- InChI
- InChI=1S/C16H16BBrO3/c1-12-4-2-3-5-16(12)19-10-15-11-20-17(21-15)13-6-8-14(18)9-7-13/h2-9,15H,10-11H2,1H3
- InChI Key
- CEJLYAZDSWFMDA-UHFFFAOYSA-N
- Formula
- C16H16BBrO3
- SMILES
-
Cc1ccccc1OCC1COB(c2ccc(Br)cc2)
O1 - Molecular Weight1
- 347.01
- 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.
- 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 | 0.6344 | Relay (1.0) Calculated Property | |
| ΔfG° | -95.24 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -363.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 105.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.47 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.97 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.947 | Crippen Calculated Property | |
| Pc | 2006.73 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2357.00; 2357.00] |
|
|
| Inp | 2357.00 | NIST | |
| Inp | 2357.00 | NIST | |
| Tboil | 677.61 | K | Relay (1.0) Calculated Property |
| Tc | 908.10 | K | Relay (1.0) Calculated Property |
| Tfus | 335.23 | K | Relay (1.0) Calculated Property |
| Vc | 0.824 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromobenzeneboronate, mephenesin.
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
- NIST Webbook
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