Chemical Properties of Ethyl (methylthio)acetate (CAS 4455-13-4)

InChI

InChI=1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3

InChI Key

MDIAKIHKBBNYHF-UHFFFAOYSA-N

Formula

C5H10O2S

SMILES

CCOC(=O)CSC

Molecular Weight¹

134.20

CAS

4455-13-4

Other Names

• Ethyl «alpha»(methylthio)acetate
• Methylthioacetic acid ethyl ester
• Acetic acid, (methylthio)-, ethyl ester
• Ethyl 2-(methylthio)acetate
• Methylsulfanyl-acetic acid ethyl ester

• 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_boilr : Boiling point at reduced pressure (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
ΔfG°	-209.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-349.46	kJ/mol	Joback Calculated Property
ΔfusH°	15.62	kJ/mol	Joback Calculated Property
ΔvapH°	42.70	kJ/mol	Joback Calculated Property
IE	8.65	eV	NIST
log10WS	-0.66		Crippen Calculated Property
logPoct/wat	0.913		Crippen Calculated Property
McVol	105.100	ml/mol	McGowan Calculated Property
Pc	3740.80	kPa	Joback Calculated Property
Inp	[952.00; 1006.00]
Inp	Outlier 952.00		NIST
Inp	1006.00		NIST
Inp	981.00		NIST
Inp	990.00		NIST
Inp	979.00		NIST
Inp	989.00		NIST
Inp	990.00		NIST
Inp	981.00		NIST
Inp	996.00		NIST
I	[1418.00; 1484.00]
I	Outlier 1484.00		NIST
I	1430.00		NIST
I	1452.00		NIST
I	1451.00		NIST
I	1436.00		NIST
I	1447.00		NIST
I	1434.00		NIST
I	1438.00		NIST
I	1418.00		NIST
I	1418.00		NIST
I	1447.00		NIST
I	1439.00		NIST
I	1450.00		NIST
Tboil	458.87	K	Joback Calculated Property
Tc	660.77	K	Joback Calculated Property
Tfus	252.67	K	Joback Calculated Property
Vc	0.394	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[205.45; 256.60]	J/mol×K	[458.87; 660.77]
Cp,gas	205.45	J/mol×K	458.87	Joback Calculated Property
Cp,gas	214.81	J/mol×K	492.52	Joback Calculated Property
Cp,gas	223.85	J/mol×K	526.17	Joback Calculated Property
Cp,gas	232.56	J/mol×K	559.82	Joback Calculated Property
Cp,gas	240.93	J/mol×K	593.47	Joback Calculated Property
Cp,gas	248.95	J/mol×K	627.12	Joback Calculated Property
Cp,gas	256.60	J/mol×K	660.77	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Ethyl (methylthio)acetate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.