Chemical Properties of 2-(Methylthio)benzoic acid, 2-(trifluoromethyl)benzyl ester

2-(Methylthio)benzoic acid, 2-(trifluoromethyl)benzyl ester

InChI
InChI=1S/C16H13F3O2S/c1-22-14-9-5-3-7-12(14)15(20)21-10-11-6-2-4-8-13(11)16(17,18)19/h2-9H,10H2,1H3
InChI Key
YYCQICSBJFLGGR-UHFFFAOYSA-N
Formula
C16H13F3O2S
SMILES
CSc1ccccc1C(=O)OCc1ccccc1C(F)(F)F
Molecular Weight1
326.34
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Physical Properties

Property Value Unit Source
ΔfusH° 34.82 kJ/mol Joback Calculated Property
logPoct/wat 4.784 Crippen Calculated Property
McVol 217.880 ml/mol McGowan Calculated Property
Inp [2179.00; 2179.00]   Show Hide
Inp 2179.00 NIST
Inp 2179.00 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 [295.47; 659.03] 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 A-1.20590e+01
Coefficient B1.34781e+00
Coefficient C-8.61120e-04
Coefficient D1.84400e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 295.47 J/mol×K 273.00 Calculated Property
Cp,gas 365.15 J/mol×K 353.78 Calculated Property
Cp,gas 426.16 J/mol×K 434.56 Calculated Property
Cp,gas 479.06 J/mol×K 515.33 Calculated Property
Cp,gas 524.45 J/mol×K 596.11 Calculated Property
Cp,gas 562.90 J/mol×K 676.89 Calculated Property
Cp,gas 595.00 J/mol×K 757.67 Calculated Property
Cp,gas 621.34 J/mol×K 838.44 Calculated Property
Cp,gas 642.48 J/mol×K 919.22 Calculated Property
Cp,gas 659.03 J/mol×K 1000.00 Calculated Property

Similar Compounds

2-(Methylthio)benzoic acid, 2-fluoro-6-(trifluoromethyl)benzyl ester. 4-(Methylthio)benzoic acid, 2-(trifluoromethyl)benzyl ester. 2-(Methylthio)benzoic acid, 3-bromobenzyl ester. 2-(Methylthio)benzoic acid, 3-chlorobenzyl ester. 4-(Methylthio)benzoic acid, 2-fluoro-6-(trifluoromethyl)benzyl ester. 2-(Methylthio)benzoic acid, 3-iodobenzyl ester. Benzoic acid, (2-(trifluoromethyl)phenyl)methyl ester. 3-Methoxybenzoic acid, 2-(trifluoromethyl)benzyl ester. Phthalic acid, di(2-trifluorobenzyl) ester. Phthalic acid, butyl 2-trifluoromethylbenzyl ester. Phthalic acid, isobutyl 2-trifluoromethylbenzyl ester. Phthalic acid, pentyl 2-trifluoromethylbenzyl ester. Phthalic acid, undecyl 2-trifluoromethylbenzyl ester. Phthalic acid, heptyl 2-trifluoromethylbenzyl este. Phthalic acid, hexadecyl 2-trifluoromethylbenzyl ester.

Find more compounds similar to 2-(Methylthio)benzoic acid, 2-(trifluoromethyl)benzyl ester.

Sources

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