- InChI
- InChI=1S/C12H14O3S/c1-9(15-10(2)13)12(14)8-16-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
- InChI Key
- ATXBBUJVWLXBJK-UHFFFAOYSA-N
- Formula
- C12H14O3S
- SMILES
- CC(=O)OC(C)C(=O)CSc1ccccc1
- Molecular Weight1
- 238.30
- CAS
- 67175-41-1
- 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 | 0.5005 | Relay (1.0) Calculated Property | |
| ΔfG° | -169.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -459.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.87 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.19 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.78 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.299 | Crippen Calculated Property | |
| McVol | 181.540 | ml/mol | McGowan Calculated Property |
| Pc | 2755.56 | kPa | Joback Calculated Property |
| Tboil | 577.43 | K | Relay (1.0) Calculated Property |
| Tc | 775.74 | K | Relay (1.0) Calculated Property |
| Tfus | 352.45 | K | Relay (1.0) Calculated Property |
| Vc | 0.626 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [464.72; 531.03] | J/mol×K | [699.14; 932.53] | 
|
| Cp,gas | 464.72 | J/mol×K | 699.14 | Joback Calculated Property |
| Cp,gas | 478.35 | J/mol×K | 738.04 | Joback Calculated Property |
| Cp,gas | 490.93 | J/mol×K | 776.94 | Joback Calculated Property |
| Cp,gas | 502.47 | J/mol×K | 815.83 | Joback Calculated Property |
| Cp,gas | 512.98 | J/mol×K | 854.73 | Joback Calculated Property |
| Cp,gas | 522.50 | J/mol×K | 893.63 | Joback Calculated Property |
| Cp,gas | 531.03 | J/mol×K | 932.53 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-Phenylthio-3-acetoxy-2-butanone.
Sources
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