Chemical Properties of 3-(Methylthio)propanoic acid ethyl ester (CAS 13327-56-5)

InChI

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

InChI Key

YSNWHRKJEKWJNY-UHFFFAOYSA-N

Formula

C6H12O2S

SMILES

CCOC(=O)CCSC

Molecular Weight¹

148.22

CAS

13327-56-5

Other Names

• Ethyl 3-(methylthio)propionate
• Propanoic acid, 3-(methylthio)-, ethyl ester
• Ethyl «beta»-methylthiopropionate
• Propionic acid, 3-(methylthio)-, ethyl ester
• 3-(Methylthio)propionic acid ethylester
• Ethyl methylthiopropanoate
• Ethyl 3-(methylsulfanyl)propanoate
• Ethyl 3-methylthiopropanoate

• 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	0.4378		Relay (1.0) Calculated Property
ΔfG°	-277.61	kJ/mol	Joback Calculated Property
ΔfH°gas	-453.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.80	kJ/mol	Joback Calculated Property
ΔvapH°	56.09	kJ/mol	Relay (1.0) Calculated Property
IE	8.87	eV	Relay (1.0) Calculated Property
log10WS	-0.52		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	[1069.00; 1105.00]
Inp	1072.00		NIST
Inp	1069.00		NIST
Inp	1072.00		NIST
Inp	1071.00		NIST
Inp	1098.00		NIST
Inp	1098.00		NIST
Inp	1080.00		NIST
Inp	1105.00		NIST
Inp	1070.00		NIST
Inp	1070.00		NIST
Inp	1072.00		NIST
Inp	1075.00		NIST
Inp	1098.00		NIST
Inp	1105.00		NIST
Inp	1098.00		NIST
Inp	1094.00		NIST
Inp	1102.00		NIST
Inp	1078.00		NIST
Inp	1078.00		NIST
Inp	1098.00		NIST
Inp	1072.00		NIST
I	[1550.00; 1581.00]
I	1580.00		NIST
I	1560.00		NIST
I	1571.00		NIST
I	1580.00		NIST
I	1569.00		NIST
I	1562.00		NIST
I	1570.00		NIST
I	1569.00		NIST
I	1558.00		NIST
I	1561.00		NIST
I	1562.00		NIST
I	1577.00		NIST
I	1570.00		NIST
I	1557.00		NIST
I	1558.00		NIST
I	1560.00		NIST
I	1550.00		NIST
I	1551.00		NIST
I	1565.00		NIST
I	1560.00		NIST
I	1581.00		NIST
I	1560.00		NIST
I	1565.00		NIST
I	1562.00		NIST
I	1561.00		NIST
Tboil	466.05	K	Relay (1.0) Calculated Property
Tc	659.46	K	Relay (1.0) Calculated Property
Tfus	223.49	K	Relay (1.0) Calculated Property
Vc	0.433	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[242.06; 301.17]	J/mol×K	[463.88; 660.02]
Cp,gas	242.06	J/mol×K	463.88	Joback Calculated Property
Cp,gas	253.02	J/mol×K	496.57	Joback Calculated Property
Cp,gas	263.54	J/mol×K	529.26	Joback Calculated Property
Cp,gas	273.63	J/mol×K	561.95	Joback Calculated Property
Cp,gas	283.26	J/mol×K	594.64	Joback Calculated Property
Cp,gas	292.45	J/mol×K	627.33	Joback Calculated Property
Cp,gas	301.17	J/mol×K	660.02	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-(Methylthio)propanoic acid ethyl ester.

Sources

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

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