- InChI
- InChI=1S/C9H9NO3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2
- InChI Key
- PMBFWZPQKKUBSU-UHFFFAOYSA-N
- Formula
- C9H10NO3
- SMILES
- O=C(CC[N+](=O)[O-])c1ccccc1
- Molecular Weight1
- 180.18
- CAS
- 62847-52-3
- Other Names
-
- 3-nitro-1-phenylpropan-1-one
- 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).
- 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° | 43.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -115.90 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.24 | kJ/mol | Joback Calculated Property |
| log10WS | -2.63 | Crippen Calculated Property | |
| logPoct/wat | 1.536 | Crippen Calculated Property | |
| McVol | 132.900 | ml/mol | McGowan Calculated Property |
| Pc | 3560.02 | kPa | Joback Calculated Property |
| Tboil | 637.71 | K | Joback Calculated Property |
| Tc | 883.10 | K | Joback Calculated Property |
| Tfus | 411.15 | K | Joback Calculated Property |
| Vc | 0.519 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [324.39; 382.27] | J/mol×K | [637.71; 883.10] | 
|
| Cp,gas | 324.39 | J/mol×K | 637.71 | Joback Calculated Property |
| Cp,gas | 336.26 | J/mol×K | 678.61 | Joback Calculated Property |
| Cp,gas | 347.17 | J/mol×K | 719.51 | Joback Calculated Property |
| Cp,gas | 357.17 | J/mol×K | 760.40 | Joback Calculated Property |
| Cp,gas | 366.32 | J/mol×K | 801.30 | Joback Calculated Property |
| Cp,gas | 374.66 | J/mol×K | 842.20 | Joback Calculated Property |
| Cp,gas | 382.27 | J/mol×K | 883.10 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Propan-1-one, 3-nitro-1-phenyl-.
Sources
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