- InChI
- InChI=1S/C26H37NO7/c1-5-17(2)24(29)33-18(3)26(4,31)25(30)32-16-20-11-13-27-14-12-21(23(20)27)34-22(28)15-19-9-7-6-8-10-19/h6-10,17-18,20-21,23,31H,5,11-16H2,1-4H3/t17?,18-,20+,21+,23?,26-/m1/s1
- InChI Key
- WZILNEZKTCHCAY-NATNDXTASA-N
- Formula
- C26H37NO7
- SMILES
-
CCC(C)C(=O)OC(C)C(C)(O)C(=O)OC
C1CCN2CCC(OC(=O)Cc3ccccc3)C12 - Molecular Weight1
- 475.57
- 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 | 1.0727 | Relay (... Calculated Property | |
| ΔfG° | -503.19 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1285.36 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 137.26 | kJ/mol | Relay (... Calculated Property |
| IE | 8.00 | eV | Relay (... Calculated Property |
| log10WS | -2.47 | Relay (... Calculated Property | |
| logPoct/wat | 2.507 | Crippen Calculated Property | |
| McVol | 369.890 | ml/mol | McGowan Calculated Property |
| Pc | 726.13 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2985.00; 2985.00] |
|
|
| Inp | 2985.00 | NIST | |
| Inp | 2985.00 | NIST | |
| Inp | 2985.00 | NIST | |
| Tboil | 709.05 | K | Relay (... Calculated Property |
| Tc | 993.99 | K | Relay (... Calculated Property |
| Tfus | 383.09 | K | Relay (... Calculated Property |
| Vc | 1.345 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Ipanguline A4.
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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