- InChI
- InChI=1S/C21H34BrNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-21(24)19-15-14-16-20(22)18-19/h14-16,18H,2-13,17H2,1H3,(H,23,24)
- InChI Key
- NTXFVQBNSHPVDW-UHFFFAOYSA-N
- Formula
- C21H34BrNO
- SMILES
-
CCCCCCCCCCCCCCN=C(O)c1cccc(Br)
c1 - Molecular Weight1
- 396.40
- 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 | -305.18 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.79 | kJ/mol | Joback Calculated Property |
| log10WS | -7.96 | Crippen Calculated Property | |
| logPoct/wat | 7.455 | Crippen Calculated Property | |
| McVol | 312.040 | ml/mol | McGowan Calculated Property |
| Pc | 1225.12 | kPa | Joback Calculated Property |
| Inp | [3020.00; 3020.00] |
|
|
| Inp | 3020.00 | NIST | |
| Inp | 3020.00 | NIST | |
| Tboil | 946.44 | K | Joback Calculated Property |
| Tc | 1160.62 | K | Joback Calculated Property |
Similar Compounds
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Sources
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