- InChI
- InChI=1S/C12H19NO2S/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-8H,5,13H2,1-4H3
- InChI Key
- COBYBOVXXDQRAU-UHFFFAOYSA-N
- Formula
- C12H19NO2S
- SMILES
- COc1cc(SC)c(OC)cc1CC(C)N
- Molecular Weight1
- 241.35
- CAS
- 69519-59-1
- 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).
- 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 | 0.6634 | Relay (... Calculated Property | |
| ΔfG° | 20.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -289.63 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 27.89 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.10 | kJ/mol | Relay (... Calculated Property |
| IE | 7.64 ± 0.06 | eV | NIST |
| log10WS | -2.51 | Relay (... Calculated Property | |
| logPoct/wat | 2.315 | Crippen Calculated Property | |
| McVol | 194.250 | ml/mol | McGowan Calculated Property |
| Pc | 2412.37 | kPa | Joback Calculated Property |
| Tboil | 598.20 | K | Relay (... Calculated Property |
| Tc | 790.64 | K | Relay (... Calculated Property |
| Tfus | 372.48 | K | Relay (... Calculated Property |
| Vc | 0.679 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [518.01; 594.39] | J/mol×K | [701.29; 928.12] | 
|
| Cp,gas | 518.01 | J/mol×K | 701.29 | Joback Calculated Property |
| Cp,gas | 533.23 | J/mol×K | 739.10 | Joback Calculated Property |
| Cp,gas | 547.47 | J/mol×K | 776.90 | Joback Calculated Property |
| Cp,gas | 560.73 | J/mol×K | 814.71 | Joback Calculated Property |
| Cp,gas | 572.97 | J/mol×K | 852.51 | Joback Calculated Property |
| Cp,gas | 584.20 | J/mol×K | 890.32 | Joback Calculated Property |
| Cp,gas | 594.39 | J/mol×K | 928.12 | Joback Calculated Property |
Similar Compounds
Sources
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