- InChI
- InChI=1S/C15H13F17O2/c1-6(2)4-3-5-34-7(33)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h6H,3-5H2,1-2H3
- InChI Key
- LSPPKAMVPYAKFJ-UHFFFAOYSA-N
- Formula
- C15H13F17O2
- SMILES
-
CC(C)CCCOC(=O)C(F)(F)C(F)(F)C(
F)(F)C(F)(F)C(F)(F)C(F)(F)C(F) (F)C(F)(F)F - Molecular Weight1
- 548.24
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -4061.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.51 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 6.975 | Crippen Calculated Property | |
| McVol | 259.740 | ml/mol | McGowan Calculated Property |
| Inp | [1129.00; 1129.00] |
|
|
| Inp | 1129.00 | NIST | |
| Inp | 1129.00 | NIST | |
| Tboil | 502.14 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [769.80; 843.72] | J/mol×K | [562.33; 695.47] |
|
| Cp,gas | 769.80 | J/mol×K | 562.33 | Joback Calculated Property |
| Cp,gas | 784.38 | J/mol×K | 584.52 | Joback Calculated Property |
| Cp,gas | 797.98 | J/mol×K | 606.71 | Joback Calculated Property |
| Cp,gas | 810.67 | J/mol×K | 628.90 | Joback Calculated Property |
| Cp,gas | 822.48 | J/mol×K | 651.09 | Joback Calculated Property |
| Cp,gas | 833.48 | J/mol×K | 673.28 | Joback Calculated Property |
| Cp,gas | 843.72 | J/mol×K | 695.47 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Heptadecafluorononanoic acid, isohexyl 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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