- InChI
- InChI=1S/C20H33NO7/c1-6-12(2)18(23)28-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(5,25)13(3)27-14(4)22/h12-13,15-17,25H,6-11H2,1-5H3/t12?,13-,15-,16-,17?,20+/m0/s1
- InChI Key
- QSDVUZIHMDWHEK-UULZSWRBSA-N
- Formula
- C20H33NO7
- SMILES
-
CCC(C)C(=O)OC1CCN2CCC(COC(=O)C
(C)(O)C(C)OC(C)=O)C12 - Molecular Weight1
- 399.48
- 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 | 0.9572 | Relay (... Calculated Property | |
| ΔfG° | -648.87 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1414.71 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 115.75 | kJ/mol | Relay (... Calculated Property |
| IE | 8.04 | eV | Relay (... Calculated Property |
| log10WS | -1.18 | Relay (... Calculated Property | |
| logPoct/wat | 1.284 | Crippen Calculated Property | |
| McVol | 309.110 | ml/mol | McGowan Calculated Property |
| Pc | 1111.91 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2391.00; 2391.00] |
|
|
| Inp | 2391.00 | NIST | |
| Inp | 2391.00 | NIST | |
| Inp | 2391.00 | NIST | |
| Tboil | 633.36 | K | Relay (... Calculated Property |
| Tc | 885.43 | K | Relay (... Calculated Property |
| Tfus | 368.42 | K | Relay (... Calculated Property |
| Vc | 1.134 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Isoipanguline C2.
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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