- InChI
- InChI=1S/C10H7F3O2/c1-6(14)7-2-4-8(5-3-7)9(15)10(11,12)13/h2-5H,1H3
- InChI Key
- FCHCYEDIAATYDX-UHFFFAOYSA-N
- Formula
- C10H7F3O2
- SMILES
- CC(=O)c1ccc(C(=O)C(F)(F)F)cc1
- Molecular Weight1
- 216.16
- 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 | 0.4886 | Relay (1.0) Calculated Property | |
| ΔfG° | -703.33 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -906.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.91 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.17 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.48 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.634 | Crippen Calculated Property | |
| McVol | 136.450 | ml/mol | McGowan Calculated Property |
| Pc | 2915.53 | kPa | Joback Calculated Property |
| Inp | [1161.00; 1161.00] |
|
|
| Inp | 1161.00 | NIST | |
| Inp | 1161.00 | NIST | |
| Tboil | 494.24 | K | Relay (1.0) Calculated Property |
| Tc | 684.30 | K | Relay (1.0) Calculated Property |
| Tfus | 315.84 | K | Relay (1.0) Calculated Property |
| Vc | 0.497 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [187.90; 414.39] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -1.72900e+01 | |||
| Coefficient B | 9.20620e-01 | |||
| Coefficient C | -6.67960e-04 | |||
| Coefficient D | 1.79020e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 187.90 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 232.73 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 271.32 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 304.25 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 332.06 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 355.34 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 374.65 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 390.55 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 403.61 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 414.39 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetophenone, 4-trifluoroacetyl.
Sources
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