- InChI
- InChI=1S/C10H12BrNO/c1-2-7-12-10(13)8-5-3-4-6-9(8)11/h3-6H,2,7H2,1H3,(H,12,13)
- InChI Key
- XNIZYPMLUVRLJS-UHFFFAOYSA-N
- Formula
- C10H12BrNO
- SMILES
- CCCN=C(O)c1ccccc1Br
- Molecular Weight1
- 242.11
- 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 | -78.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.30 | kJ/mol | Joback Calculated Property |
| log10WS | -3.36 | Crippen Calculated Property | |
| logPoct/wat | 3.164 | Crippen Calculated Property | |
| McVol | 157.050 | ml/mol | McGowan Calculated Property |
| Pc | 3082.99 | kPa | Joback Calculated Property |
| Inp | [1808.00; 1808.00] |
|
|
| Inp | 1808.00 | NIST | |
| Inp | 1808.00 | NIST | |
| Tboil | 694.76 | K | Joback Calculated Property |
| Tc | 917.81 | K | Joback Calculated Property |
Similar Compounds
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Sources
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