethanone
- Methyl 2-nitrophenyl ketone
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- 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 |
|---|---|---|---|
| EA | 1.40 ± 0.10 | eV | NIST |
| ΔfG° | 25.89 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -106.73 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 23.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.68 | kJ/mol | Joback Calculated Property |
| log10WS | -2.78 | Crippen Calculated Property | |
| logPoct/wat | 1.797 | Crippen Calculated Property | |
| McVol | 118.810 | ml/mol | McGowan Calculated Property |
| Pc | 3930.78 | kPa | Joback Calculated Property |
| Inp | [1361.30; 1456.50] |
|
|
| Inp | 1361.30 | NIST | |
| Inp | 1456.50 | NIST | |
| Tboil | 619.81 | K | Joback Calculated Property |
| Tc | 871.76 | K | Joback Calculated Property |
| Tfus | 412.40 | K | Joback Calculated Property |
| Vc | 0.464 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [276.23; 328.68] | J/mol×K | [619.81; 871.76] |
|
| Cp,gas | 276.23 | J/mol×K | 619.81 | Joback Calculated Property |
| Cp,gas | 287.00 | J/mol×K | 661.80 | Joback Calculated Property |
| Cp,gas | 296.90 | J/mol×K | 703.79 | Joback Calculated Property |
| Cp,gas | 305.97 | J/mol×K | 745.79 | Joback Calculated Property |
| Cp,gas | 314.27 | J/mol×K | 787.78 | Joback Calculated Property |
| Cp,gas | 321.82 | J/mol×K | 829.77 | Joback Calculated Property |
| Cp,gas | 328.68 | J/mol×K | 871.76 | Joback Calculated Property |
| ΔvapH | 103.60 | kJ/mol | 313.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 432.20 | K | 2.10 | NIST |
Similar Compounds
Find more compounds similar to Ethanone, 1-(2-nitrophenyl)-.
Sources
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