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

InChI

InChI=1S/C12H7F7O3S/c1-22-8(20)6-4-2-3-5-7(6)23-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3

InChI Key

WTDRLHGFTIFOMF-UHFFFAOYSA-N

Formula

C12H7F7O3S

SMILES

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

Molecular Weight¹

364.24

• 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	0.5751		Relay (1.0) Calculated Property
ΔfG°	-1531.93	kJ/mol	Joback Calculated Property
ΔfH°gas	-1884.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.32	kJ/mol	Joback Calculated Property
ΔvapH°	74.85	kJ/mol	Relay (1.0) Calculated Property
IE	9.27	eV	Relay (1.0) Calculated Property
log10WS	-5.34		Relay (1.0) Calculated Property
logPoct/wat	3.925		Crippen Calculated Property
McVol	193.930	ml/mol	McGowan Calculated Property
Pc	2092.66	kPa	Joback Calculated Property
Inp	[1432.00; 1432.00]
Inp	1432.00		NIST
Inp	1432.00		NIST
Tboil	523.81	K	Relay (1.0) Calculated Property
Tc	687.82	K	Relay (1.0) Calculated Property
Tfus	278.84	K	Relay (1.0) Calculated Property
Vc	0.673	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[527.86; 576.98]	J/mol×K	[689.76; 890.03]
Cp,gas	527.86	J/mol×K	689.76	Joback Calculated Property
Cp,gas	538.14	J/mol×K	723.14	Joback Calculated Property
Cp,gas	547.49	J/mol×K	756.52	Joback Calculated Property
Cp,gas	555.99	J/mol×K	789.89	Joback Calculated Property
Cp,gas	563.69	J/mol×K	823.27	Joback Calculated Property
Cp,gas	570.67	J/mol×K	856.65	Joback Calculated Property
Cp,gas	576.98	J/mol×K	890.03	Joback Calculated Property

Similar Compounds

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

Sources

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

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