Chemical Properties of 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

• 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	[581.61; 646.46]	J/mol×K	[759.08; 991.78]
Cp,gas	581.61	J/mol×K	759.08	Joback Calculated Property
Cp,gas	595.44	J/mol×K	797.86	Joback Calculated Property
Cp,gas	608.02	J/mol×K	836.65	Joback Calculated Property
Cp,gas	619.38	J/mol×K	875.43	Joback Calculated Property
Cp,gas	629.56	J/mol×K	914.22	Joback Calculated Property
Cp,gas	638.58	J/mol×K	953.00	Joback Calculated Property
Cp,gas	646.46	J/mol×K	991.78	Joback Calculated Property

Similar Compounds

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