- InChI
- InChI=1S/C7H6BrNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
- InChI Key
- LNWXALCHPJANMJ-UHFFFAOYSA-N
- Formula
- C7H6BrNO2
- SMILES
- O=[N+]([O-])c1cccc(CBr)c1
- Molecular Weight1
- 216.03
- CAS
- 3958-57-4
- Other Names
-
- m-(Bromomethyl)nitrobenzene
- «alpha»-Bromo-m-nitrotoluene
- m-Nitrobenzyl bromide
- 3-Nitrobenzyl bromide
- m-Nitro-«alpha»-bromotoluene
- Toluene, «alpha»-bromo-m-nitro-
- «alpha»-bromo-3-nitrotoluene
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 160.71 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 52.82 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.18 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.14 | kJ/mol | Joback Calculated Property |
| log10WS | -3.43 | Crippen Calculated Property | |
| logPoct/wat | 2.490 | Crippen Calculated Property | |
| McVol | 120.650 | ml/mol | McGowan Calculated Property |
| Pc | 4486.22 | kPa | Joback Calculated Property |
| Tboil | 609.22 | K | Joback Calculated Property |
| Tc | 873.25 | K | Joback Calculated Property |
| Tfus | 411.00 | K | Joback Calculated Property |
| Vc | 0.464 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [251.36; 299.06] | J/mol×K | [609.22; 873.25] | 
|
| Cp,gas | 251.36 | J/mol×K | 609.22 | Joback Calculated Property |
| Cp,gas | 261.26 | J/mol×K | 653.23 | Joback Calculated Property |
| Cp,gas | 270.29 | J/mol×K | 697.23 | Joback Calculated Property |
| Cp,gas | 278.52 | J/mol×K | 741.24 | Joback Calculated Property |
| Cp,gas | 286.01 | J/mol×K | 785.24 | Joback Calculated Property |
| Cp,gas | 292.84 | J/mol×K | 829.25 | Joback Calculated Property |
| Cp,gas | 299.06 | J/mol×K | 873.25 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 426.70 | K | 1.00 | NIST |
Similar Compounds
Find more compounds similar to Benzene, 1-(bromomethyl)-3-nitro-.
Sources
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