- InChI
- InChI=1S/C22H25ClN2O2S/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)28-22)5-3-12-25(27)13-9-24(10-14-25)11-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-
- InChI Key
- DTWMRTICXHHUHB-DVZOWYKESA-N
- Formula
- C22H25ClN2O2S
- SMILES
-
[O-][N+]1(CCC=C2c3ccccc3Sc3ccc
(Cl)cc32)CCN(CCO)CC1 - Molecular Weight1
- 416.96
- 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 | 0.8860 | Relay (1.0) Calculated Property | |
| ΔfG° | 262.80 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -10.40 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 161.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.71 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.21 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.249 | Crippen Calculated Property | |
| McVol | 307.590 | ml/mol | McGowan Calculated Property |
| Pc | 1295.66 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2409.00 | NIST | |
| Tboil | 784.58 | K | Relay (1.0) Calculated Property |
| Tc | 1065.74 | K | Relay (1.0) Calculated Property |
| Tfus | 499.33 | K | Relay (1.0) Calculated Property |
| Vc | 1.039 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Clopenthixol M (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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