- InChI
- InChI=1S/C8H8BrNO/c1-10-8(11)6-3-2-4-7(9)5-6/h2-5H,1H3,(H,10,11)
- InChI Key
- YBNPCJSZMYHDDR-UHFFFAOYSA-N
- Formula
- C8H8BrNO
- SMILES
- CN=C(O)c1cccc(Br)c1
- Molecular Weight1
- 214.06
- ΔfH°gas : Enthalpy of formation 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -36.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.85 | kJ/mol | Joback Calculated Property |
| log10WS | -2.52 | Crippen Calculated Property | |
| logPoct/wat | 2.384 | Crippen Calculated Property | |
| McVol | 128.870 | ml/mol | McGowan Calculated Property |
| Pc | 3862.67 | kPa | Joback Calculated Property |
| Inp | [1722.00; 1722.00] |
|
|
| Inp | 1722.00 | NIST | |
| Inp | 1722.00 | NIST | |
| Tboil | 649.00 | K | Joback Calculated Property |
| Tc | 880.53 | K | Joback Calculated Property |
Similar Compounds
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Sources
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