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

InChI

InChI=1S/C15H22O2S/c1-11(2)9-17-15(16)13-7-5-6-8-14(13)18-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3

InChI Key

DGVNKUKXMRWPMP-UHFFFAOYSA-N

Formula

C15H22O2S

SMILES

CC(C)COC(=O)c1ccccc1SCC(C)C

Molecular Weight¹

266.40

• 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	0.6498		Relay (1.0) Calculated Property
ΔfG°	-27.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-423.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.13	kJ/mol	Joback Calculated Property
ΔvapH°	80.19	kJ/mol	Relay (1.0) Calculated Property
IE	8.21	eV	Relay (1.0) Calculated Property
log10WS	-5.14		Relay (1.0) Calculated Property
logPoct/wat	4.247		Crippen Calculated Property
McVol	222.240	ml/mol	McGowan Calculated Property
Pc	1952.68	kPa	Joback Calculated Property
Inp	[1911.00; 1911.00]
Inp	1911.00		NIST
Inp	1911.00		NIST
Tboil	603.71	K	Relay (1.0) Calculated Property
Tc	788.09	K	Relay (1.0) Calculated Property
Tfus	261.56	K	Relay (1.0) Calculated Property
Vc	0.800	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[606.78; 690.43]	J/mol×K	[718.45; 939.03]
Cp,gas	606.78	J/mol×K	718.45	Joback Calculated Property
Cp,gas	623.50	J/mol×K	755.21	Joback Calculated Property
Cp,gas	639.07	J/mol×K	791.98	Joback Calculated Property
Cp,gas	653.53	J/mol×K	828.74	Joback Calculated Property
Cp,gas	666.90	J/mol×K	865.51	Joback Calculated Property
Cp,gas	679.19	J/mol×K	902.27	Joback Calculated Property
Cp,gas	690.43	J/mol×K	939.03	Joback Calculated Property

Similar Compounds

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

Sources

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

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