Chemical Properties of 3-(Methylthio)benzoic acid, 2,3,4,5-tetrafluorobenzyl ester

InChI

InChI=1S/C15H10F4O2S/c1-22-10-4-2-3-8(5-10)15(20)21-7-9-6-11(16)13(18)14(19)12(9)17/h2-6H,7H2,1H3

InChI Key

DPHMTXCFSOKVEP-UHFFFAOYSA-N

Formula

C15H10F4O2S

SMILES

CSc1cccc(C(=O)OCc2cc(F)c(F)c(F)c2F)c1

Molecular Weight¹

330.30

• 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	0.6748		Relay (1.0) Calculated Property
ΔfG°	-727.95	kJ/mol	Joback Calculated Property
ΔfH°gas	-831.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.98	kJ/mol	Joback Calculated Property
ΔvapH°	91.08	kJ/mol	Relay (1.0) Calculated Property
IE	8.66	eV	Relay (1.0) Calculated Property
log10WS	-6.20		Relay (1.0) Calculated Property
logPoct/wat	4.322		Crippen Calculated Property
McVol	205.560	ml/mol	McGowan Calculated Property
Pc	2088.84	kPa	Joback Calculated Property
Inp	[2124.00; 2124.00]
Inp	2124.00		NIST
Inp	2124.00		NIST
Tboil	607.49	K	Relay (1.0) Calculated Property
Tc	827.10	K	Relay (1.0) Calculated Property
Tfus	314.03	K	Relay (1.0) Calculated Property
Vc	0.736	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[544.05; 600.00]	J/mol×K	[763.01; 980.89]
Cp,gas	544.05	J/mol×K	763.01	Joback Calculated Property
Cp,gas	555.69	J/mol×K	799.32	Joback Calculated Property
Cp,gas	566.40	J/mol×K	835.64	Joback Calculated Property
Cp,gas	576.18	J/mol×K	871.95	Joback Calculated Property
Cp,gas	585.03	J/mol×K	908.26	Joback Calculated Property
Cp,gas	592.97	J/mol×K	944.57	Joback Calculated Property
Cp,gas	600.00	J/mol×K	980.89	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-(Methylthio)benzoic acid, 2,3,4,5-tetrafluorobenzyl ester.

Sources

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

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