- InChI
- InChI=1S/C20H27NO5/c1-11(2)7-13-10-21-6-5-14-15(16(21)9-17(13)23)8-18(26-12(3)22)20(25-4)19(14)24/h8,11,13,16,24H,5-7,9-10H2,1-4H3
- InChI Key
- KEWYAANPLZTFIO-UHFFFAOYSA-N
- Formula
- C20H27NO5
- SMILES
-
COc1c(OC(C)=O)cc2c(c1O)CCN1CC(
CC(C)C)C(=O)CC21 - Molecular Weight1
- 361.43
- 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 | 0.9127 | Relay (1.0) Calculated Property | |
| ΔfG° | -311.10 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -782.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 127.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.53 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.48 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.860 | Crippen Calculated Property | |
| McVol | 277.910 | ml/mol | McGowan Calculated Property |
| Pc | 1448.91 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2584.00; 2584.00] |
|
|
| Inp | 2584.00 | NIST | |
| Inp | 2584.00 | NIST | |
| Tboil | 671.75 | K | Relay (1.0) Calculated Property |
| Tc | 963.46 | K | Relay (1.0) Calculated Property |
| Tfus | 440.31 | K | Relay (1.0) Calculated Property |
| Vc | 0.990 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Tetrabenazine M (desmethyl-HO-), monoacetylated.
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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