- InChI
- InChI=1S/C16H14F2O2S/c1-10(15-13(17)4-3-5-14(15)18)20-16(19)11-6-8-12(21-2)9-7-11/h3-10H,1-2H3
- InChI Key
- NJXVPUSXNDCSHK-UHFFFAOYSA-N
- Formula
- C16H14F2O2S
- SMILES
-
CSc1ccc(C(=O)OC(C)c2c(F)cccc2F
)cc1 - Molecular Weight1
- 308.34
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -313.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -535.35 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 33.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.70 | kJ/mol | Joback Calculated Property |
| log10WS | -5.61 | Crippen Calculated Property | |
| logPoct/wat | 4.605 | Crippen Calculated Property | |
| McVol | 216.110 | ml/mol | McGowan Calculated Property |
| Pc | 2151.31 | kPa | Joback Calculated Property |
| Inp | 2272.00 | NIST | |
| Tboil | 776.95 | K | Joback Calculated Property |
| Tc | 1011.18 | K | Joback Calculated Property |
| Tfus | 453.22 | K | Joback Calculated Property |
| Vc | 0.824 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [585.33; 649.55] | J/mol×K | [776.95; 1011.18] | 
|
| Cp,gas | 585.33 | J/mol×K | 776.95 | Joback Calculated Property |
| Cp,gas | 598.93 | J/mol×K | 815.99 | Joback Calculated Property |
| Cp,gas | 611.33 | J/mol×K | 855.03 | Joback Calculated Property |
| Cp,gas | 622.56 | J/mol×K | 894.06 | Joback Calculated Property |
| Cp,gas | 632.66 | J/mol×K | 933.10 | Joback Calculated Property |
| Cp,gas | 641.65 | J/mol×K | 972.14 | Joback Calculated Property |
| Cp,gas | 649.55 | J/mol×K | 1011.18 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-(Methylthio)benzoic acid, 2,6-difluoro-«alpha»-methylbenzyl ester.
Sources
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