- InChI
- InChI=1S/C17H27NO7/c1-10(24-11(2)19)17(4,25-12(3)20)16(22)23-9-13-5-7-18-8-6-14(21)15(13)18/h10,13-15,21H,5-9H2,1-4H3/t10?,13-,14-,15?,17?/m0/s1
- InChI Key
- ZFNBQBCMFVRFDH-BQGRYJDESA-N
- Formula
- C17H27NO7
- SMILES
-
CC(=O)OC(C)C(C)(OC(C)=O)C(=O)O
CC1CCN2CCC(O)C12 - Molecular Weight1
- 357.40
- 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 | 0.8461 | Relay (... Calculated Property | |
| ΔfG° | -663.35 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1327.66 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 118.65 | kJ/mol | Relay (... Calculated Property |
| IE | 7.86 | eV | Relay (... Calculated Property |
| log10WS | -0.66 | Relay (... Calculated Property | |
| logPoct/wat | 0.258 | Crippen Calculated Property | |
| McVol | 266.840 | ml/mol | McGowan Calculated Property |
| Pc | 1363.54 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 2246.00 | NIST | |
| Tboil | 628.33 | K | Relay (... Calculated Property |
| Tc | 867.71 | K | Relay (... Calculated Property |
| Tfus | 416.16 | K | Relay (... Calculated Property |
| Vc | 0.980 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Isoipanguline D9.
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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