- InChI
- InChI=1S/C15H18BrFO4/c1-2-8-20-14(18)4-3-5-15(19)21-10-11-9-12(17)6-7-13(11)16/h6-7,9H,2-5,8,10H2,1H3
- InChI Key
- LVPUBKGDESYPGY-UHFFFAOYSA-N
- Formula
- C15H18BrFO4
- SMILES
-
CCCOC(=O)CCCC(=O)OCc1cc(F)ccc1
Br - Molecular Weight1
- 361.20
- 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 | -899.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 44.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.02 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.755 | Crippen Calculated Property | |
| McVol | 232.600 | ml/mol | McGowan Calculated Property |
| Inp | [2211.00; 2211.00] |
|
|
| Inp | 2211.00 | NIST | |
| Inp | 2211.00 | NIST | |
| Tboil | 629.48 | K | Relay (1.0) Calculated Property |
| Tfus | 287.33 | 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 | [326.39; 700.95] | 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 | 4.90460e+01 | |||
| Coefficient B | 1.17132e+00 | |||
| Coefficient C | -5.87920e-04 | |||
| Coefficient D | 6.85000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 326.39 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 392.88 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 452.65 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 505.91 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 552.88 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 593.77 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 628.81 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 658.21 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 682.18 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 700.95 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, 2-bromo-5-fluorobenzyl propyl 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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