Chemical Properties of 2-(Methylthio)benzoic acid, 2-(trifluoromethyl)benzyl ester

InChI

InChI=1S/C16H13F3O2S/c1-22-14-9-5-3-7-12(14)15(20)21-10-11-6-2-4-8-13(11)16(17,18)19/h2-9H,10H2,1H3

InChI Key

YYCQICSBJFLGGR-UHFFFAOYSA-N

Formula

C16H13F3O2S

SMILES

CSc1ccccc1C(=O)OCc1ccccc1C(F)(F)F

Molecular Weight¹

326.33

• 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	0.6387		Relay (1.0) Calculated Property
ΔfG°	-492.99	kJ/mol	Joback Calculated Property
ΔfH°gas	-807.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.24	kJ/mol	Joback Calculated Property
ΔvapH°	90.39	kJ/mol	Relay (1.0) Calculated Property
IE	8.47	eV	Relay (1.0) Calculated Property
log10WS	-4.99		Relay (1.0) Calculated Property
logPoct/wat	4.784		Crippen Calculated Property
McVol	217.880	ml/mol	McGowan Calculated Property
Pc	2113.89	kPa	Joback Calculated Property
Inp	[2179.00; 2179.00]
Inp	2179.00		NIST
Inp	2179.00		NIST
Tboil	625.63	K	Relay (1.0) Calculated Property
Tc	847.84	K	Relay (1.0) Calculated Property
Tfus	318.48	K	Relay (1.0) Calculated Property
Vc	0.768	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[595.99; 658.45]	J/mol×K	[768.45; 1000.06]
Cp,gas	595.99	J/mol×K	768.45	Joback Calculated Property
Cp,gas	609.14	J/mol×K	807.05	Joback Calculated Property
Cp,gas	621.12	J/mol×K	845.65	Joback Calculated Property
Cp,gas	631.98	J/mol×K	884.25	Joback Calculated Property
Cp,gas	641.78	J/mol×K	922.85	Joback Calculated Property
Cp,gas	650.58	J/mol×K	961.46	Joback Calculated Property
Cp,gas	658.45	J/mol×K	1000.06	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-(Methylthio)benzoic acid, 2-(trifluoromethyl)benzyl 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.