- InChI
- InChI=1S/C12H16BrNO/c1-9(2)6-7-14-12(15)10-4-3-5-11(13)8-10/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)
- InChI Key
- IKJZQBZKPJUEJA-UHFFFAOYSA-N
- Formula
- C12H16BrNO
- SMILES
- CC(C)CCN=C(O)c1cccc(Br)c1
- Molecular Weight1
- 270.17
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.7534 | Relay (1.0) Calculated Property | |
| ΔfG° | 56.40 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -203.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 101.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.800 | Crippen Calculated Property | |
| McVol | 185.230 | ml/mol | McGowan Calculated Property |
| Pc | 2537.93 | kPa | Joback Calculated Property |
| Inp | 2016.00 | NIST | |
| Tboil | 613.54 | K | Relay (1.0) Calculated Property |
| Tc | 826.16 | K | Relay (1.0) Calculated Property |
| Tfus | 350.16 | K | Relay (1.0) Calculated Property |
| Vc | 0.632 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Benzamide, 3-bromo-N-(3-methylbutyl)-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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