- InChI
- InChI=1S/C16H27F3O4/c1-4-5-6-7-9-12(2)22-14(20)10-8-11-15(21)23-13(3)16(17,18)19/h12-13H,4-11H2,1-3H3
- InChI Key
- VRNHYFRBKGVSQQ-UHFFFAOYSA-N
- Formula
- C16H27F3O4
- SMILES
-
CCCCCCC(C)OC(=O)CCCC(=O)OC(C)C
(F)(F)F - Molecular Weight1
- 340.38
- 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).
- 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 |
|---|---|---|---|
| ΔfH°gas | -1655.04 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.91 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.553 | Crippen Calculated Property | |
| McVol | 256.490 | ml/mol | McGowan Calculated Property |
| Inp | [1686.00; 1686.00] |
|
|
| Inp | 1686.00 | NIST | |
| Inp | 1686.00 | NIST | |
| Tboil | 539.36 | K | Relay (1.0) Calculated Property |
| Tc | 690.44 | K | Relay (1.0) Calculated Property |
| Tfus | 264.89 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [400.08; 884.76] | 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 | 2.95980e+01 | |||
| Coefficient B | 1.58726e+00 | |||
| Coefficient C | -8.84800e-04 | |||
| Coefficient D | 1.52700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 400.08 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 487.16 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 564.80 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 633.49 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 693.72 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 745.96 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 790.70 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 828.43 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 859.62 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 884.76 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, 1,1,1-trifluoroprop-2-yl 2-octyl 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
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