- InChI
- InChI=1S/C12H21NO3/c1-2-3-11(15)16-8-9-4-6-13-7-5-10(14)12(9)13/h9-10,12,14H,2-8H2,1H3/t9-,10-,12?/m0/s1
- InChI Key
- XHOXLWVKPKHLFN-HVFQMFNGSA-N
- Formula
- C12H21NO3
- SMILES
- CCCC(=O)OCC1CCN2CCC(O)C12
- Molecular Weight1
- 227.30
- 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 | 0.6860 | Relay (... Calculated Property | |
| ΔfG° | -234.90 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -599.76 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 97.53 | kJ/mol | Relay (... Calculated Property |
| IE | 7.89 | eV | Relay (... Calculated Property |
| log10WS | -0.76 | Relay (... Calculated Property | |
| logPoct/wat | 0.785 | Crippen Calculated Property | |
| McVol | 181.510 | ml/mol | McGowan Calculated Property |
| Pc | 2058.62 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [1703.00; 1703.00] |
|
|
| Inp | 1703.00 | NIST | |
| Inp | 1703.00 | NIST | |
| Tboil | 579.57 | K | Relay (... Calculated Property |
| Tc | 801.49 | K | Relay (... Calculated Property |
| Tfus | 396.15 | K | Relay (... Calculated Property |
| Vc | 0.665 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Ipanguline D1.
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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