- InChI
- InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3/b20-6+
- InChI Key
- OXAUOBQMCDIVPQ-CGOBSMCZSA-N
- Formula
- C24H27ClN2O2S
- SMILES
-
CC(=O)OCCN1CCN(CCC=C2c3ccccc3S
c3ccc(Cl)cc32)CC1 - Molecular Weight1
- 443.00
- 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 | 0.8233 | Relay (1.0) Calculated Property | |
| ΔfG° | 186.56 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -176.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 146.77 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.07 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.807 | Crippen Calculated Property | |
| McVol | 331.470 | ml/mol | McGowan Calculated Property |
| Pc | 1078.48 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [3462.00; 3462.00] |
|
|
| Inp | 3462.00 | NIST | |
| Inp | 3462.00 | NIST | |
| Tboil | 787.64 | K | Relay (1.0) Calculated Property |
| Tc | 1035.92 | K | Relay (1.0) Calculated Property |
| Tfus | 400.96 | K | Relay (1.0) Calculated Property |
| Vc | 1.166 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Clopenthixol, 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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