Chemical Properties of Methyl 2-(methylthio)acetate (CAS 16630-66-3)

InChI

InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3

InChI Key

HZYCAKGEXXKCDM-UHFFFAOYSA-N

Formula

C4H8O2S

SMILES

COC(=O)CSC

Molecular Weight¹

120.17

CAS

16630-66-3

Other Names

• Methyl (methylithio)acetate
• Acetic acid, (methylthio)-, methyl ester
• Methyl methylthioacetate

• 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	0.3763		Relay (1.0) Calculated Property
ΔfH°gas	-389.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.62	kJ/mol	Joback Calculated Property
ΔvapH°	50.75	kJ/mol	Relay (1.0) Calculated Property
IE	8.68	eV	Relay (1.0) Calculated Property
log10WS	-0.05		Relay (1.0) Calculated Property
logPoct/wat	0.522		Crippen Calculated Property
McVol	91.010	ml/mol	McGowan Calculated Property
Pc	4005.77	kPa	Joback Calculated Property
Inp	[855.00; 929.00]
Inp	925.00		NIST
Inp	918.00		NIST
Inp	889.00		NIST
Inp	894.00		NIST
Inp	929.00		NIST
Inp	Outlier 855.00		NIST
Inp	889.00		NIST
Inp	925.00		NIST
Inp	918.00		NIST
Ip	[1352.00; 1414.00]
Ip	1412.00		NIST
Ip	1414.00		NIST
Ip	1412.00		NIST
Ip	1402.00		NIST
Ip	1395.00		NIST
Ip	1386.00		NIST
Ip	1393.00		NIST
Ip	1352.00		NIST
Ip	1352.00		NIST
Ip	1393.00		NIST
Ip	1414.00		NIST
Ip	1386.00		NIST
Tboil	428.50	K	Relay (1.0) Calculated Property
Tc	642.64	K	Relay (1.0) Calculated Property
Tfus	217.53	K	Relay (1.0) Calculated Property
Vc	0.321	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	[127.18; 260.39]	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			4.42610e+01
Coefficient B			3.23430e-01
Coefficient C			-5.90000e-05
Coefficient D			-4.83000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	127.18	J/mol×K	273.00	Calculated Property
Cp,gas	149.16	J/mol×K	353.78	Calculated Property
Cp,gas	169.70	J/mol×K	434.56	Calculated Property
Cp,gas	188.66	J/mol×K	515.33	Calculated Property
Cp,gas	205.86	J/mol×K	596.11	Calculated Property
Cp,gas	221.18	J/mol×K	676.89	Calculated Property
Cp,gas	234.44	J/mol×K	757.67	Calculated Property
Cp,gas	245.49	J/mol×K	838.44	Calculated Property
Cp,gas	254.20	J/mol×K	919.22	Calculated Property
Cp,gas	260.39	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methyl 2-(methylthio)acetate.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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