- InChI
- InChI=1S/C21H23NO2S/c1-15(23)24-17-10-11-21-20(13-17)19(9-6-12-22(2)3)18-8-5-4-7-16(18)14-25-21/h4-5,7-11,13H,6,12,14H2,1-3H3/b19-9-
- InChI Key
- BTXYPYZNXYDAPP-OCKHKDLRSA-N
- Formula
- C21H23NO2S
- SMILES
-
CC(=O)Oc1ccc2c(c1)C(=CCCN(C)C)
c1ccccc1CS2 - Molecular Weight1
- 353.48
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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 | 0.7353 | Relay (1.0) Calculated Property | |
| ΔfG° | 352.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -146.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 120.21 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.47 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.72 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.601 | Crippen Calculated Property | |
| McVol | 277.840 | ml/mol | McGowan Calculated Property |
| Pc | 1755.07 | kPa | Joback Calculated Property |
| Inp | [2690.00; 2690.00] |
|
|
| Inp | 2690.00 | NIST | |
| Inp | 2690.00 | NIST | |
| Tboil | 728.17 | K | Relay (1.0) Calculated Property |
| Tc | 971.82 | K | Relay (1.0) Calculated Property |
| Tfus | 435.46 | K | Relay (1.0) Calculated Property |
| Vc | 0.969 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [832.26; 911.22] | J/mol×K | [902.79; 1142.29] |
|
| Cp,gas | 832.26 | J/mol×K | 902.79 | Joback Calculated Property |
| Cp,gas | 847.43 | J/mol×K | 942.71 | Joback Calculated Property |
| Cp,gas | 861.63 | J/mol×K | 982.62 | Joback Calculated Property |
| Cp,gas | 874.99 | J/mol×K | 1022.54 | Joback Calculated Property |
| Cp,gas | 887.62 | J/mol×K | 1062.46 | Joback Calculated Property |
| Cp,gas | 899.65 | J/mol×K | 1102.37 | Joback Calculated Property |
| Cp,gas | 911.22 | J/mol×K | 1142.29 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Dosulepin-M (HO-) isomer-2 AC.
Sources
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