Chemical Properties of 3-Methoxy-2,4,5-trifluorobenzoic acid, 3-methylbutyl ester

3-Methoxy-2,4,5-trifluorobenzoic acid, 3-methylbutyl ester

InChI
InChI=1S/C13H15F3O3/c1-7(2)4-5-19-13(17)8-6-9(14)11(16)12(18-3)10(8)15/h6-7H,4-5H2,1-3H3
InChI Key
JYPKDBYMJHSICM-UHFFFAOYSA-N
Formula
C13H15F3O3
SMILES
COc1c(F)c(F)cc(C(=O)OCCC(C)C)c1F
Molecular Weight1
276.25
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Physical Properties

Property Value Unit Source
ΔfusH° 33.18 kJ/mol Joback Calculated Property
log10WS -4.82 Relay (1.0) Calculated Property
logPoct/wat 3.315 Crippen Calculated Property
McVol 188.890 ml/mol McGowan Calculated Property
Inp 1606.00 NIST
Tboil 538.26 K Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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 [290.23; 607.68] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A8.18620e+01
Coefficient B8.45260e-01
Coefficient C-2.93240e-04
Coefficient D-2.62000e-08
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 290.23 J/mol×K 273.00 Calculated Property
Cp,gas 343.03 J/mol×K 353.78 Calculated Property
Cp,gas 391.65 J/mol×K 434.56 Calculated Property
Cp,gas 435.99 J/mol×K 515.33 Calculated Property
Cp,gas 475.98 J/mol×K 596.11 Calculated Property
Cp,gas 511.53 J/mol×K 676.89 Calculated Property
Cp,gas 542.55 J/mol×K 757.67 Calculated Property
Cp,gas 568.98 J/mol×K 838.44 Calculated Property
Cp,gas 590.71 J/mol×K 919.22 Calculated Property
Cp,gas 607.68 J/mol×K 1000.00 Calculated Property

Similar Compounds

3-Methoxy-2,4,5-trifluorobenzoic acid, butyl ester. 3-Methoxy-2,4,5-trifluorobenzoic acid, isohexyl ester. 3-Methoxy-2,4,5-trifluorobenzoic acid, pentyl ester. 3-Methoxy-2,4,5-trifluorobenzoic acid, heptyl ester. 3-Methoxy-2,4,5-trifluorobenzoic acid, hexyl ester. 3-Methoxy-2,4,5-trifluorobenzoic acid, 2-methylpentyl ester. 3-Methoxy-2,4,5-trifluorobenzoic acid, octadecyl ester. 3-Methoxy-2,4,5-trifluorobenzoic acid, heptadecyl ester. 3-Methoxy-2,4,5-trifluorobenzoic acid, octyl ester. 3-Methoxy-2,4,5-trifluorobenzoic acid, pentadecyl ester. 3-Methoxy-2,4,5-trifluorobenzoic acid, decyl ester. 3-Methoxy-2,4,5-trifluorobenzoic acid, dodecyl ester. 3-Methoxy-2,4,5-trifluorobenzoic acid, eicosyl ester. 3-Methoxy-2,4,5-trifluorobenzoic acid, hexadecyl ester. 3-Methoxy-2,4,5-trifluorobenzoic acid, nonyl ester.

Find more compounds similar to 3-Methoxy-2,4,5-trifluorobenzoic acid, 3-methylbutyl ester.

Sources

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. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.