- InChI
- InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
- InChI Key
- TXBBUSUXYMIVOS-UHFFFAOYSA-N
- Formula
- C8H5F3O2S
- SMILES
- O=C(CC(=O)C(F)(F)F)c1cccs1
- Molecular Weight1
- 222.19
- CAS
- 326-91-0
- Other Names
-
- 1,1,1-Trifluoro-3-(2-thenoyl)acetone
- 1-(2-Thenoyl)-3,3,3-trifluoroacetone
- 1-(Thenoyl-(2'))-3,3,3-trifluoroacetone
- 1-Thenoyl-3,3,3-trifluoroacetone
- 2-Thenoyltrifluoroacetone
- 4,4,4-Trifluoro-1-(2-thienyl)-1,3-butanedione
- 4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dione
- NSC 66544
- TTA
- TTB
- «alpha»-Thenoyltrifluoroacetone
- ω : Acentric Factor.
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.3998 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -854.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔsubH° | 86.18 ± 0.64 | kJ/mol | NIST |
| ΔvapH° | 57.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.12 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.452 | Crippen Calculated Property | |
| McVol | 128.920 | ml/mol | McGowan Calculated Property |
| Pc | 2773.42 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 479.73 | K | Relay (1.0) Calculated Property |
| Tc | 654.85 | K | Relay (1.0) Calculated Property |
| Tfus | 301.86 | K | Relay (1.0) Calculated Property |
| Vc | 0.432 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [370.20; 377.00] | K | [0.70; 1.00] |
|
| Tboilr | 377.00 | K | 0.70 | NIST |
| Tboilr | 370.20 | K | 1.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [358.47; 433.14] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 2.94282e+01 | |||
| Coefficient B | -1.04459e+04 | |||
| Temperature range, min. | 358.47 | |||
| Temperature range, max. | 433.14 | |||
| Pvap | 1.33 | kPa | 358.47 | Calculated Property |
| Pvap | 2.58 | kPa | 366.77 | Calculated Property |
| Pvap | 4.84 | kPa | 375.06 | Calculated Property |
| Pvap | 8.85 | kPa | 383.36 | Calculated Property |
| Pvap | 15.75 | kPa | 391.66 | Calculated Property |
| Pvap | 27.40 | kPa | 399.95 | Calculated Property |
| Pvap | 46.58 | kPa | 408.25 | Calculated Property |
| Pvap | 77.54 | kPa | 416.55 | Calculated Property |
| Pvap | 126.54 | kPa | 424.84 | Calculated Property |
| Pvap | 202.65 | kPa | 433.14 | Calculated Property |
Similar Compounds
Find more compounds similar to THENOYLTRIFLUOROACETONE.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.