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

InChI

InChI=1S/C17H26O2S/c1-5-13(3)11-19-17(18)15-8-7-9-16(10-15)20-12-14(4)6-2/h7-10,13-14H,5-6,11-12H2,1-4H3

InChI Key

XQMMKXOIOWQZIN-UHFFFAOYSA-N

Formula

C17H26O2S

SMILES

CCC(C)COC(=O)c1cccc(SCC(C)CC)c1

Molecular Weight¹

294.45

• 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	0.7101		Relay (1.0) Calculated Property
ΔfG°	-10.64	kJ/mol	Joback Calculated Property
ΔfH°gas	-487.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.31	kJ/mol	Joback Calculated Property
ΔvapH°	87.95	kJ/mol	Relay (1.0) Calculated Property
IE	8.20	eV	Relay (1.0) Calculated Property
log10WS	-5.93		Relay (1.0) 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	[2166.00; 2166.00]
Inp	2166.00		NIST
Inp	2166.00		NIST
Tboil	633.69	K	Relay (1.0) Calculated Property
Tc	812.87	K	Relay (1.0) Calculated Property
Tfus	247.57	K	Relay (1.0) Calculated Property
Vc	0.888	m3/kmol	Relay (1.0) 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, 3-(2-methylbutyl)thio-, 2-methylbutyl ester.

Sources

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

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