Chemical Properties of 4-(Methylthio)benzoic acid, 2-fluoro-6-(trifluoromethyl)benzyl ester

InChI

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

InChI Key

CHBKJHAAMVMKLN-UHFFFAOYSA-N

Formula

C16H12F4O2S

SMILES

CSc1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1

Molecular Weight¹

344.32

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-697.43	kJ/mol	Joback Calculated Property
ΔfH°gas	-931.04	kJ/mol	Joback Calculated Property
ΔfusH°	35.93	kJ/mol	Joback Calculated Property
ΔvapH°	69.16	kJ/mol	Joback Calculated Property
log10WS	-6.00		Crippen Calculated Property
logPoct/wat	4.923		Crippen Calculated Property
McVol	219.650	ml/mol	McGowan Calculated Property
Pc	2001.91	kPa	Joback Calculated Property
Inp	[2236.00; 2236.00]
Inp	2236.00		NIST
Inp	2236.00		NIST
Tboil	772.70	K	Joback Calculated Property
Tc	996.16	K	Joback Calculated Property
Tfus	471.82	K	Joback Calculated Property
Vc	0.855	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[602.36; 661.74]	J/mol×K	[772.70; 996.16]
Cp,gas	602.36	J/mol×K	772.70	Joback Calculated Property
Cp,gas	614.80	J/mol×K	809.94	Joback Calculated Property
Cp,gas	626.16	J/mol×K	847.19	Joback Calculated Property
Cp,gas	636.49	J/mol×K	884.43	Joback Calculated Property
Cp,gas	645.82	J/mol×K	921.67	Joback Calculated Property
Cp,gas	654.23	J/mol×K	958.92	Joback Calculated Property
Cp,gas	661.74	J/mol×K	996.16	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-(Methylthio)benzoic acid, 2-fluoro-6-(trifluoromethyl)benzyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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