- InChI
- InChI=1S/C22H23NO3S/c1-15(24)23(3)12-6-9-20-19-8-5-4-7-17(19)14-27-22-11-10-18(13-21(20)22)26-16(2)25/h4-5,7-11,13H,6,12,14H2,1-3H3/b20-9-
- InChI Key
- KBHVNXXCVAKZIQ-UKWGHVSLSA-N
- Formula
- C22H23NO3S
- SMILES
-
CC(=O)Oc1ccc2c(c1)C(=CCCN(C)C(
C)=O)c1ccccc1CS2 - Molecular Weight1
- 381.49
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 232.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -134.18 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 48.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.87 | kJ/mol | Joback Calculated Property |
| log10WS | -5.86 | Crippen Calculated Property | |
| logPoct/wat | 4.518 | Crippen Calculated Property | |
| McVol | 293.500 | ml/mol | McGowan Calculated Property |
| Pc | 1707.53 | kPa | Joback Calculated Property |
| Inp | 3150.00 | NIST | |
| Tboil | 979.54 | K | Joback Calculated Property |
| Tc | 1222.51 | K | Joback Calculated Property |
| Tfus | 698.65 | K | Joback Calculated Property |
| Vc | 1.087 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [901.08; 973.76] | J/mol×K | [979.54; 1222.51] | 
|
| Cp,gas | 901.08 | J/mol×K | 979.54 | Joback Calculated Property |
| Cp,gas | 914.85 | J/mol×K | 1020.03 | Joback Calculated Property |
| Cp,gas | 927.79 | J/mol×K | 1060.53 | Joback Calculated Property |
| Cp,gas | 940.01 | J/mol×K | 1101.02 | Joback Calculated Property |
| Cp,gas | 951.66 | J/mol×K | 1141.52 | Joback Calculated Property |
| Cp,gas | 962.87 | J/mol×K | 1182.01 | Joback Calculated Property |
| Cp,gas | 973.76 | J/mol×K | 1222.51 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Dosulepin-M (nor-HO-) 2AC.
Sources
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