- InChI
- InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3
- InChI Key
- SHXHPUAKLCCLDV-UHFFFAOYSA-N
- Formula
- C5H5F3O2
- SMILES
- CC(=O)CC(=O)C(F)(F)F
- Molecular Weight1
- 154.09
- CAS
- 367-57-7
- Other Names
-
- (Trifluoroacetyl)acetone
- 1,1,1-Trifluoro-2,4-pentanedione
- 1,1,1-Trifluoroacetylacetone
- CF3COH=CHCOCH3
- 1,1,1-Trifluoro-2,4-pentadione
- Acetyl trifluoroacetone
- 1,1,1-trifluoropentane-2,4-dione
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°liquid : Liquid phase 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- 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 |
|---|---|---|---|
| ΔcH°liquid | -2179.90 ± 2.60 | kJ/mol | NIST |
| ΔfG° | -848.21 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-1003.30; -993.30] | kJ/mol |
|
| ΔfH°gas | -1003.30 ± 3.30 | kJ/mol | NIST |
| ΔfH°gas | -993.30 ± 3.40 | kJ/mol | NIST |
| ΔfH°liquid | -1040.20 ± 3.30 | kJ/mol | NIST |
| ΔfusH° | 13.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [37.20; 37.27] | kJ/mol |
|
| ΔvapH° | 37.27 | kJ/mol | NIST |
| ΔvapH° | 37.20 ± 0.20 | kJ/mol | NIST |
| IE | [9.47; 9.92] | eV |
|
| IE | 9.47 | eV | NIST |
| IE | 9.50 | eV | NIST |
| IE | 9.80 ± 0.10 | eV | NIST |
| IE | 9.92 ± 0.07 | eV | NIST |
| log10WS | -1.14 | Crippen Calculated Property | |
| logPoct/wat | 1.097 | Crippen Calculated Property | |
| McVol | 89.760 | ml/mol | McGowan Calculated Property |
| Pc | 3509.58 | kPa | Joback Calculated Property |
| Tboil | [379.20; 380.20] | K |
|
| Tboil | 379.20 | K | NIST |
| Tboil | 380.00 | K | NIST |
| Tboil | 380.00 | K | NIST |
| Tboil | 380.20 | K | NIST |
| Tc | 589.75 | K | Joback Calculated Property |
| Tfus | 250.16 | K | Joback Calculated Property |
| Vc | 0.370 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [183.68; 225.50] | J/mol×K | [416.12; 589.75] |
|
| Cp,gas | 183.68 | J/mol×K | 416.12 | Joback Calculated Property |
| Cp,gas | 191.74 | J/mol×K | 445.06 | Joback Calculated Property |
| Cp,gas | 199.34 | J/mol×K | 474.00 | Joback Calculated Property |
| Cp,gas | 206.49 | J/mol×K | 502.94 | Joback Calculated Property |
| Cp,gas | 213.23 | J/mol×K | 531.88 | Joback Calculated Property |
| Cp,gas | 219.56 | J/mol×K | 560.81 | Joback Calculated Property |
| Cp,gas | 225.50 | J/mol×K | 589.75 | Joback Calculated Property |
| ΔvapH | 31.21 | kJ/mol | 380.20 | NIST |
Similar Compounds
Find more compounds similar to 2,4-Pentanedione, 1,1,1-trifluoro-.
Sources
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