- InChI
- InChI=1S/C7H6BrClN2O/c8-4-1-2-6(9)5(3-4)7(12)11-10/h1-3H,10H2,(H,11,12)
- InChI Key
- WWFCYCURWFOZSY-UHFFFAOYSA-N
- Formula
- C7H6BrClN2O
- SMILES
- NNC(=O)c1cc(Br)ccc1Cl
- Molecular Weight1
- 249.49
- CAS
- 131634-71-4
- 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° | 130.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 11.05 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 28.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.42 | kJ/mol | Joback Calculated Property |
| log10WS | -3.67 | Crippen Calculated Property | |
| logPoct/wat | 1.706 | Crippen Calculated Property | |
| McVol | 137.000 | ml/mol | McGowan Calculated Property |
| Pc | 4931.51 | kPa | Joback Calculated Property |
| Tboil | 676.36 | K | Joback Calculated Property |
| Tc | 930.13 | K | Joback Calculated Property |
| Tfus | 495.68 | K | Joback Calculated Property |
| Vc | 0.500 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [288.54; 327.69] | J/mol×K | [676.36; 930.13] | 
|
| Cp,gas | 288.54 | J/mol×K | 676.36 | Joback Calculated Property |
| Cp,gas | 296.67 | J/mol×K | 718.66 | Joback Calculated Property |
| Cp,gas | 304.09 | J/mol×K | 760.95 | Joback Calculated Property |
| Cp,gas | 310.86 | J/mol×K | 803.25 | Joback Calculated Property |
| Cp,gas | 317.01 | J/mol×K | 845.54 | Joback Calculated Property |
| Cp,gas | 322.61 | J/mol×K | 887.84 | Joback Calculated Property |
| Cp,gas | 327.69 | J/mol×K | 930.13 | Joback Calculated Property |
Similar Compounds
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Sources
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