- InChI
- InChI=1S/C9H12O2S/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6H,1-3H3
- InChI Key
- VDHGQPCJOZRMTC-UHFFFAOYSA-N
- Formula
- C9H12O2S
- SMILES
- COc1ccc(OC)c(SC)c1
- Molecular Weight1
- 184.25
- CAS
- 2570-42-5
- 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).
- I : 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 | 0.5062 | Relay (1.0) Calculated Property | |
| ΔfG° | -58.83 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -213.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.72 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.95 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.426 | Crippen Calculated Property | |
| McVol | 142.000 | ml/mol | McGowan Calculated Property |
| Pc | 3093.29 | kPa | Joback Calculated Property |
| I | 2334.00 | NIST | |
| Tboil | 550.00 | K | Relay (1.0) Calculated Property |
| Tc | 741.94 | K | Relay (1.0) Calculated Property |
| Tfus | 322.38 | K | Relay (1.0) Calculated Property |
| Vc | 0.508 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [311.54; 380.87] | J/mol×K | [555.58; 782.79] | 
|
| Cp,gas | 311.54 | J/mol×K | 555.58 | Joback Calculated Property |
| Cp,gas | 324.72 | J/mol×K | 593.45 | Joback Calculated Property |
| Cp,gas | 337.29 | J/mol×K | 631.32 | Joback Calculated Property |
| Cp,gas | 349.20 | J/mol×K | 669.18 | Joback Calculated Property |
| Cp,gas | 360.45 | J/mol×K | 707.05 | Joback Calculated Property |
| Cp,gas | 371.02 | J/mol×K | 744.92 | Joback Calculated Property |
| Cp,gas | 380.87 | J/mol×K | 782.79 | Joback Calculated Property |
Similar Compounds
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Sources
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