- InChI
- InChI=1S/C9H7F3O2S/c1-15-7-4-2-6(3-5-7)14-8(13)9(10,11)12/h2-5H,1H3
- InChI Key
- JESYZQRXGKWXAQ-UHFFFAOYSA-N
- Formula
- C9H7F3O2S
- SMILES
- CSc1ccc(OC(=O)C(F)(F)F)cc1
- Molecular Weight1
- 236.21
- Other Names
-
- 4-(methylthio)phenol
- 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).
- 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 |
|---|---|---|---|
| ω | 0.4487 | Relay (1.0) Calculated Property | |
| ΔfG° | -654.71 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -878.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.50 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.87 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.876 | Crippen Calculated Property | |
| McVol | 143.010 | ml/mol | McGowan Calculated Property |
| Pc | 3022.28 | kPa | Joback Calculated Property |
| Inp | [1230.00; 1230.00] |
|
|
| Inp | 1230.00 | NIST | |
| Inp | 1230.00 | NIST | |
| Tboil | 495.50 | K | Relay (1.0) Calculated Property |
| Tc | 660.00 | K | Relay (1.0) Calculated Property |
| Tfus | 301.57 | K | Relay (1.0) Calculated Property |
| Vc | 0.489 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [331.93; 388.07] | J/mol×K | [576.63; 793.57] |
|
| Cp,gas | 331.93 | J/mol×K | 576.63 | Joback Calculated Property |
| Cp,gas | 343.21 | J/mol×K | 612.79 | Joback Calculated Property |
| Cp,gas | 353.69 | J/mol×K | 648.94 | Joback Calculated Property |
| Cp,gas | 363.39 | J/mol×K | 685.10 | Joback Calculated Property |
| Cp,gas | 372.34 | J/mol×K | 721.26 | Joback Calculated Property |
| Cp,gas | 380.55 | J/mol×K | 757.41 | Joback Calculated Property |
| Cp,gas | 388.07 | J/mol×K | 793.57 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-(Methylmercapto)phenol, trifluoroacetate.
Sources
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