Chemical Properties of Benzoic acid, 2-(pentafluoropropionylthio)-, methyl ester

InChI

InChI=1S/C11H7F5O3S/c1-19-8(17)6-4-2-3-5-7(6)20-9(18)10(12,13)11(14,15)16/h2-5H,1H3

InChI Key

SGBGVFTWUZAWOE-UHFFFAOYSA-N

Formula

C11H7F5O3S

SMILES

COC(=O)c1ccccc1SC(=O)C(F)(F)C(F)(F)F

Molecular Weight¹

314.23

• 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	0.5317		Relay (1.0) Calculated Property
ΔfG°	-1153.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-1469.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.99	kJ/mol	Joback Calculated Property
ΔvapH°	71.82	kJ/mol	Relay (1.0) Calculated Property
IE	9.21	eV	Relay (1.0) Calculated Property
log10WS	-4.59		Relay (1.0) Calculated Property
logPoct/wat	3.290		Crippen Calculated Property
McVol	176.300	ml/mol	McGowan Calculated Property
Pc	2453.17	kPa	Joback Calculated Property
Inp	[1395.00; 1395.00]
Inp	1395.00		NIST
Inp	1395.00		NIST
Tboil	512.91	K	Relay (1.0) Calculated Property
Tc	681.68	K	Relay (1.0) Calculated Property
Tfus	284.28	K	Relay (1.0) Calculated Property
Vc	0.601	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[458.96; 509.28]	J/mol×K	[671.57; 880.94]
Cp,gas	458.96	J/mol×K	671.57	Joback Calculated Property
Cp,gas	469.43	J/mol×K	706.47	Joback Calculated Property
Cp,gas	479.01	J/mol×K	741.36	Joback Calculated Property
Cp,gas	487.73	J/mol×K	776.26	Joback Calculated Property
Cp,gas	495.65	J/mol×K	811.15	Joback Calculated Property
Cp,gas	502.81	J/mol×K	846.05	Joback Calculated Property
Cp,gas	509.28	J/mol×K	880.94	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-(pentafluoropropionylthio)-, methyl ester.

Sources

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

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