- InChI
- InChI=1S/C12H16BrNO/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)
- InChI Key
- RCKFKZXUGXJCQK-UHFFFAOYSA-N
- Formula
- C12H16BrNO
- SMILES
- CCCCCN=C(O)c1ccccc1Br
- Molecular Weight1
- 270.17
- 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 | -119.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.75 | kJ/mol | Joback Calculated Property |
| log10WS | -4.20 | Crippen Calculated Property | |
| logPoct/wat | 3.944 | Crippen Calculated Property | |
| McVol | 185.230 | ml/mol | McGowan Calculated Property |
| Pc | 2517.59 | kPa | Joback Calculated Property |
| Inp | [2017.00; 2017.00] |
|
|
| Inp | 2017.00 | NIST | |
| Inp | 2017.00 | NIST | |
| Tboil | 740.52 | K | Joback Calculated Property |
| Tc | 956.69 | K | Joback Calculated Property |
Similar Compounds
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Sources
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