- InChI
- InChI=1S/C22H35NO8/c1-7-13(2)20(26)30-18-9-11-23-10-8-17(19(18)23)12-28-21(27)22(6,31-16(5)25)14(3)29-15(4)24/h13-14,17-19H,7-12H2,1-6H3/t13?,14-,17+,18+,19?,22-/m1/s1
- InChI Key
- ZADUDDBUDFODBU-KIRVMEOHSA-N
- Formula
- C22H35NO8
- SMILES
-
CCC(C)C(=O)OC1CCN2CCC(COC(=O)C
(C)(OC(C)=O)C(C)OC(C)=O)C12 - Molecular Weight1
- 441.52
- 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 | 0.9039 | Relay (... Calculated Property | |
| ΔfG° | -741.53 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1584.73 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 115.14 | kJ/mol | Relay (... Calculated Property |
| IE | 7.90 | eV | Relay (... Calculated Property |
| log10WS | -1.82 | Relay (... Calculated Property | |
| logPoct/wat | 1.855 | Crippen Calculated Property | |
| McVol | 338.860 | ml/mol | McGowan Calculated Property |
| Pc | 953.69 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2506.00; 2506.00] |
|
|
| Inp | 2506.00 | NIST | |
| Inp | 2506.00 | NIST | |
| Inp | 2506.00 | NIST | |
| Tboil | 640.19 | K | Relay (... Calculated Property |
| Tc | 880.80 | K | Relay (... Calculated Property |
| Tfus | 369.17 | K | Relay (... Calculated Property |
| Vc | 1.235 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Ipanguline C3.
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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