- InChI
- InChI=1S/C16H18F5NO3/c1-4-5-6-25-16(24)14(7(2)3)22-15(23)8-9(17)11(19)13(21)12(20)10(8)18/h7,14H,4-6H2,1-3H3,(H,22,23)
- InChI Key
- XCPRTIWVLORDNS-UHFFFAOYSA-N
- Formula
- C16H18F5NO3
- SMILES
-
CCCCOC(=O)C(NC(=O)c1c(F)c(F)c(
F)c(F)c1F)C(C)C - Molecular Weight1
- 367.31
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1367.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 48.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.05 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.480 | Crippen Calculated Property | |
| McVol | 240.380 | ml/mol | McGowan Calculated Property |
| Inp | [1918.00; 1918.00] |
|
|
| Inp | 1918.00 | NIST | |
| Inp | 1918.00 | NIST | |
| Tboil | 566.57 | K | Relay (1.0) Calculated Property |
| Tfus | 358.12 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [374.21; 781.50] | 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 | 8.45830e+01 | |||
| Coefficient B | 1.21166e+00 | |||
| Coefficient C | -5.66300e-04 | |||
| Coefficient D | 5.15600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 374.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 444.65 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 508.41 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 565.66 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 616.55 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 661.27 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 699.95 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 732.78 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 759.91 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 781.50 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to L-Valine, N-pentafluorobenzoyl-, butyl ester.
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
- Joback Method
- McGowan Method
- NIST Webbook
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.
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