Chemical Properties of 2-Propenoic acid, 3-(methylthio)-, methyl ester (CAS 13733-57-8)

InChI

InChI=1S/C5H8O2S/c1-7-5(6)3-4-8-2/h3-4H,1-2H3/b4-3-

InChI Key

KAFIOMPFBSDFPP-ARJAWSKDSA-N

Formula

C5H8O2S

SMILES

COC(=O)C=CSC

Molecular Weight¹

132.18

CAS

13733-57-8

Other Names

• Methyl 3-(methylthio)-2-propenoate
• Methyl 3-(methylsulfanyl)-2-propenoate

• 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	0.3681		Relay (1.0) Calculated Property
ΔfH°gas	-326.98	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.41	kJ/mol	Joback Calculated Property
ΔvapH°	57.62	kJ/mol	Relay (1.0) Calculated Property
IE	8.59	eV	Relay (1.0) Calculated Property
log10WS	-1.22		Relay (1.0) Calculated Property
logPoct/wat	1.036		Crippen Calculated Property
McVol	100.800	ml/mol	McGowan Calculated Property
Pc	3791.65	kPa	Joback Calculated Property
Inp	[1063.00; 1063.00]
Inp	1063.00		NIST
Inp	1063.00		NIST
Ip	1647.00		NIST
Tboil	452.05	K	Relay (1.0) Calculated Property
Tc	641.47	K	Relay (1.0) Calculated Property
Tfus	254.30	K	Relay (1.0) Calculated Property
Vc	0.348	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	[134.39; 281.40]	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			2.91700e+01
Coefficient B			4.38430e-01
Coefficient C			-1.97200e-04
Coefficient D			1.10000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	134.39	J/mol×K	273.00	Calculated Property
Cp,gas	160.08	J/mol×K	353.78	Calculated Property
Cp,gas	183.36	J/mol×K	434.56	Calculated Property
Cp,gas	204.24	J/mol×K	515.33	Calculated Property
Cp,gas	222.78	J/mol×K	596.11	Calculated Property
Cp,gas	239.00	J/mol×K	676.89	Calculated Property
Cp,gas	252.93	J/mol×K	757.67	Calculated Property
Cp,gas	264.62	J/mol×K	838.44	Calculated Property
Cp,gas	274.10	J/mol×K	919.22	Calculated Property
Cp,gas	281.40	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Propenoic acid, 3-(methylthio)-, methyl ester.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.