Chemical Properties of Benzoic acid, 4-(methylthio)-, 3-methylbutyl ester

InChI

InChI=1S/C13H18O2S/c1-10(2)8-9-15-13(14)11-4-6-12(16-3)7-5-11/h4-7,10H,8-9H2,1-3H3

InChI Key

XYABSMBLDCERLF-UHFFFAOYSA-N

Formula

C13H18O2S

SMILES

CSc1ccc(C(=O)OCCC(C)C)cc1

Molecular Weight¹

238.35

• 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°	-41.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-294.80	kJ/mol	Joback Calculated Property
ΔfusH°	26.47	kJ/mol	Joback Calculated Property
ΔvapH°	63.06	kJ/mol	Joback Calculated Property
log10WS	-3.89		Crippen Calculated Property
logPoct/wat	3.611		Crippen Calculated Property
McVol	194.060	ml/mol	McGowan Calculated Property
Pc	2313.61	kPa	Joback Calculated Property
Inp	[1932.00; 1932.00]
Inp	1932.00		NIST
Inp	1932.00		NIST
Tboil	673.13	K	Joback Calculated Property
Tc	897.16	K	Joback Calculated Property
Tfus	366.77	K	Joback Calculated Property
Vc	0.728	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[499.83; 578.59]	J/mol×K	[673.13; 897.16]
Cp,gas	499.83	J/mol×K	673.13	Joback Calculated Property
Cp,gas	515.48	J/mol×K	710.47	Joback Calculated Property
Cp,gas	530.10	J/mol×K	747.81	Joback Calculated Property
Cp,gas	543.70	J/mol×K	785.14	Joback Calculated Property
Cp,gas	556.31	J/mol×K	822.48	Joback Calculated Property
Cp,gas	567.93	J/mol×K	859.82	Joback Calculated Property
Cp,gas	578.59	J/mol×K	897.16	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-(methylthio)-, 3-methylbutyl ester.

Sources

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

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