- InChI
- InChI=1S/C21H33BO5/c1-3-4-7-10-16(23)13-14-18-17(11-8-5-6-9-12-21(24)25)19-15-20(18)27-22(2)26-19/h4-5,7-8,13-14,16-20,23H,3,6,9-12,15H2,1-2H3,(H,24,25)/b7-4-,8-5-,14-13+/t16-,17+,18+,19-,20+/m1/s1
- InChI Key
- BICGGUYEAFOXKO-YIWXZHFNSA-N
- Formula
- C21H33BO5
- SMILES
-
CCC=CCC(O)C=CC1C2CC(OB(C)O2)C1
CC=CCCCC(=O)O - Molecular Weight1
- 376.30
- 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 | 0.9508 | Relay (... Calculated Property | |
| ΔfG° | -292.18 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1120.21 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 149.48 | kJ/mol | Relay (... Calculated Property |
| IE | 8.86 | eV | Relay (... Calculated Property |
| log10WS | -2.93 | Relay (... Calculated Property | |
| logPoct/wat | 3.999 | Crippen Calculated Property | |
| Pc | 923.48 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 2590.00 | NIST | |
| Tboil | 670.71 | K | Relay (... Calculated Property |
| Tc | 916.49 | K | Relay (... Calculated Property |
| Tfus | 420.44 | K | Relay (... Calculated Property |
| Vc | 1.060 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Prostaglandine F3A, methaneboronate.
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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