- InChI
- InChI=1S/C41H80BNO3/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-41(44)43-39-38-45-42(3)46-40(39)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h34,36,39-40H,4-33,35,37-38H2,1-3H3,(H,43,44)/b36-34+/t39-,40?/m1/s1
- InChI Key
- GDYCEAVEIVJOEU-BDQMXXAMSA-N
- Formula
- C41H80BNO3
- SMILES
-
CCCCCCCCCCCCCC=CC1OB(C)OCC1NC(
=O)CCCCCCCCCCCCCCCCCCCCC - Molecular Weight1
- 645.89
- 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 | 1.6127 | Relay (1.0) Calculated Property | |
| ΔfG° | 30.76 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1334.26 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 193.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.01 | eV | Relay (1.0) Calculated Property |
| log10WS | -11.49 | Relay (1.0) Calculated Property | |
| logPoct/wat | 13.084 | Crippen Calculated Property | |
| Inp | 4506.00 | NIST | |
| Tboil | 761.91 | K | Relay (1.0) Calculated Property |
| Tc | 981.24 | K | Relay (1.0) Calculated Property |
| Tfus | 358.77 | K | Relay (1.0) Calculated Property |
| Vc | 2.293 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Ceramide 18:1/22:0 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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