- InChI
- InChI=1S/C8H7NO3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2
- InChI Key
- JTWHVBNYYWFXSI-UHFFFAOYSA-N
- Formula
- C8H7NO3
- SMILES
- O=C(C[N+](=O)[O-])c1ccccc1
- Molecular Weight1
- 165.15
- Other Names
-
- Ethanone, 2-nitro-1-phenyl-
- Acetophenone, 2-nitro-
- «omega»-Nitroacetophenone
- 2-Nitro-1-phenylethanone
- 2-Nitroacetophenone
- Nitromethyl phenyl ketone
- NSC 4509
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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 | 0.5006 | Relay (1.0) Calculated Property | |
| ΔfG° | 35.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -99.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.03 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.50 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.07 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.146 | Crippen Calculated Property | |
| McVol | 118.810 | ml/mol | McGowan Calculated Property |
| Pc | 4005.77 | kPa | Joback Calculated Property |
| Tboil | 539.58 | K | Relay (1.0) Calculated Property |
| Tc | 795.46 | K | Relay (1.0) Calculated Property |
| Tfus | 320.51 | K | Relay (1.0) Calculated Property |
| Vc | 0.413 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [146.03; 348.78] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -2.54390e+01 | |||
| Coefficient B | 7.56260e-01 | |||
| Coefficient C | -5.02300e-04 | |||
| Coefficient D | 1.20260e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 146.03 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 184.57 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 218.21 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 247.35 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 272.36 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 293.62 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 311.51 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 326.41 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 338.71 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 348.78 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to BENZOYLNITROMETHANE.
Sources
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