Chemical Properties of Methyl 4-(methylthio)butyrate (CAS 53053-51-3)

InChI

InChI=1S/C6H12O2S/c1-8-6(7)4-3-5-9-2/h3-5H2,1-2H3

InChI Key

HQDLZISNHUMXEA-UHFFFAOYSA-N

Formula

C6H12O2S

SMILES

COC(=O)CCCSC

Molecular Weight¹

148.22

CAS

53053-51-3

Other Names

• Butanoic acid, 4-(methylthio)-, methyl ester
• Methyl 4-(methylthio)butanoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_p : 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	0.4508		Relay (1.0) Calculated Property
ΔfH°gas	-435.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.80	kJ/mol	Joback Calculated Property
ΔvapH°	60.20	kJ/mol	Relay (1.0) Calculated Property
IE	8.73	eV	Relay (1.0) Calculated Property
log10WS	-0.58		Relay (1.0) Calculated Property
logPoct/wat	1.303		Crippen Calculated Property
McVol	119.190	ml/mol	McGowan Calculated Property
Pc	3184.73	kPa	Joback Calculated Property
Inp	[1098.00; 1098.00]
Inp	1098.00		NIST
Inp	1098.00		NIST
Ip	[1617.00; 1636.00]
Ip	1636.00		NIST
Ip	1636.00		NIST
Ip	1617.00		NIST
Tboil	469.61	K	Relay (1.0) Calculated Property
Tc	667.89	K	Relay (1.0) Calculated Property
Tfus	231.35	K	Relay (1.0) Calculated Property
Vc	0.427	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[169.60; 363.57]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			4.24430e+01
Coefficient B			5.13430e-01
Coefficient C			-1.67800e-04
Coefficient D			-2.45000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	169.60	J/mol×K	273.00	Calculated Property
Cp,gas	202.00	J/mol×K	353.78	Calculated Property
Cp,gas	231.86	J/mol×K	434.56	Calculated Property
Cp,gas	259.12	J/mol×K	515.33	Calculated Property
Cp,gas	283.69	J/mol×K	596.11	Calculated Property
Cp,gas	305.50	J/mol×K	676.89	Calculated Property
Cp,gas	324.47	J/mol×K	757.67	Calculated Property
Cp,gas	340.52	J/mol×K	838.44	Calculated Property
Cp,gas	353.58	J/mol×K	919.22	Calculated Property
Cp,gas	363.57	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methyl 4-(methylthio)butyrate.

Sources

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

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