Chemical Properties of Ethyl 4-(methylthio)butanoate (CAS 22014-48-8)

InChI

InChI=1S/C7H14O2S/c1-3-9-7(8)5-4-6-10-2/h3-6H2,1-2H3

InChI Key

QNLREUZIHJHXRK-UHFFFAOYSA-N

Formula

C7H14O2S

SMILES

CCOC(=O)CCCSC

Molecular Weight¹

162.25

CAS

22014-48-8

Other Names

• ethyl 4-(methylthio)butyrate

• 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.
• I : 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	0.4868		Relay (1.0) Calculated Property
ΔfG°	-269.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-475.99	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.38	kJ/mol	Joback Calculated Property
ΔvapH°	59.33	kJ/mol	Relay (1.0) Calculated Property
IE	8.60	eV	Relay (1.0) Calculated Property
log10WS	-0.94		Relay (1.0) Calculated Property
logPoct/wat	1.693		Crippen Calculated Property
McVol	133.280	ml/mol	McGowan Calculated Property
Pc	2865.80	kPa	Joback Calculated Property
Inp	[1176.00; 1176.00]
Inp	1176.00		NIST
Inp	1176.00		NIST
I	[1652.00; 1652.00]
I	1652.00		NIST
I	1652.00		NIST
Tboil	483.82	K	Relay (1.0) Calculated Property
Tc	674.59	K	Relay (1.0) Calculated Property
Tfus	230.52	K	Relay (1.0) Calculated Property
Vc	0.486	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[283.59; 348.72]	J/mol×K	[486.76; 680.56]
Cp,gas	283.59	J/mol×K	486.76	Joback Calculated Property
Cp,gas	295.72	J/mol×K	519.06	Joback Calculated Property
Cp,gas	307.34	J/mol×K	551.36	Joback Calculated Property
Cp,gas	318.45	J/mol×K	583.66	Joback Calculated Property
Cp,gas	329.05	J/mol×K	615.96	Joback Calculated Property
Cp,gas	339.14	J/mol×K	648.26	Joback Calculated Property
Cp,gas	348.72	J/mol×K	680.56	Joback Calculated Property

Similar Compounds

Find more compounds similar to Ethyl 4-(methylthio)butanoate.

Sources

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

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