- InChI
- InChI=1S/C18H21F5O4/c1-3-4-5-6-10(2)27-13(25)8-7-12(24)26-9-11-14(19)16(21)18(23)17(22)15(11)20/h10H,3-9H2,1-2H3
- InChI Key
- NJYPGYGVFIPKQG-UHFFFAOYSA-N
- Formula
- C18H21F5O4
- SMILES
-
CCCCCC(C)OC(=O)CCC(=O)OCc1c(F)
c(F)c(F)c(F)c1F - Molecular Weight1
- 396.35
- 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 | -1604.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 55.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.76 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.718 | Crippen Calculated Property | |
| McVol | 264.450 | ml/mol | McGowan Calculated Property |
| Inp | [2017.00; 2017.00] |
|
|
| Inp | 2017.00 | NIST | |
| Inp | 2017.00 | NIST | |
| Tboil | 586.89 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [416.18; 866.35] | 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 | 1.03707e+02 | |||
| Coefficient B | 1.29274e+00 | |||
| Coefficient C | -5.47400e-04 | |||
| Coefficient D | 1.73000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 416.18 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 493.30 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 563.52 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 626.89 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 683.47 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 733.31 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 776.46 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 812.98 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 842.92 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 866.35 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Succinic acid, hept-2-yl pentafluorobenzyl 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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