- InChI
- InChI=1S/C21H27BO4/c1-6-7-13-11-16-18(19-17(13)20(23)26-22(5)25-19)14-10-12(2)8-9-15(14)21(3,4)24-16/h10-11,14-15H,6-9H2,1-5H3
- InChI Key
- SXKJWZVZFXKYKO-UHFFFAOYSA-N
- Formula
- C21H27BO4
- SMILES
-
CCCc1cc2c(c3c1C(=O)OB(C)O3)C1C
=C(C)CCC1C(C)(C)O2 - Molecular Weight1
- 354.25
- 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 | 0.7486 | Relay (1.0) Calculated Property | |
| ΔfG° | -306.25 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -739.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 108.36 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.98 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.57 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.917 | Crippen Calculated Property | |
| Pc | 940.99 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2533.00; 2533.00] |
|
|
| Inp | 2533.00 | NIST | |
| Inp | 2533.00 | NIST | |
| Tboil | 690.00 | K | Relay (1.0) Calculated Property |
| Tc | 948.44 | K | Relay (1.0) Calculated Property |
| Tfus | 399.73 | K | Relay (1.0) Calculated Property |
| Vc | 1.034 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to propyl-«delta»1-tetrahydrocannabinolic acid, methyl-boronate.
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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