- InChI
- InChI=1S/C20H23NO2/c1-21(2,23)13-5-8-20-18-7-4-3-6-15(18)9-10-16-14-17(22)11-12-19(16)20/h3-4,6-8,11-12,14,22H,5,9-10,13H2,1-2H3/b20-8-
- InChI Key
- BAGNQXUZEMNEPB-ZBKNUEDVSA-N
- Formula
- C20H23NO2
- SMILES
-
C[N+](C)([O-])CCC=C1c2ccccc2CC
c2cc(O)ccc21 - Molecular Weight1
- 309.40
- Other Names
-
- Amitriptyline N-oxide M(HO)
- 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 | 0.7785 | Relay (... Calculated Property | |
| ΔfG° | 203.91 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -94.53 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 132.96 | kJ/mol | Relay (... Calculated Property |
| IE | 7.46 | eV | Relay (... Calculated Property |
| log10WS | -4.25 | Relay (... Calculated Property | |
| logPoct/wat | 3.887 | Crippen Calculated Property | |
| McVol | 251.700 | ml/mol | McGowan Calculated Property |
| Pc | 1906.15 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 2000.00 | NIST | |
| Tboil | 707.15 | K | Relay (... Calculated Property |
| Tc | 990.42 | K | Relay (... Calculated Property |
| Tfus | 579.31 | K | Relay (... Calculated Property |
| Vc | 0.867 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Amitriptyline M (HO-N-oxide).
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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