- InChI
- InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16+,17+,20-/m1/s1
- InChI Key
- MVWPTZQHBOWRTF-GXQBSVLNSA-N
- Formula
- C20H31NO6
- SMILES
-
CC=C(C)C(=O)OC1CCN2CC=C(COC(=O
)C(O)(C(C)C)C(C)O)C12 - Molecular Weight1
- 381.46
- 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 | 0.9614 | Relay (... Calculated Property | |
| ΔfG° | -449.11 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1013.29 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 122.12 | kJ/mol | Relay (... Calculated Property |
| IE | 8.21 | eV | Relay (... Calculated Property |
| log10WS | -1.52 | Relay (... Calculated Property | |
| logPoct/wat | 1.190 | Crippen Calculated Property | |
| McVol | 298.940 | ml/mol | McGowan Calculated Property |
| Pc | 1169.08 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2480.00; 2480.00] |
|
|
| Inp | 2480.00 | NIST | |
| Inp | 2480.00 | NIST | |
| Tboil | 631.32 | K | Relay (... Calculated Property |
| Tc | 911.12 | K | Relay (... Calculated Property |
| Tfus | 404.62 | K | Relay (... Calculated Property |
| Vc | 1.064 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to myoscorpine (7-tigloylintermedine).
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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