- InChI
- InChI=1S/C20H27NO7/c1-12(22)20(2,26)19(25)27-11-13-7-9-21-10-8-16(17(13)21)28-18(24)14-5-3-4-6-15(14)23/h3-6,12-13,16-17,22-23,26H,7-11H2,1-2H3/t12-,13+,16+,17?,20-/m1/s1
- InChI Key
- HQNBAGWQDKKAMY-TZLBMGJLSA-N
- Formula
- C20H27NO7
- SMILES
-
CC(O)C(C)(O)C(=O)OCC1CCN2CCC(O
C(=O)c3ccccc3O)C12 - Molecular Weight1
- 393.43
- 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.
- McVol : McGowan's characteristic volume (ml/mol).
- 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 | 1.1200 | Relay (... Calculated Property | |
| ΔfG° | -553.39 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1153.76 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 140.75 | kJ/mol | Relay (... Calculated Property |
| IE | 7.86 | eV | Relay (... Calculated Property |
| log10WS | -1.35 | Relay (... Calculated Property | |
| logPoct/wat | 0.687 | Crippen Calculated Property | |
| McVol | 289.650 | ml/mol | McGowan Calculated Property |
| Pc | 1696.52 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2772.00; 2772.00] |
|
|
| Inp | 2772.00 | NIST | |
| Inp | 2772.00 | NIST | |
| Tboil | 678.42 | K | Relay (... Calculated Property |
| Tc | 1017.44 | K | Relay (... Calculated Property |
| Tfus | 388.93 | K | Relay (... Calculated Property |
| Vc | 1.054 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Ipanguline B1.
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
- McGowan Method
- NIST Webbook
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