- InChI
- InChI=1S/C14H21NO6/c1-8(16)13(18)14(19)20-7-10-3-5-15-6-4-11(12(10)15)21-9(2)17/h3,8,11-13,16,18H,4-7H2,1-2H3/t8?,11-,12?,13?/m0/s1
- InChI Key
- NSVBJEHUKQDBMA-UASQIEKGSA-N
- Formula
- C14H21NO6
- SMILES
-
CC(=O)OC1CCN2CC=C(COC(=O)C(O)C
(C)O)C12 - Molecular Weight1
- 299.32
- 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 | 0.8795 | Relay (1.0) Calculated Property | |
| ΔfG° | -517.16 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1011.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 114.72 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.22 | eV | Relay (1.0) Calculated Property |
| log10WS | 0.36 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.783 | Crippen Calculated Property | |
| McVol | 218.700 | ml/mol | McGowan Calculated Property |
| Pc | 1759.29 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2092.00; 2092.00] |
|
|
| Inp | 2092.00 | NIST | |
| Inp | 2092.00 | NIST | |
| Tboil | 602.32 | K | Relay (1.0) Calculated Property |
| Tc | 857.86 | K | Relay (1.0) Calculated Property |
| Tfus | 399.28 | K | Relay (1.0) Calculated Property |
| Vc | 0.798 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 7-acetyl-9-(2,3-dihydroxybutyryl) 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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