- InChI
- InChI=1S/C18H31NO6/c1-5-11(2)16(21)25-14-7-9-19-8-6-13(15(14)19)10-24-17(22)18(4,23)12(3)20/h11-15,20,23H,5-10H2,1-4H3/t11?,12-,13+,14+,15?,18-/m1/s1
- InChI Key
- GOUCUXKGKNFFFZ-FCQBRQFGSA-N
- Formula
- C18H31NO6
- SMILES
-
CCC(C)C(=O)OC1CCN2CCC(COC(=O)C
(C)(O)C(C)O)C12 - Molecular Weight1
- 357.44
- 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 | 0.9817 | Relay (... Calculated Property | |
| ΔfG° | -544.00 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1203.93 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 119.62 | kJ/mol | Relay (... Calculated Property |
| IE | 8.22 | eV | Relay (... Calculated Property |
| log10WS | -0.85 | Relay (... Calculated Property | |
| logPoct/wat | 0.714 | Crippen Calculated Property | |
| McVol | 279.360 | ml/mol | McGowan Calculated Property |
| Pc | 1340.84 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2311.00; 2311.00] |
|
|
| Inp | 2311.00 | NIST | |
| Inp | 2311.00 | NIST | |
| Inp | 2311.00 | NIST | |
| Tboil | 625.25 | K | Relay (... Calculated Property |
| Tc | 897.99 | K | Relay (... Calculated Property |
| Tfus | 376.97 | K | Relay (... Calculated Property |
| Vc | 1.032 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Ipanguline C1.
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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