- InChI
- InChI=1S/C23H25F3N2OS/c1-16(29)28-13-11-27(12-14-28)10-4-6-18-19-5-2-3-7-21(19)30-22-9-8-17(15-20(18)22)23(24,25)26/h2-3,5,7-9,15,18H,4,6,10-14H2,1H3
- InChI Key
- PVXUUDCTMLHZFO-UHFFFAOYSA-N
- Formula
- C23H25F3N2OS
- SMILES
-
CC(=O)N1CCN(CCCC2c3ccccc3Sc3cc
c(C(F)(F)F)cc32)CC1 - Molecular Weight1
- 434.52
- 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 | 0.7484 | Relay (1.0) Calculated Property | |
| ΔfG° | -213.03 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -675.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 130.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.28 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.92 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.246 | Crippen Calculated Property | |
| McVol | 308.880 | ml/mol | McGowan Calculated Property |
| Pc | 995.77 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [3054.00; 3054.00] |
|
|
| Inp | 3054.00 | NIST | |
| Inp | 3054.00 | NIST | |
| Tboil | 763.97 | K | Relay (1.0) Calculated Property |
| Tc | 1007.09 | K | Relay (1.0) Calculated Property |
| Tfus | 425.46 | K | Relay (1.0) Calculated Property |
| Vc | 1.106 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Flupenthixol M (desalkyl-dihydro-), 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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