Chemical Properties of Benzoic acid, 2-(3-methylbutyl)thio-, 3-methylbutyl ester

InChI

InChI=1S/C17H26O2S/c1-13(2)9-11-19-17(18)15-7-5-6-8-16(15)20-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3

InChI Key

XIVSSDVEKZKUKP-UHFFFAOYSA-N

Formula

C17H26O2S

SMILES

CC(C)CCOC(=O)c1ccccc1SCCC(C)C

Molecular Weight¹

294.45

• 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°	-10.64	kJ/mol	Joback Calculated Property
ΔfH°gas	-382.64	kJ/mol	Joback Calculated Property
ΔfusH°	33.31	kJ/mol	Joback Calculated Property
ΔvapH°	71.57	kJ/mol	Joback Calculated Property
log10WS	-5.32		Crippen Calculated Property
logPoct/wat	5.028		Crippen Calculated Property
McVol	250.420	ml/mol	McGowan Calculated Property
Pc	1659.19	kPa	Joback Calculated Property
Inp	[2109.00; 2109.00]
Inp	2109.00		NIST
Inp	2109.00		NIST
Tboil	764.21	K	Joback Calculated Property
Tc	978.68	K	Joback Calculated Property
Tfus	396.85	K	Joback Calculated Property
Vc	0.946	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[717.88; 803.63]	J/mol×K	[764.21; 978.68]
Cp,gas	717.88	J/mol×K	764.21	Joback Calculated Property
Cp,gas	735.04	J/mol×K	799.95	Joback Calculated Property
Cp,gas	751.02	J/mol×K	835.70	Joback Calculated Property
Cp,gas	765.84	J/mol×K	871.44	Joback Calculated Property
Cp,gas	779.53	J/mol×K	907.19	Joback Calculated Property
Cp,gas	792.12	J/mol×K	942.93	Joback Calculated Property
Cp,gas	803.63	J/mol×K	978.68	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-(3-methylbutyl)thio-, 3-methylbutyl ester.

Sources

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

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