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

InChI

InChI=1S/C16H15ClO3S/c1-21-13-8-6-12(7-9-13)16(18)20-11-10-19-15-5-3-2-4-14(15)17/h2-9H,10-11H2,1H3

InChI Key

BSMSMZBEJKVDFL-UHFFFAOYSA-N

Formula

C16H15ClO3S

SMILES

CSc1ccc(C(=O)OCCOc2ccccc2Cl)cc1

Molecular Weight¹

322.81

• 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°	-28.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-274.34	kJ/mol	Joback Calculated Property
ΔfusH°	36.80	kJ/mol	Joback Calculated Property
ΔvapH°	79.85	kJ/mol	Joback Calculated Property
log10WS	-4.91		Crippen Calculated Property
logPoct/wat	4.298		Crippen Calculated Property
McVol	230.680	ml/mol	McGowan Calculated Property
Pc	2239.76	kPa	Joback Calculated Property
Inp	[2715.00; 2715.00]
Inp	2715.00		NIST
Inp	2715.00		NIST
Tboil	833.72	K	Joback Calculated Property
Tc	1081.21	K	Joback Calculated Property
Tfus	506.67	K	Joback Calculated Property
Vc	0.861	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[619.36; 675.81]	J/mol×K	[833.72; 1081.21]
Cp,gas	619.36	J/mol×K	833.72	Joback Calculated Property
Cp,gas	632.12	J/mol×K	874.97	Joback Calculated Property
Cp,gas	643.51	J/mol×K	916.22	Joback Calculated Property
Cp,gas	653.56	J/mol×K	957.47	Joback Calculated Property
Cp,gas	662.28	J/mol×K	998.72	Joback Calculated Property
Cp,gas	669.69	J/mol×K	1039.97	Joback Calculated Property
Cp,gas	675.81	J/mol×K	1081.21	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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