Chemical Properties of Glutaric acid, butyl 2-(methylthio)phenyl ester

InChI

InChI=1S/C16H22O4S/c1-3-4-12-19-15(17)10-7-11-16(18)20-13-8-5-6-9-14(13)21-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3

InChI Key

UGQWDHANQSVOGT-UHFFFAOYSA-N

Formula

C16H22O4S

SMILES

CCCCOC(=O)CCCC(=O)Oc1ccccc1SC

Molecular Weight¹

310.41

• 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	0.8265		Relay (1.0) Calculated Property
ΔfG°	-248.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-719.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.55	kJ/mol	Joback Calculated Property
ΔvapH°	92.59	kJ/mol	Relay (1.0) Calculated Property
IE	8.03	eV	Relay (1.0) Calculated Property
log10WS	-3.77		Relay (1.0) Calculated Property
logPoct/wat	3.828		Crippen Calculated Property
McVol	243.770	ml/mol	McGowan Calculated Property
Pc	1843.58	kPa	Joback Calculated Property
Inp	[2546.00; 2546.00]
Inp	2546.00		NIST
Inp	2546.00		NIST
Tboil	628.63	K	Relay (1.0) Calculated Property
Tc	821.74	K	Relay (1.0) Calculated Property
Tfus	287.66	K	Relay (1.0) Calculated Property
Vc	0.882	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[705.15; 772.72]	J/mol×K	[818.50; 1033.67]
Cp,gas	705.15	J/mol×K	818.50	Joback Calculated Property
Cp,gas	719.27	J/mol×K	854.36	Joback Calculated Property
Cp,gas	732.24	J/mol×K	890.22	Joback Calculated Property
Cp,gas	744.06	J/mol×K	926.08	Joback Calculated Property
Cp,gas	754.75	J/mol×K	961.94	Joback Calculated Property
Cp,gas	764.30	J/mol×K	997.80	Joback Calculated Property
Cp,gas	772.72	J/mol×K	1033.67	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, butyl 2-(methylthio)phenyl ester.

Sources

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

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