- InChI
- InChI=1S/C7H6BrNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
- InChI Key
- XFZFJQHXWJIBQV-UHFFFAOYSA-N
- Formula
- C7H6BrNO2
- SMILES
- Cc1ccc([N+](=O)[O-])cc1Br
- Molecular Weight1
- 216.03
- CAS
- 7745-93-9
- Other Names
-
- 1-Bromo-2-methyl-5-nitrobenzene
- 2-Bromo-4-nitrotoluene
- Toluene, 2-bromo-4-nitro-
- ω : Acentric Factor.
- 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).
- 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 | 0.5080 | Relay (1.0) Calculated Property | |
| ΔfG° | 151.08 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 47.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.53 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.66 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.666 | Crippen Calculated Property | |
| McVol | 120.650 | ml/mol | McGowan Calculated Property |
| Pc | 4397.41 | kPa | Joback Calculated Property |
| Tboil | 539.74 | K | Relay (1.0) Calculated Property |
| Tc | 794.10 | K | Relay (1.0) Calculated Property |
| Tfus | 363.62 | K | Relay (1.0) Calculated Property |
| Vc | 0.413 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [249.82; 296.77] | J/mol×K | [614.20; 879.26] | 
|
| Cp,gas | 249.82 | J/mol×K | 614.20 | Joback Calculated Property |
| Cp,gas | 259.45 | J/mol×K | 658.38 | Joback Calculated Property |
| Cp,gas | 268.29 | J/mol×K | 702.55 | Joback Calculated Property |
| Cp,gas | 276.39 | J/mol×K | 746.73 | Joback Calculated Property |
| Cp,gas | 283.80 | J/mol×K | 790.91 | Joback Calculated Property |
| Cp,gas | 290.58 | J/mol×K | 835.09 | Joback Calculated Property |
| Cp,gas | 296.77 | J/mol×K | 879.26 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 423.70 | K | 2.70 | NIST |
Similar Compounds
Find more compounds similar to Benzene, 2-bromo-1-methyl-4-nitro-.
Sources
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