- InChI
- InChI=1S/C23H39NO7/c1-7-14(3)20(25)30-16(5)23(6,28)22(27)29-13-17-9-11-24-12-10-18(19(17)24)31-21(26)15(4)8-2/h14-19,28H,7-13H2,1-6H3/t14?,15?,16-,17+,18+,19?,23-/m1/s1
- InChI Key
- AOEBMANFIFKVRE-RVVCJYLJSA-N
- Formula
- C23H39NO7
- SMILES
-
CCC(C)C(=O)OC1CCN2CCC(COC(=O)C
(C)(O)C(C)OC(=O)C(C)CC)C12 - Molecular Weight1
- 441.56
- 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 | 1.0275 | Relay (1.0) Calculated Property | |
| ΔfG° | -637.86 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1482.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 120.41 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.18 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.310 | Crippen Calculated Property | |
| McVol | 351.380 | ml/mol | McGowan Calculated Property |
| Pc | 866.86 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2606.00; 2606.00] |
|
|
| Inp | 2606.00 | NIST | |
| Inp | 2606.00 | NIST | |
| Inp | 2606.00 | NIST | |
| Tboil | 646.99 | K | Relay (1.0) Calculated Property |
| Tc | 911.64 | K | Relay (1.0) Calculated Property |
| Tfus | 365.33 | K | Relay (1.0) Calculated Property |
| Vc | 1.291 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Ipanguline C4.
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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