- InChI
- InChI=1S/C18H29NO6/c1-5-11(2)16(21)24-12(3)18(4,23)17(22)25-14-7-9-19-8-6-13(10-20)15(14)19/h5,12-15,20,23H,6-10H2,1-4H3/b11-5+/t12?,13-,14-,15?,18?/m0/s1
- InChI Key
- XHRLKHKWQGYBDW-LXQJWIEQSA-N
- Formula
- C18H29NO6
- SMILES
-
CC=C(C)C(=O)OC(C)C(C)(O)C(=O)O
C1CCN2CCC(CO)C12 - Molecular Weight1
- 355.43
- 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 | 0.9414 | Relay (... Calculated Property | |
| ΔfG° | -493.88 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1091.68 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 124.75 | kJ/mol | Relay (... Calculated Property |
| IE | 8.03 | eV | Relay (... Calculated Property |
| log10WS | -1.05 | Relay (... Calculated Property | |
| logPoct/wat | 0.634 | Crippen Calculated Property | |
| McVol | 275.060 | ml/mol | McGowan Calculated Property |
| Pc | 1236.56 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2358.00; 2358.00] |
|
|
| Inp | 2358.00 | NIST | |
| Inp | 2358.00 | NIST | |
| Inp | 2358.00 | NIST | |
| Tboil | 636.12 | K | Relay (... Calculated Property |
| Tc | 920.98 | K | Relay (... Calculated Property |
| Tfus | 402.13 | K | Relay (... Calculated Property |
| Vc | 0.989 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Ipanguline D13.
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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