- InChI
- InChI=1S/C43H82BNO3/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(46)45-41-40-47-44(3)48-42(41)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h22-23,36,38,41-42H,4-21,24-35,37,39-40H2,1-3H3,(H,45,46)/b23-22-,38-36+/t41-,42?/m1/s1
- InChI Key
- PIVCKBXCLVOLAK-QLEZDTPFSA-N
- Formula
- C43H82BNO3
- SMILES
-
CCCCCCCCCCCCC=CCCCCCCCCCC(=O)N
C1COB(C)OC1C=CCCCCCCCCCCCCC - Molecular Weight1
- 671.93
- 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.
- 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 | 1.6084 | Relay (1.0) Calculated Property | |
| ΔfG° | 90.31 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1336.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 200.69 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.61 | eV | Relay (1.0) Calculated Property |
| log10WS | -11.66 | Relay (1.0) Calculated Property | |
| logPoct/wat | 13.640 | Crippen Calculated Property | |
| Inp | [4688.00; 4688.00] |
|
|
| Inp | 4688.00 | NIST | |
| Inp | 4688.00 | NIST | |
| Tboil | 778.74 | K | Relay (1.0) Calculated Property |
| Tc | 995.17 | K | Relay (1.0) Calculated Property |
| Tfus | 350.29 | K | Relay (1.0) Calculated Property |
| Vc | 2.340 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Ceramide 18:1/24:1 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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