- InChI
- InChI=1S/C13H23NO5/c1-8(15)13(2,18)12(17)19-7-9-3-5-14-6-4-10(16)11(9)14/h8-11,15-16,18H,3-7H2,1-2H3/t8-,9-,10-,11?,13+/m0/s1
- InChI Key
- GWTMMYYKPSYPDW-UPEKLYLESA-N
- Formula
- C13H23NO5
- SMILES
-
CC(O)C(C)(O)C(=O)OCC1CCN2CCC(O
)C12 - Molecular Weight1
- 273.33
- 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 | 0.9029 | Relay (... Calculated Property | |
| ΔfG° | -454.31 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -922.12 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 121.82 | kJ/mol | Relay (... Calculated Property |
| IE | 8.07 | eV | Relay (... Calculated Property |
| log10WS | 0.03 | Relay (... Calculated Property | |
| logPoct/wat | -0.883 | Crippen Calculated Property | |
| McVol | 207.340 | ml/mol | McGowan Calculated Property |
| Pc | 1927.54 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2022.00; 2022.00] |
|
|
| Inp | 2022.00 | NIST | |
| Inp | 2022.00 | NIST | |
| Tboil | 611.11 | K | Relay (... Calculated Property |
| Tc | 891.26 | K | Relay (... Calculated Property |
| Tfus | 419.74 | K | Relay (... Calculated Property |
| Vc | 0.777 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Isoipanguline D3.
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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