- InChI
- InChI=1S/C39H76BNO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-37(36-43-40(3)44-38)41-39(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32,34,37-38H,4-31,33,35-36H2,1-3H3,(H,41,42)/b34-32+/t37-,38?/m1/s1
- InChI Key
- CUJRGZJAVRCMRA-AOVPEFBKSA-N
- Formula
- C39H76BNO3
- SMILES
-
CCCCCCCCCCCCCCCC=CC1OB(C)OCC1N
C(=O)CCCCCCCCCCCCCCCCC - Molecular Weight1
- 617.84
- 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 | 1.5425 | Relay (... Calculated Property | |
| ΔfG° | 14.72 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1292.54 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 186.04 | kJ/mol | Relay (... Calculated Property |
| IE | 9.94 | eV | Relay (... Calculated Property |
| log10WS | -10.93 | Relay (... Calculated Property | |
| logPoct/wat | 12.304 | Crippen Calculated Property | |
| Pc | -696.05 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 4309.00 | NIST | |
| Tboil | 749.52 | K | Relay (... Calculated Property |
| Tc | 970.54 | K | Relay (... Calculated Property |
| Tfus | 356.33 | K | Relay (... Calculated Property |
| Vc | 2.184 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Ceramide 20:1/18:0 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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