- InChI
- InChI=1S/C10H11NO3/c1-2-3-10(12)8-4-6-9(7-5-8)11(13)14/h4-7H,2-3H2,1H3
- InChI Key
- YKLQCIOTHMYXQG-UHFFFAOYSA-N
- Formula
- C10H11NO3
- SMILES
- CCCC(=O)c1ccc([N+](=O)[O-])cc1
- Molecular Weight1
- 193.20
- CAS
- 3769-94-6
- 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 |
|---|---|---|---|
| ΔfG° | 42.73 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -148.01 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 28.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.13 | kJ/mol | Joback Calculated Property |
| IE | 9.90 ± 0.20 | eV | NIST |
| log10WS | -3.62 | Crippen Calculated Property | |
| logPoct/wat | 2.578 | Crippen Calculated Property | |
| McVol | 146.990 | ml/mol | McGowan Calculated Property |
| Pc | 3131.49 | kPa | Joback Calculated Property |
| Tboil | 665.57 | K | Joback Calculated Property |
| Tc | 906.59 | K | Joback Calculated Property |
| Tfus | 434.94 | K | Joback Calculated Property |
| Vc | 0.576 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [371.38; 432.61] | J/mol×K | [665.57; 906.59] | 
|
| Cp,gas | 371.38 | J/mol×K | 665.57 | Joback Calculated Property |
| Cp,gas | 383.78 | J/mol×K | 705.74 | Joback Calculated Property |
| Cp,gas | 395.25 | J/mol×K | 745.91 | Joback Calculated Property |
| Cp,gas | 405.82 | J/mol×K | 786.08 | Joback Calculated Property |
| Cp,gas | 415.53 | J/mol×K | 826.25 | Joback Calculated Property |
| Cp,gas | 424.45 | J/mol×K | 866.42 | Joback Calculated Property |
| Cp,gas | 432.61 | J/mol×K | 906.59 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-(4-Nitrophenyl)-1-butanone.
Sources
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