- InChI
- InChI=1S/C11H9NO2S2/c1-14-8-4-2-7(3-5-8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)/b9-6+
- InChI Key
- ORGCJYCWFZQEFX-RMKNXTFCSA-N
- Formula
- C11H9NO2S2
- SMILES
- COc1ccc(C=C2SC(=S)NC2=O)cc1
- Molecular Weight1
- 251.32
- CAS
- 5462-97-5
- 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 | 0.5362 | Relay (1.0) Calculated Property | |
| ΔfG° | 225.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -69.63 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 112.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.66 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.50 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.184 | Crippen Calculated Property | |
| McVol | 172.750 | ml/mol | McGowan Calculated Property |
| Pc | 3834.03 | kPa | Joback Calculated Property |
| Tboil | 639.86 | K | Relay (1.0) Calculated Property |
| Tc | 916.52 | K | Relay (1.0) Calculated Property |
| Tfus | 462.59 | K | Relay (1.0) Calculated Property |
| Vc | 0.571 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [424.77; 482.71] | J/mol×K | [768.59; 1051.91] | 
|
| Cp,gas | 424.77 | J/mol×K | 768.59 | Joback Calculated Property |
| Cp,gas | 437.12 | J/mol×K | 815.81 | Joback Calculated Property |
| Cp,gas | 448.34 | J/mol×K | 863.03 | Joback Calculated Property |
| Cp,gas | 458.48 | J/mol×K | 910.25 | Joback Calculated Property |
| Cp,gas | 467.56 | J/mol×K | 957.47 | Joback Calculated Property |
| Cp,gas | 475.63 | J/mol×K | 1004.69 | Joback Calculated Property |
| Cp,gas | 482.71 | J/mol×K | 1051.91 | Joback Calculated Property |
Similar Compounds
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)
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