- InChI
- InChI=1S/C20H32N2O3/c1-13(2)8-20(24)25-16-6-7-21-11-14-9-15(18(21)10-16)12-22-17(14)4-3-5-19(22)23/h13-18H,3-12H2,1-2H3/t14?,15?,16-,17?,18?/m0/s1
- InChI Key
- VFLZLHQEIKPJCQ-HNICDYJYSA-N
- Formula
- C20H32N2O3
- SMILES
-
CC(C)CC(=O)OC1CCN2CC3CC(CN4C(=
O)CCCC34)C2C1 - Molecular Weight1
- 348.48
- 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 | 0.7077 | Relay (... Calculated Property | |
| ΔfG° | -67.81 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -702.00 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 115.57 | kJ/mol | Relay (... Calculated Property |
| IE | 7.52 | eV | Relay (... Calculated Property |
| log10WS | -2.39 | Relay (... Calculated Property | |
| logPoct/wat | 2.439 | Crippen Calculated Property | |
| McVol | 278.190 | ml/mol | McGowan Calculated Property |
| Pc | 694.30 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2680.00; 2714.00] |
|
|
| Inp | 2714.00 | NIST | |
| Inp | 2680.00 | NIST | |
| Inp | 2714.00 | NIST | |
| Tboil | 676.21 | K | Relay (... Calculated Property |
| Tc | 960.98 | K | Relay (... Calculated Property |
| Tfus | 423.88 | K | Relay (... Calculated Property |
| Vc | 1.033 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 13«alpha»-Isovaleroyloxylupanine.
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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