- InChI
- InChI=1S/C10H7F3O3S/c1-17-7-4-2-6(3-5-7)8(14)16-9(15)10(11,12)13/h2-5H,1H3
- InChI Key
- BMICXLBUZRYDIL-UHFFFAOYSA-N
- Formula
- C10H7F3O3S
- SMILES
-
CSc1ccc(C(=O)OC(=O)C(F)(F)F)cc
1 - Molecular Weight1
- 264.22
- 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 | 0.5445 | Relay (1.0) Calculated Property | |
| ΔfG° | -775.21 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1046.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.69 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.12 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.24 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.654 | Crippen Calculated Property | |
| McVol | 158.670 | ml/mol | McGowan Calculated Property |
| Pc | 2915.53 | kPa | Joback Calculated Property |
| Inp | [1503.00; 1503.00] |
|
|
| Inp | 1503.00 | NIST | |
| Inp | 1503.00 | NIST | |
| Tboil | 536.63 | K | Relay (1.0) Calculated Property |
| Tc | 695.77 | K | Relay (1.0) Calculated Property |
| Tfus | 308.90 | K | Relay (1.0) Calculated Property |
| Vc | 0.548 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [390.71; 441.97] | J/mol×K | [653.38; 873.50] |
|
| Cp,gas | 390.71 | J/mol×K | 653.38 | Joback Calculated Property |
| Cp,gas | 401.29 | J/mol×K | 690.07 | Joback Calculated Property |
| Cp,gas | 411.02 | J/mol×K | 726.75 | Joback Calculated Property |
| Cp,gas | 419.92 | J/mol×K | 763.44 | Joback Calculated Property |
| Cp,gas | 428.03 | J/mol×K | 800.12 | Joback Calculated Property |
| Cp,gas | 435.37 | J/mol×K | 836.81 | Joback Calculated Property |
| Cp,gas | 441.97 | J/mol×K | 873.50 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-(Methylthio)benzoic trifluoroacetic anhydride.
Sources
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