Chemical Properties of 3-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester

InChI

InChI=1S/C16H11F5O3S/c1-25-9-4-2-3-8(7-9)16(22)24-6-5-23-15-13(20)11(18)10(17)12(19)14(15)21/h2-4,7H,5-6H2,1H3

InChI Key

IBYFVLGCBXUHNB-UHFFFAOYSA-N

Formula

C16H11F5O3S

SMILES

CSc1cccc(C(=O)OCCOc2c(F)c(F)c(F)c(F)c2F)c1

Molecular Weight¹

378.31

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.7894		Relay (... Calculated Property
ΔfG°	-1028.97	kJ/mol	Joback Calculated Property
ΔfH°gas	-1099.35	kJ/mol	Relay (... Calculated Property
ΔfusH°	46.45	kJ/mol	Joback Calculated Property
ΔvapH°	99.77	kJ/mol	Relay (... Calculated Property
IE	8.60	eV	Relay (... Calculated Property
log10WS	-6.95		Relay (... Calculated Property
logPoct/wat	4.340		Crippen Calculated Property
McVol	227.290	ml/mol	McGowan Calculated Property
Pc	1793.94	kPa	Joback Calculated Property
Inp	[2239.00; 2239.00]
Inp	2239.00		NIST
Inp	2239.00		NIST
Tboil	627.59	K	Relay (... Calculated Property
Tc	830.95	K	Relay (... Calculated Property
Tfus	338.47	K	Relay (... Calculated Property
Vc	0.821	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[629.20; 681.02]	J/mol×K	[812.56; 1020.86]
Cp,gas	629.20	J/mol×K	812.56	Joback Calculated Property
Cp,gas	640.30	J/mol×K	847.28	Joback Calculated Property
Cp,gas	650.42	J/mol×K	881.99	Joback Calculated Property
Cp,gas	659.57	J/mol×K	916.71	Joback Calculated Property
Cp,gas	667.72	J/mol×K	951.43	Joback Calculated Property
Cp,gas	674.88	J/mol×K	986.14	Joback Calculated Property
Cp,gas	681.02	J/mol×K	1020.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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