- InChI
- InChI=1S/C11H5F7O3S/c12-9(13,10(14,15)11(16,17)18)8(21)22-6-3-1-2-5(4-6)7(19)20/h1-4H,(H,19,20)
- InChI Key
- NERQSFXREBYQNJ-UHFFFAOYSA-N
- Formula
- C11H5F7O3S
- SMILES
-
O=C(O)c1cccc(SC(=O)C(F)(F)C(F)
(F)C(F)(F)F)c1 - Molecular Weight1
- 350.21
- 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° | -1572.17 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1779.85 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 28.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.40 | kJ/mol | Joback Calculated Property |
| log10WS | -4.60 | Crippen Calculated Property | |
| logPoct/wat | 3.836 | Crippen Calculated Property | |
| McVol | 179.840 | ml/mol | McGowan Calculated Property |
| Pc | 2548.19 | kPa | Joback Calculated Property |
| Inp | 1543.00 | NIST | |
| Tboil | 736.64 | K | Joback Calculated Property |
| Tc | 931.53 | K | Joback Calculated Property |
| Tfus | 459.14 | K | Joback Calculated Property |
| Vc | 0.722 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [498.19; 533.84] | J/mol×K | [736.64; 931.53] | 
|
| Cp,gas | 498.19 | J/mol×K | 736.64 | Joback Calculated Property |
| Cp,gas | 505.68 | J/mol×K | 769.12 | Joback Calculated Property |
| Cp,gas | 512.47 | J/mol×K | 801.60 | Joback Calculated Property |
| Cp,gas | 518.60 | J/mol×K | 834.08 | Joback Calculated Property |
| Cp,gas | 524.16 | J/mol×K | 866.56 | Joback Calculated Property |
| Cp,gas | 529.22 | J/mol×K | 899.04 | Joback Calculated Property |
| Cp,gas | 533.84 | J/mol×K | 931.53 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-(heptafluorobutyrylthio)-.
Sources
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