![2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate](/cid/108-102-8/2-4-3-2-chlorophenothiazin-10-yl-propyl-piperazin-1-yl-ethyl-acetate.png "2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate")
- InChI
- InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3
- InChI Key
- AIUHRQHVWSUTGJ-UHFFFAOYSA-N
- Formula
- C23H28ClN3O2S
- SMILES
-
CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc
3ccc(Cl)cc32)CC1 - Molecular Weight1
- 446.02
- 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).
- 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 | 0.8991 | Relay (1.0) Calculated Property | |
| ΔfG° | 208.66 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -217.48 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 147.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.40 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.70 | Aq. Solubility Prediction | |
| logPoct/wat | 4.513 | Crippen Calculated Property | |
| McVol | 331.660 | ml/mol | McGowan Calculated Property |
| Pc | 1160.30 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 783.64 | K | Relay (1.0) Calculated Property |
| Tc | 1042.91 | K | Relay (1.0) Calculated Property |
| Tfus | 374.59 | K | Relay (1.0) Calculated Property |
| Vc | 1.184 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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
- Aqueous Solubility Prediction Method
- McGowan Method
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