- InChI
- InChI=1S/C8H6BrNO3/c1-5(11)7-3-2-6(10(12)13)4-8(7)9/h2-4H,1H3
- InChI Key
- GDJSHDDCLWALGA-UHFFFAOYSA-N
- Formula
- C8H6BrNO3
- SMILES
- CC(=O)c1ccc([N+](=O)[O-])cc1Br
- Molecular Weight1
- 244.04
- CAS
- 90004-93-6
- 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).
- 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° | 30.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -91.87 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 27.98 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.77 | kJ/mol | Joback Calculated Property |
| log10WS | -3.95 | Crippen Calculated Property | |
| logPoct/wat | 2.560 | Crippen Calculated Property | |
| McVol | 136.310 | ml/mol | McGowan Calculated Property |
| Pc | 4211.09 | kPa | Joback Calculated Property |
| Tboil | 690.95 | K | Joback Calculated Property |
| Tc | 955.36 | K | Joback Calculated Property |
| Tfus | 484.72 | K | Joback Calculated Property |
| Vc | 0.525 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [302.68; 346.60] | J/mol×K | [690.95; 955.36] | 
|
| Cp,gas | 302.68 | J/mol×K | 690.95 | Joback Calculated Property |
| Cp,gas | 311.86 | J/mol×K | 735.02 | Joback Calculated Property |
| Cp,gas | 320.21 | J/mol×K | 779.09 | Joback Calculated Property |
| Cp,gas | 327.81 | J/mol×K | 823.16 | Joback Calculated Property |
| Cp,gas | 334.71 | J/mol×K | 867.23 | Joback Calculated Property |
| Cp,gas | 340.96 | J/mol×K | 911.30 | Joback Calculated Property |
| Cp,gas | 346.60 | J/mol×K | 955.36 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Acetophenone, 2'-bromo-4'-nitro-.
Sources
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