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

InChI

InChI=1S/C15H13FO2S/c1-19-13-8-6-11(7-9-13)15(17)18-10-12-4-2-3-5-14(12)16/h2-9H,10H2,1H3

InChI Key

QAPIEUYRPAFCBN-UHFFFAOYSA-N

Formula

C15H13FO2S

SMILES

CSc1ccc(C(=O)OCc2ccccc2F)cc1

Molecular Weight¹

276.33

• 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°	-114.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-301.85	kJ/mol	Joback Calculated Property
ΔfusH°	31.91	kJ/mol	Joback Calculated Property
ΔvapH°	70.02	kJ/mol	Joback Calculated Property
log10WS	-4.90		Crippen Calculated Property
logPoct/wat	3.905		Crippen Calculated Property
McVol	200.250	ml/mol	McGowan Calculated Property
Pc	2480.12	kPa	Joback Calculated Property
Inp	[2295.00; 2295.00]
Inp	2295.00		NIST
Inp	2295.00		NIST
Tboil	750.26	K	Joback Calculated Property
Tc	993.91	K	Joback Calculated Property
Tfus	443.84	K	Joback Calculated Property
Vc	0.755	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[524.86; 590.13]	J/mol×K	[750.26; 993.91]
Cp,gas	524.86	J/mol×K	750.26	Joback Calculated Property
Cp,gas	538.69	J/mol×K	790.87	Joback Calculated Property
Cp,gas	551.29	J/mol×K	831.48	Joback Calculated Property
Cp,gas	562.70	J/mol×K	872.09	Joback Calculated Property
Cp,gas	572.96	J/mol×K	912.70	Joback Calculated Property
Cp,gas	582.09	J/mol×K	953.30	Joback Calculated Property
Cp,gas	590.13	J/mol×K	993.91	Joback Calculated Property

Similar Compounds

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

Sources

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

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