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

InChI

InChI=1S/C16H13F3O2S/c1-22-13-8-6-11(7-9-13)15(20)21-10-12-4-2-3-5-14(12)16(17,18)19/h2-9H,10H2,1H3

InChI Key

DKTXCMZBYCZSRY-UHFFFAOYSA-N

Formula

C16H13F3O2S

SMILES

CSc1ccc(C(=O)OCc2ccccc2C(F)(F)F)cc1

Molecular Weight¹

326.33

• 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°	-492.99	kJ/mol	Joback Calculated Property
ΔfH°gas	-723.46	kJ/mol	Joback Calculated Property
ΔfusH°	33.24	kJ/mol	Joback Calculated Property
ΔvapH°	69.31	kJ/mol	Joback Calculated Property
log10WS	-5.67		Crippen Calculated Property
logPoct/wat	4.784		Crippen Calculated Property
McVol	217.880	ml/mol	McGowan Calculated Property
Pc	2113.89	kPa	Joback Calculated Property
Inp	[2262.00; 2262.00]
Inp	2262.00		NIST
Inp	2262.00		NIST
Tboil	768.45	K	Joback Calculated Property
Tc	1000.06	K	Joback Calculated Property
Tfus	458.71	K	Joback Calculated Property
Vc	0.837	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[595.99; 658.45]	J/mol×K	[768.45; 1000.06]
Cp,gas	595.99	J/mol×K	768.45	Joback Calculated Property
Cp,gas	609.14	J/mol×K	807.05	Joback Calculated Property
Cp,gas	621.12	J/mol×K	845.65	Joback Calculated Property
Cp,gas	631.98	J/mol×K	884.25	Joback Calculated Property
Cp,gas	641.78	J/mol×K	922.85	Joback Calculated Property
Cp,gas	650.58	J/mol×K	961.46	Joback Calculated Property
Cp,gas	658.45	J/mol×K	1000.06	Joback Calculated Property

Similar Compounds

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

Sources

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

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