- InChI
- InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
- InChI Key
- PHTUQLWOUWZIMZ-GZTJUZNOSA-N
- Formula
- C19H21NS
- SMILES
- CN(C)CCC=C1c2ccccc2CSc2ccccc21
- Molecular Weight1
- 295.44
- CAS
- 113-53-1
- Other Names
-
- 1-Propanamine, 3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethyl-
- Dosulepin
- Dibenzo[b,e]thiepin, 1-propanamine deriv.
- Dibenzo[b,e]thiepin-«DELTA»11(6H),«gamma»-propylamine, N,N-dimethyl-
- Dosulepine
- IZ 914
- Prothiaden
- Prothiadene
- Propylamine, N,N-dimethyl-3-(dibenzo(b,e)thiepin-«DELTA»(11(6H),«gamma»)-
- 3-Dibenzo(b,e)thiepin-11(6H)-ylidene-N,N-dimethyl-1-propamine
- 11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenzo(b,e)thiepin
- N,N-Dimethyldibenzo(b,e)thiepin-«DELTA»11(6H,«gamma»-propylamine
- Prothiaden spofa
- 3-Dibenzo[b,e]thiepin-11(6H)-ylidine-N,N-dimethyl-propanamine
- Dothep
- 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° | 579.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 296.59 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 36.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.63 | kJ/mol | Joback Calculated Property |
| log10WS | -5.36 | Crippen Calculated Property | |
| logPoct/wat | 4.676 | Crippen Calculated Property | |
| McVol | 242.220 | ml/mol | McGowan Calculated Property |
| Pc | 2018.13 | kPa | Joback Calculated Property |
| Inp | [2364.00; 2460.50] |
|
|
| Inp | 2385.00 | NIST | |
| Inp | Outlier 2460.50 | NIST | |
| Inp | 2364.00 | NIST | |
| Inp | 2380.00 | NIST | |
| Inp | 2380.00 | NIST | |
| Inp | 2385.00 | NIST | |
| Inp | 2380.00 | NIST | |
| Inp | 2364.00 | NIST | |
| Tboil | 775.76 | K | Joback Calculated Property |
| Tc | 1020.33 | K | Joback Calculated Property |
| Tfus | 530.23 | K | Joback Calculated Property |
| Vc | 0.888 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [677.66; 766.24] | J/mol×K | [775.76; 1020.33] |
|
| Cp,gas | 677.66 | J/mol×K | 775.76 | Joback Calculated Property |
| Cp,gas | 694.86 | J/mol×K | 816.52 | Joback Calculated Property |
| Cp,gas | 710.87 | J/mol×K | 857.28 | Joback Calculated Property |
| Cp,gas | 725.85 | J/mol×K | 898.04 | Joback Calculated Property |
| Cp,gas | 739.97 | J/mol×K | 938.80 | Joback Calculated Property |
| Cp,gas | 753.38 | J/mol×K | 979.57 | Joback Calculated Property |
| Cp,gas | 766.24 | J/mol×K | 1020.33 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Dothiepin.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.