Chemical Properties of 4-(Methylthio)benzoic acid, 2-(2-chlorophenethyl) ester

InChI

InChI=1S/C16H15ClO2S/c1-20-14-8-6-13(7-9-14)16(18)19-11-10-12-4-2-3-5-15(12)17/h2-9H,10-11H2,1H3

InChI Key

LSAHCSSANLGVFJ-UHFFFAOYSA-N

Formula

C16H15ClO2S

SMILES

CSc1ccc(C(=O)OCCc2ccccc2Cl)cc1

Molecular Weight¹

306.81

• 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	0.6682		Relay (1.0) Calculated Property
ΔfG°	76.67	kJ/mol	Joback Calculated Property
ΔfH°gas	-231.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.61	kJ/mol	Joback Calculated Property
ΔvapH°	108.29	kJ/mol	Relay (1.0) Calculated Property
IE	8.33	eV	Relay (1.0) Calculated Property
log10WS	-5.50		Relay (1.0) Calculated Property
logPoct/wat	4.461		Crippen Calculated Property
McVol	224.810	ml/mol	McGowan Calculated Property
Pc	2276.24	kPa	Joback Calculated Property
Inp	[2588.00; 2588.00]
Inp	2588.00		NIST
Inp	2588.00		NIST
Tboil	658.76	K	Relay (1.0) Calculated Property
Tc	900.34	K	Relay (1.0) Calculated Property
Tfus	330.63	K	Relay (1.0) Calculated Property
Vc	0.791	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[593.82; 655.25]	J/mol×K	[811.30; 1062.43]
Cp,gas	593.82	J/mol×K	811.30	Joback Calculated Property
Cp,gas	607.20	J/mol×K	853.15	Joback Calculated Property
Cp,gas	619.26	J/mol×K	895.01	Joback Calculated Property
Cp,gas	630.06	J/mol×K	936.86	Joback Calculated Property
Cp,gas	639.62	J/mol×K	978.72	Joback Calculated Property
Cp,gas	648.01	J/mol×K	1020.57	Joback Calculated Property
Cp,gas	655.25	J/mol×K	1062.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-(Methylthio)benzoic acid, 2-(2-chlorophenethyl) ester.

Sources

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

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