Chemical Properties of Benzoic acid, 4-(methylthio)-, 2-methylpropyl ester

InChI

InChI=1S/C12H16O2S/c1-9(2)8-14-12(13)10-4-6-11(15-3)7-5-10/h4-7,9H,8H2,1-3H3

InChI Key

GRXQVDWQUNLJLH-UHFFFAOYSA-N

Formula

C12H16O2S

SMILES

CSc1ccc(C(=O)OCC(C)C)cc1

Molecular Weight¹

224.32

• 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	0.5851		Relay (... Calculated Property
ΔfG°	-50.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-349.79	kJ/mol	Relay (... Calculated Property
ΔfusH°	23.88	kJ/mol	Joback Calculated Property
ΔvapH°	76.84	kJ/mol	Relay (... Calculated Property
IE	8.49	eV	Relay (... Calculated Property
log10WS	-4.24		Relay (... Calculated Property
logPoct/wat	3.221		Crippen Calculated Property
McVol	179.970	ml/mol	McGowan Calculated Property
Pc	2543.05	kPa	Joback Calculated Property
Inp	[1815.00; 1815.00]
Inp	1815.00		NIST
Inp	1815.00		NIST
Tboil	586.56	K	Relay (... Calculated Property
Tc	756.78	K	Relay (... Calculated Property
Tfus	308.51	K	Relay (... Calculated Property
Vc	0.638	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[448.59; 524.75]	J/mol×K	[650.25; 878.49]
Cp,gas	448.59	J/mol×K	650.25	Joback Calculated Property
Cp,gas	463.72	J/mol×K	688.29	Joback Calculated Property
Cp,gas	477.86	J/mol×K	726.33	Joback Calculated Property
Cp,gas	491.02	J/mol×K	764.37	Joback Calculated Property
Cp,gas	503.21	J/mol×K	802.41	Joback Calculated Property
Cp,gas	514.45	J/mol×K	840.45	Joback Calculated Property
Cp,gas	524.75	J/mol×K	878.49	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-(methylthio)-, 2-methylpropyl ester.

Sources

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

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