- InChI
- InChI=1S/C22H23NO6/c1-13(24)29-19-5-4-14-8-18(25)16-10-21-20(27-12-28-21)9-15(16)6-7-23(2)11-17(14)22(19)26-3/h4-5,9-10H,6-8,11-12H2,1-3H3
- InChI Key
- DLNOAWXITCAHCZ-UHFFFAOYSA-N
- Formula
- C22H23NO6
- SMILES
-
COc1c(OC(C)=O)ccc2c1CN(C)CCc1c
c3c(cc1C(=O)C2)OCO3 - Molecular Weight1
- 397.42
- 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 | 0.9334 | Relay (... Calculated Property | |
| ΔfG° | -304.56 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -708.51 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 131.31 | kJ/mol | Relay (... Calculated Property |
| IE | 7.45 | eV | Relay (... Calculated Property |
| log10WS | -3.63 | Relay (... Calculated Property | |
| logPoct/wat | 2.762 | Crippen Calculated Property | |
| McVol | 288.200 | ml/mol | McGowan Calculated Property |
| Pc | 1160.09 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [3070.00; 3070.00] |
|
|
| Inp | 3070.00 | NIST | |
| Inp | 3070.00 | NIST | |
| Tboil | 759.49 | K | Relay (... Calculated Property |
| Tc | 1048.99 | K | Relay (... Calculated Property |
| Tfus | 440.12 | K | Relay (... Calculated Property |
| Vc | 1.057 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Protopine-M (demethylene-methyl-) isomer-2, AC.
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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