- 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
- 222.18
- 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
- Thenoyltrifluoroacetone
- «alpha»-Thenoyltrifluoroacetone
- «alpha»-Thenoyltrifluoroacetone
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- 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).
- 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 | |
| ΔfG° | -718.18 | kJ/mol | Relay (1.0-beta) 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 |
| log10WS | -2.29 | 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 |
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 1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-.
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
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