- InChI
- InChI=1S/C13H9NO3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H
- InChI Key
- MFYLRNKOXORIPK-UHFFFAOYSA-N
- Formula
- C13H9NO3
- SMILES
-
O=C(c1ccccc1)c1cccc([N+](=O)[O
-])c1 - Molecular Weight1
- 227.22
- CAS
- 2243-80-3
- Other Names
-
- m-Nitrobenzophenone
- Methanone, (3-nitrophenyl)(phenyl)-
- 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).
- 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 | 1.28 ± 0.09 | eV | NIST |
| ΔfG° | 180.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 26.60 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 30.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.08 | kJ/mol | Joback Calculated Property |
| IE | 9.80 ± 0.10 | eV | NIST |
| log10WS | -4.08 | Crippen Calculated Property | |
| logPoct/wat | 2.826 | Crippen Calculated Property | |
| McVol | 165.500 | ml/mol | McGowan Calculated Property |
| Pc | 3287.81 | kPa | Joback Calculated Property |
| Tboil | 760.89 | K | Joback Calculated Property |
| Tc | 1033.69 | K | Joback Calculated Property |
| Tfus | 495.17 | K | Joback Calculated Property |
| Vc | 0.635 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [433.87; 490.24] | J/mol×K | [760.89; 1033.69] | 
|
| Cp,gas | 433.87 | J/mol×K | 760.89 | Joback Calculated Property |
| Cp,gas | 446.05 | J/mol×K | 806.36 | Joback Calculated Property |
| Cp,gas | 456.98 | J/mol×K | 851.82 | Joback Calculated Property |
| Cp,gas | 466.76 | J/mol×K | 897.29 | Joback Calculated Property |
| Cp,gas | 475.50 | J/mol×K | 942.75 | Joback Calculated Property |
| Cp,gas | 483.29 | J/mol×K | 988.22 | Joback Calculated Property |
| Cp,gas | 490.24 | J/mol×K | 1033.69 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 507.20 | K | 2.40 | NIST |
Similar Compounds
Find more compounds similar to 3-Nitrobenzophenone.
Sources
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