- InChI
- InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3
- InChI Key
- YQYGPGKTNQNXMH-UHFFFAOYSA-N
- Formula
- C8H7NO3
- SMILES
- CC(=O)c1ccc([N+](=O)[O-])cc1
- Molecular Weight1
- 165.15
- CAS
- 100-19-6
- Other Names
-
- 1-(4-Nitrophenyl)ethan-1-one
- 1-(4-nitrophenyl)ethanone
- 1-Acetyl-4-nitrobenzene
- 4'-nitroacetophenone
- 4-Acetylnitrobenzene
- 4-Nitroacetophenone
- Ethanone, 1-(4-nitrophenyl)-
- Methyl 4-nitrophenyl ketone
- Methyl-p-nitrophenyl ketone
- NSC 41590
- PNAP
- Paranitroacetophenone
- p-Acetylnitrobenzene
- p-Nitrophenyl methyl ketone
- p-nitroacetophenone
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- 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).
- 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 |
|---|---|---|---|
| PAff | 824.30 | kJ/mol | NIST |
| BasG | 792.50 | kJ/mol | NIST |
| ΔcH°solid | -3933.00 | kJ/mol | NIST |
| EA | [1.41; 1.57] | eV |
|
| EA | 1.57 ± 0.10 | eV | NIST |
| EA | 1.54 ± 0.09 | eV | NIST |
| EA | 1.41 ± 0.09 | 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 |
| IE | [9.98; 10.20] | eV |
|
| IE | 10.07 ± 0.02 | eV | NIST |
| IE | 10.05 | eV | NIST |
| IE | 9.98 | eV | NIST |
| IE | 10.20 ± 0.10 | eV | NIST |
| 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 |
| Tboil | [421.70; 475.20] | K |
|
| Tboil | 475.20 | K | NIST |
| Tboil | 421.70 | K | NIST |
| Tc | 871.76 | K | Joback Calculated Property |
| Tfus | [353.65; 354.15] | K |
|
| Tfus | 354.15 | K | Solubil... |
| Tfus | 353.65 ± 1.50 | K | NIST |
| 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 | 97.00 | kJ/mol | 298.15 | Standar... |
Similar Compounds
Find more compounds similar to Acetophenone, 4'-nitro-.
Mixtures
- Acetophenone, 4'-nitro- + Methyl Alcohol
- Acetophenone, 4'-nitro- + Ethanol
- Acetophenone, 4'-nitro- + 1-Propanol
- Acetophenone, 4'-nitro- + Isopropyl Alcohol
- Acetophenone, 4'-nitro- + Acetone
- Acetophenone, 4'-nitro- + Acetonitrile
- Acetophenone, 4'-nitro- + Ethyl Acetate
- Acetophenone, 4'-nitro- + Toluene
- Acetophenone, 4'-nitro- + Cyclohexane
- Acetophenone, 4'-nitro- + Ethanone, 1-(3-nitrophenyl)- + Methyl Alcohol
- Acetophenone, 4'-nitro- + 1-Propanol + Ethanone, 1-(3-nitrophenyl)-
Sources
- Crippen Method
- Crippen Method
- Standard molar enthalpies of formation of 3'- and 4'-nitroacetophenones
- Research and comparison of solid-liquid phase equilibrium and ternary phase diagrams of 1-(3-nitrophenyl)ethanone + 1-(4-nitrophenyl)ethanone in different solvents
- Solubility Measurement and Modeling of 1-(3-nitrophenyl)Ethanone and 1-(4-nitrophenyl)Ethenone in Nine Pure Organic Solvents from T = (278.15 to 318.15) K and Mixing Properties of Solutions
- Joback Method
- McGowan Method
- NIST Webbook
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