- InChI
- InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3
- InChI Key
- ARKIFHPFTHVKDT-UHFFFAOYSA-N
- Formula
- C8H7NO3
- SMILES
- CC(=O)c1cccc([N+](=O)[O-])c1
- Molecular Weight1
- 165.15
- CAS
- 121-89-1
- Other Names
-
- (3-Nitrophenyl) methyl ketone
- 1-(3-nitrophenyl)ethanone
- 1-Acetyl-3-nitrobenzene
- 3'-nitroacetophenone
- 3-Nitroacetofenon
- 3-Nitroacetophenone
- Methyl 3-nitrophenyl ketone
- NSC 5511
- USAF MA-1
- acetophenone, 3'-nitro-
- m-Acetylnitrobenzene
- m-nitroacetophenone
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (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).
- ΔsubH : Enthalpy of sublimation at a given temperature (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 | 0.5539 | Relay (1.0) Calculated Property | |
| PAff | 826.00 | kJ/mol | NIST |
| BasG | 794.10 | kJ/mol | NIST |
| EA | 1.33 ± 0.10 | eV | NIST |
| ΔfG° | 25.89 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -102.48 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.21 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.89 ± 0.05 | eV | NIST |
| log10WS | -2.19 | Relay (1.0) 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 | [1410.80; 1506.10] |
|
|
| Inp | 1410.80 | NIST | |
| Inp | 1506.10 | NIST | |
| Inp | 1410.80 | NIST | |
| Tboil | 475.20 | K | NIST |
| Tc | 794.44 | K | Relay (1.0) Calculated Property |
| Tfus | 349.68 | K | 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 |
| Vc | 0.424 | m3/kmol | Relay (1.0) 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 |
| ΔsubH | 110.00 | kJ/mol | 318.00 | NIST |
| ΔvapH | 99.10 | kJ/mol | 298.15 | Standard molar enthalpies of formation of 3'- and 4'-nitroacetophenones |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 440.20 | K | 2.40 | NIST |
Similar Compounds
Find more compounds similar to Ethanone, 1-(3-nitrophenyl)-.
Mixtures
- Ethanone, 1-(3-nitrophenyl)- + Methyl Alcohol
- Ethanol + Ethanone, 1-(3-nitrophenyl)-
- 1-Propanol + Ethanone, 1-(3-nitrophenyl)-
- Isopropyl Alcohol + Ethanone, 1-(3-nitrophenyl)-
- Acetone + Ethanone, 1-(3-nitrophenyl)-
- Acetonitrile + Ethanone, 1-(3-nitrophenyl)-
- Ethanone, 1-(3-nitrophenyl)- + Ethyl Acetate
- Toluene + Ethanone, 1-(3-nitrophenyl)-
- Ethanone, 1-(3-nitrophenyl)- + Cyclohexane
- Acetophenone, 4'-nitro- + Ethanone, 1-(3-nitrophenyl)- + Methyl Alcohol
- Acetophenone, 4'-nitro- + 1-Propanol + Ethanone, 1-(3-nitrophenyl)-
Sources
- Cheméo Relay (1.0)
- 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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