- InChI
- InChI=1S/C21H35BO6/c1-3-4-7-10-17-13-14-20(28-22(2)27-17)18(19(24)15-16-23)11-8-5-6-9-12-21(25)26/h5,8,13-14,16-20,24H,3-4,6-7,9-12,15H2,1-2H3,(H,25,26)/b8-5-/t17-,18-,19-,20-/m1/s1
- InChI Key
- KMJMMFNKWSHPBV-UYURBRBMSA-N
- Formula
- C21H35BO6
- SMILES
-
CCCCCC1C=CC(C(CC=CCCCC(=O)O)C(
O)CC=O)OB(C)O1 - Molecular Weight1
- 394.31
- 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 | 1.0721 | Relay (... Calculated Property | |
| ΔfG° | -438.46 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1293.89 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 145.68 | kJ/mol | Relay (... Calculated Property |
| IE | 8.92 | eV | Relay (... Calculated Property |
| log10WS | -2.80 | Relay (... Calculated Property | |
| logPoct/wat | 3.792 | Crippen Calculated Property | |
| Pc | 1046.72 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2670.00; 2670.00] |
|
|
| Inp | 2670.00 | NIST | |
| Inp | 2670.00 | NIST | |
| Tboil | 690.34 | K | Relay (... Calculated Property |
| Tc | 899.21 | K | Relay (... Calculated Property |
| Tfus | 385.40 | K | Relay (... Calculated Property |
| Vc | 1.120 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Thromboxane B2, 9,12-methaneboronate-TMS.
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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