Chemical Properties of 2-(Methylthio)benzoic acid, 2-fluoro-6-(trifluoromethyl)benzyl ester

InChI

InChI=1S/C16H12F4O2S/c1-23-14-8-3-2-5-10(14)15(21)22-9-11-12(16(18,19)20)6-4-7-13(11)17/h2-8H,9H2,1H3

InChI Key

XASZMTMZNBGJKW-UHFFFAOYSA-N

Formula

C16H12F4O2S

SMILES

CSc1ccccc1C(=O)OCc1c(F)cccc1C(F)(F)F

Molecular Weight¹

344.32

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[598.91; 658.80]	J/mol×K	[754.83; 976.60]
Cp,gas	598.91	J/mol×K	754.83	Joback Calculated Property
Cp,gas	611.59	J/mol×K	791.79	Joback Calculated Property
Cp,gas	623.12	J/mol×K	828.75	Joback Calculated Property
Cp,gas	633.55	J/mol×K	865.72	Joback Calculated Property
Cp,gas	642.95	J/mol×K	902.68	Joback Calculated Property
Cp,gas	651.35	J/mol×K	939.64	Joback Calculated Property
Cp,gas	658.80	J/mol×K	976.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-(Methylthio)benzoic acid, 2-fluoro-6-(trifluoromethyl)benzyl 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. Take the time to validate and double check the source of the data.
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