Chemical Properties of Benzoic acid, 3-(butylthio)-, butyl ester

InChI

InChI=1S/C15H22O2S/c1-3-5-10-17-15(16)13-8-7-9-14(12-13)18-11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3

InChI Key

NQFXAYBKSZIXFG-UHFFFAOYSA-N

Formula

C15H22O2S

SMILES

CCCCOC(=O)c1cccc(SCCCC)c1

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	0.7205		Relay (1.0) Calculated Property
ΔfG°	-22.60	kJ/mol	Joback Calculated Property
ΔfH°gas	-403.39	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.17	kJ/mol	Joback Calculated Property
ΔvapH°	86.22	kJ/mol	Relay (1.0) Calculated Property
IE	8.31	eV	Relay (1.0) Calculated Property
log10WS	-5.48		Relay (1.0) Calculated Property
logPoct/wat	4.536		Crippen Calculated Property
McVol	222.240	ml/mol	McGowan Calculated Property
Pc	1925.36	kPa	Joback Calculated Property
Inp	[2049.00; 2049.00]
Inp	2049.00		NIST
Inp	2049.00		NIST
Tboil	619.74	K	Relay (1.0) Calculated Property
Tc	796.20	K	Relay (1.0) Calculated Property
Tfus	249.69	K	Relay (1.0) Calculated Property
Vc	0.809	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[605.72; 687.16]	J/mol×K	[719.33; 932.35]
Cp,gas	605.72	J/mol×K	719.33	Joback Calculated Property
Cp,gas	621.83	J/mol×K	754.83	Joback Calculated Property
Cp,gas	636.90	J/mol×K	790.34	Joback Calculated Property
Cp,gas	650.95	J/mol×K	825.84	Joback Calculated Property
Cp,gas	663.99	J/mol×K	861.34	Joback Calculated Property
Cp,gas	676.06	J/mol×K	896.85	Joback Calculated Property
Cp,gas	687.16	J/mol×K	932.35	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3-(butylthio)-, butyl ester.

Sources

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

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