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_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).
• 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
ΔfG°	-775.21	kJ/mol	Joback Calculated Property
ΔfH°gas	-937.26	kJ/mol	Joback Calculated Property
ΔfusH°	25.65	kJ/mol	Joback Calculated Property
ΔvapH°	59.76	kJ/mol	Joback Calculated Property
log10WS	-3.31		Crippen Calculated Property
logPoct/wat	2.654		Crippen Calculated Property
McVol	158.670	ml/mol	McGowan Calculated Property
Pc	2915.53	kPa	Joback Calculated Property
Inp	[1390.00; 1390.00]
Inp	1390.00		NIST
Inp	1390.00		NIST
Tboil	653.38	K	Joback Calculated Property
Tc	873.50	K	Joback Calculated Property
Tfus	402.08	K	Joback Calculated Property
Vc	0.615	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[390.71; 441.97]	J/mol×K	[653.38; 873.50]
Cp,gas	390.71	J/mol×K	653.38	Joback Calculated Property
Cp,gas	401.29	J/mol×K	690.07	Joback Calculated Property
Cp,gas	411.02	J/mol×K	726.75	Joback Calculated Property
Cp,gas	419.92	J/mol×K	763.44	Joback Calculated Property
Cp,gas	428.03	J/mol×K	800.12	Joback Calculated Property
Cp,gas	435.37	J/mol×K	836.81	Joback Calculated Property
Cp,gas	441.97	J/mol×K	873.50	Joback Calculated Property

Similar Compounds

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

Sources

• 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.