Chemical Properties of 4-(Methylthio)benzoic acid, 3-chlorobenzyl ester

InChI

InChI=1S/C15H13ClO2S/c1-19-14-7-5-12(6-8-14)15(17)18-10-11-3-2-4-13(16)9-11/h2-9H,10H2,1H3

InChI Key

SVXKXQHRVSGYOJ-UHFFFAOYSA-N

Formula

C15H13ClO2S

SMILES

CSc1ccc(C(=O)OCc2cccc(Cl)c2)cc1

Molecular Weight¹

292.78

• 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°	68.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-121.48	kJ/mol	Joback Calculated Property
ΔfusH°	33.02	kJ/mol	Joback Calculated Property
ΔvapH°	75.22	kJ/mol	Joback Calculated Property
log10WS	-5.25		Crippen Calculated Property
logPoct/wat	4.419		Crippen Calculated Property
McVol	210.720	ml/mol	McGowan Calculated Property
Pc	2500.00	kPa	Joback Calculated Property
Inp	[2513.00; 2513.00]
Inp	2513.00		NIST
Inp	2513.00		NIST
Tboil	788.42	K	Joback Calculated Property
Tc	1044.88	K	Joback Calculated Property
Tfus	473.17	K	Joback Calculated Property
Vc	0.786	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[539.93; 599.81]	J/mol×K	[788.42; 1044.88]
Cp,gas	539.93	J/mol×K	788.42	Joback Calculated Property
Cp,gas	553.03	J/mol×K	831.16	Joback Calculated Property
Cp,gas	564.83	J/mol×K	873.91	Joback Calculated Property
Cp,gas	575.37	J/mol×K	916.65	Joback Calculated Property
Cp,gas	584.69	J/mol×K	959.39	Joback Calculated Property
Cp,gas	592.82	J/mol×K	1002.14	Joback Calculated Property
Cp,gas	599.81	J/mol×K	1044.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-(Methylthio)benzoic acid, 3-chlorobenzyl ester.

Sources

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

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