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

InChI

InChI=1S/C10H7F3O3S/c1-16-8(14)6-4-2-3-5-7(6)17-9(15)10(11,12)13/h2-5H,1H3

InChI Key

KZDAPZDUVLDWOO-UHFFFAOYSA-N

Formula

C10H7F3O3S

SMILES

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

Molecular Weight¹

264.22

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1027.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.23	kJ/mol	Joback Calculated Property
IE	9.10	eV	Relay (1.0) Calculated Property
log10WS	-3.40		Relay (1.0) Calculated Property
logPoct/wat	2.654		Crippen Calculated Property
McVol	158.670	ml/mol	McGowan Calculated Property
Pc	2790.61	kPa	Joback Calculated Property
Inp	[1390.00; 1390.00]
Inp	1390.00		NIST
Inp	1390.00		NIST
Tboil	512.75	K	Relay (1.0) Calculated Property
Tc	687.24	K	Relay (1.0) Calculated Property
Tfus	286.52	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[223.81; 460.07]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.03600e+01
Coefficient B			8.88210e-01
Coefficient C			-5.51860e-04
Coefficient D			1.03360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	223.81	J/mol×K	273.00	Calculated Property
Cp,gas	270.10	J/mol×K	353.78	Calculated Property
Cp,gas	310.61	J/mol×K	434.56	Calculated Property
Cp,gas	345.67	J/mol×K	515.33	Calculated Property
Cp,gas	375.62	J/mol×K	596.11	Calculated Property
Cp,gas	400.78	J/mol×K	676.89	Calculated Property
Cp,gas	421.48	J/mol×K	757.67	Calculated Property
Cp,gas	438.05	J/mol×K	838.44	Calculated Property
Cp,gas	450.80	J/mol×K	919.22	Calculated Property
Cp,gas	460.07	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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