- InChI
- InChI=1S/C16H11F5O2/c1-2-4-8-5-3-6-9(7-8)23-16(22)10-11(17)13(19)15(21)14(20)12(10)18/h3,5-7H,2,4H2,1H3
- InChI Key
- ZESUVBIIBZIUMO-UHFFFAOYSA-N
- Formula
- C16H11F5O2
- SMILES
-
CCCc1cccc(OC(=O)c2c(F)c(F)c(F)
c(F)c2F)c1 - Molecular Weight1
- 330.25
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7569 | Relay (1.0) Calculated Property | |
| ΔfusH° | 42.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.93 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.554 | Crippen Calculated Property | |
| McVol | 205.070 | ml/mol | McGowan Calculated Property |
| Pc | 1733.22 | kPa | Joback Calculated Property |
| Inp | [1746.50; 1750.80] |
|
|
| Inp | 1746.50 | NIST | |
| Inp | 1746.50 | NIST | |
| Inp | 1748.30 | NIST | |
| Inp | 1750.80 | NIST | |
| Tboil | 582.65 | K | Relay (1.0) Calculated Property |
| Tc | 806.01 | K | Relay (1.0) Calculated Property |
| Tfus | 292.38 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [303.02; 632.95] | 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 | 6.21920e+01 | |||
| Coefficient B | 1.01322e+00 | |||
| Coefficient C | -4.94160e-04 | |||
| Coefficient D | 5.17000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 303.02 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 361.09 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 413.42 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 460.18 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 501.54 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 537.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 568.68 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 594.80 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 616.17 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 632.95 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-n-Propylphenol, pentafluorobenzoyl ester.
Sources
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