- InChI
- InChI=1S/C15H23NO5/c1-9(2)14(18)15(19)20-8-11-4-6-16-7-5-12(13(11)16)21-10(3)17/h4,9,12-14,18H,5-8H2,1-3H3/t12-,13?,14?/m0/s1
- InChI Key
- OTEHYFUSZSWPPU-HSBZDZAISA-N
- Formula
- C15H23NO5
- SMILES
-
CC(=O)OC1CCN2CC=C(COC(=O)C(O)C
(C)C)C12 - Molecular Weight1
- 297.35
- 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 | 0.7794 | Relay (1.0) Calculated Property | |
| ΔfG° | -400.40 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -885.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 104.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.19 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.28 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.493 | Crippen Calculated Property | |
| McVol | 226.920 | ml/mol | McGowan Calculated Property |
| Pc | 1633.10 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2024.00 | NIST | |
| Tboil | 582.18 | K | Relay (1.0) Calculated Property |
| Tc | 828.69 | K | Relay (1.0) Calculated Property |
| Tfus | 394.94 | K | Relay (1.0) Calculated Property |
| Vc | 0.821 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 7-acetyl-9-(2-hydroxy-3-methylbutyryl) retronecine.
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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