Chemical Properties of 4-(Methylthio)benzoic acid, 2,6-difluoro-«alpha»-methylbenzyl ester

4-(Methylthio)benzoic acid, 2,6-difluoro-«alpha»-methylbenzyl ester

InChI
InChI=1S/C16H14F2O2S/c1-10(15-13(17)4-3-5-14(15)18)20-16(19)11-6-8-12(21-2)9-7-11/h3-10H,1-2H3
InChI Key
NJXVPUSXNDCSHK-UHFFFAOYSA-N
Formula
C16H14F2O2S
SMILES
CSc1ccc(C(=O)OC(C)c2c(F)cccc2F)cc1
Molecular Weight1
308.34
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Physical Properties

Property Value Unit Source
ΔfusH° 35.25 kJ/mol Joback Calculated Property
logPoct/wat 4.605 Crippen Calculated Property
McVol 216.110 ml/mol McGowan Calculated Property
Inp 2272.00 NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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, 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 [290.96; 647.99] 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 A1.89400e+01
Coefficient B1.15663e+00
Coefficient C-6.09080e-04
Coefficient D8.15000e-08
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 290.96 J/mol×K 273.00 Calculated Property
Cp,gas 355.51 J/mol×K 353.78 Calculated Property
Cp,gas 413.23 J/mol×K 434.56 Calculated Property
Cp,gas 464.39 J/mol×K 515.33 Calculated Property
Cp,gas 509.25 J/mol×K 596.11 Calculated Property
Cp,gas 548.06 J/mol×K 676.89 Calculated Property
Cp,gas 581.08 J/mol×K 757.67 Calculated Property
Cp,gas 608.57 J/mol×K 838.44 Calculated Property
Cp,gas 630.79 J/mol×K 919.22 Calculated Property
Cp,gas 647.99 J/mol×K 1000.00 Calculated Property

Similar Compounds

2,6-Difluoro-.alpha.-methylbenzyl alcohol, benzoate. Phthalic acid, di(1-(2,6-difluorophenyl)ethyl) ester. 3-Methoxybenzoic acid, 2,6-difluoro-«alpha»-methylbenzyl ester. Phthalic acid, 1-(2,6-difluorophenyl)ethyl hexyl ester. Phthalic acid, 1-(2,6-difluorophenyl)ethyl tridecyl ester. Phthalic acid, decyl 1-(2,6-difluorophenyl)ethyl ester. Phthalic acid, 1-(2,6-difluorophenyl)ethyl nonyl ester. Phthalic acid, 1-(2,6-difluorophenyl)ethyl undecyl ester. Phthalic acid, 1-(2,6-difluorophenyl)ethyl dodecyl ester. Phthalic acid, 1-(2,6-difluorophenyl)ethyl heptyl ester. 2-Methoxybenzoic acid, 2-fluoro-.alpha.-methylbenzyl ester. Terephthalic acid, octyl 1-(pentafluorophenyl)ethyl ester. Terephthalic acid, nonyl 1-(pentafluorophenyl)ethyl ester. Terephthalic acid, heptyl 1-(pentafluorophenyl)ethyl ester. Terephthalic acid, butyl 1-(pentafluorophenyl)ethyl ester.

Find more compounds similar to 4-(Methylthio)benzoic acid, 2,6-difluoro-«alpha»-methylbenzyl ester.

Sources

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