- InChI
- InChI=1S/C20H29FO4/c1-16(2)15-24-19(22)12-7-5-3-4-6-8-13-20(23)25-18-11-9-10-17(21)14-18/h9-11,14,16H,3-8,12-13,15H2,1-2H3
- InChI Key
- JRYCGQXXQKVVNW-UHFFFAOYSA-N
- Formula
- C20H29FO4
- SMILES
-
CC(C)COC(=O)CCCCCCCCC(=O)Oc1cc
cc(F)c1 - Molecular Weight1
- 352.44
- 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 | -1057.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 49.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.89 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.051 | Crippen Calculated Property | |
| McVol | 285.550 | ml/mol | McGowan Calculated Property |
| Inp | [2440.00; 2440.00] |
|
|
| Inp | 2440.00 | NIST | |
| Inp | 2440.00 | NIST | |
| Tboil | 631.33 | 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 | [872.29; 952.30] | J/mol×K | [804.13; 996.46] |
|
| Cp,gas | 872.29 | J/mol×K | 804.13 | Joback Calculated Property |
| Cp,gas | 888.43 | J/mol×K | 836.19 | Joback Calculated Property |
| Cp,gas | 903.42 | J/mol×K | 868.24 | Joback Calculated Property |
| Cp,gas | 917.28 | J/mol×K | 900.30 | Joback Calculated Property |
| Cp,gas | 930.03 | J/mol×K | 932.35 | Joback Calculated Property |
| Cp,gas | 941.70 | J/mol×K | 964.41 | Joback Calculated Property |
| Cp,gas | 952.30 | J/mol×K | 996.46 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, 3-fluorophenyl isobutyl 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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