- InChI
- InChI=1S/C8H4F6S/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H
- InChI Key
- KCAQWPZIMLLEAF-UHFFFAOYSA-N
- Formula
- C8H4F6S
- SMILES
- FC(F)(F)c1cc(S)cc(C(F)(F)F)c1
- Molecular Weight1
- 246.17
- CAS
- 130783-02-7
- 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 | 0.4143 | Relay (1.0) Calculated Property | |
| ΔfG° | -1024.16 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1200.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.12 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.60 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.013 | Crippen Calculated Property | |
| McVol | 126.790 | ml/mol | McGowan Calculated Property |
| Pc | 2912.39 | kPa | Joback Calculated Property |
| Tboil | 450.41 | K | Relay (1.0) Calculated Property |
| Tc | 674.85 | K | Relay (1.0) Calculated Property |
| Tfus | 377.06 | K | Relay (1.0) Calculated Property |
| Vc | 0.462 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [277.98; 331.59] | J/mol×K | [471.10; 666.67] | 
|
| Cp,gas | 277.98 | J/mol×K | 471.10 | Joback Calculated Property |
| Cp,gas | 288.90 | J/mol×K | 503.69 | Joback Calculated Property |
| Cp,gas | 298.96 | J/mol×K | 536.29 | Joback Calculated Property |
| Cp,gas | 308.21 | J/mol×K | 568.88 | Joback Calculated Property |
| Cp,gas | 316.70 | J/mol×K | 601.48 | Joback Calculated Property |
| Cp,gas | 324.48 | J/mol×K | 634.07 | Joback Calculated Property |
| Cp,gas | 331.59 | J/mol×K | 666.67 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3,5-Bis(trifluoromethyl)thiophenol.
Sources
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