- InChI
- InChI=1S/C16H16BBrO4/c1-19-15-4-2-3-5-16(15)20-10-14-11-21-17(22-14)12-6-8-13(18)9-7-12/h2-9,14H,10-11H2,1H3
- InChI Key
- NNNJUMHAOJUKIP-UHFFFAOYSA-N
- Formula
- C16H16BBrO4
- SMILES
-
COc1ccccc1OCC1COB(c2ccc(Br)cc2
)O1 - Molecular Weight1
- 363.01
- 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 | 0.6933 | Relay (1.0) Calculated Property | |
| ΔfG° | -190.87 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -465.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 111.21 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.35 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.58 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.647 | Crippen Calculated Property | |
| Pc | 1847.66 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2455.00; 2455.00] |
|
|
| Inp | 2455.00 | NIST | |
| Inp | 2455.00 | NIST | |
| Tboil | 691.04 | K | Relay (1.0) Calculated Property |
| Tc | 918.57 | K | Relay (1.0) Calculated Property |
| Tfus | 354.78 | K | Relay (1.0) Calculated Property |
| Vc | 0.847 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromobenzeneboronate, guaifenesin.
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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