Chemical Properties of 2-Butenoic acid, methyl ester, (E)- (CAS 623-43-8)

InChI

InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+

InChI Key

MCVVUJPXSBQTRZ-ONEGZZNKSA-N

Formula

C5H8O2

SMILES

CC=CC(=O)OC

Molecular Weight¹

100.12

CAS

623-43-8

Other Names

• (E)-2-Butenoic acid methyl ester
• (E)-CH3CH=CHC(O)OCH3
• (E)-Crotonic acid methyl ester
• 2-Butenoic acid, methyl ester, (2E)-
• Crotonic acid, methyl ester, (E)-
• Methyl (E)-2-butenoate
• Methyl 2-butenoate, (E)-
• Methyl E-crotonate
• Methyl E-propene-1-carboxylate
• Methyl crotonate
• Methyl crotonate, (E)-
• Methyl trans-2-butenoate
• Methyl trans-crotonate
• Methyl «alpha»-crotonate, trans-
• trans-2-Butenoic acid methyl ester

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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).
• P_vap : Vapor 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	0.3629		Relay (1.0) Calculated Property
PAff	851.30	kJ/mol	NIST
BasG	820.40	kJ/mol	NIST
ΔcH°liquid	-2728.00	kJ/mol	NIST
ΔfH°gas	-342.00 ± 2.00	kJ/mol	NIST
ΔfH°liquid	-383.00 ± 2.00	kJ/mol	NIST
ΔfusH°	13.28	kJ/mol	Joback Calculated Property
ΔvapH°	[41.00; 41.00]	kJ/mol
ΔvapH°	41.00 ± 1.00	kJ/mol	NIST
ΔvapH°	41.00	kJ/mol	NIST
IE	9.90	eV	Relay (1.0) Calculated Property
log10WS	-1.05		Relay (1.0) Calculated Property
logPoct/wat	0.735		Crippen Calculated Property
McVol	84.450	ml/mol	McGowan Calculated Property
Pc	3713.49	kPa	Joback Calculated Property
Inp	[726.00; 761.00]
Inp	756.00		NIST
Inp	Outlier 726.00		NIST
Inp	761.00		NIST
Inp	760.00		NIST
Inp	753.00		NIST
Inp	745.00		NIST
Inp	756.00		NIST
Inp	745.00		NIST
I	[1088.00; 1115.00]
I	1100.00		NIST
I	1094.00		NIST
I	1088.00		NIST
I	1110.00		NIST
I	1115.00		NIST
I	1102.00		NIST
I	1094.00		NIST
I	1115.00		NIST
I	1100.00		NIST
I	1108.00		NIST
I	1102.00		NIST
I	1100.00		NIST
Tboil	[392.20; 394.20]	K
Tboil	392.20	K	NIST
Tboil	394.20	K	NIST
Tc	582.40	K	Relay (1.0) Calculated Property
Tfus	233.02	K	Relay (1.0) Calculated Property
Vc	0.305	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[145.13; 190.56]	J/mol×K	[376.38; 560.00]
Cp,gas	145.13	J/mol×K	376.38	Joback Calculated Property
Cp,gas	153.57	J/mol×K	406.98	Joback Calculated Property
Cp,gas	161.65	J/mol×K	437.59	Joback Calculated Property
Cp,gas	169.39	J/mol×K	468.19	Joback Calculated Property
Cp,gas	176.78	J/mol×K	498.80	Joback Calculated Property
Cp,gas	183.84	J/mol×K	529.40	Joback Calculated Property
Cp,gas	190.56	J/mol×K	560.00	Joback Calculated Property
η	[0.0002170; 0.0053690]	Pa×s	[183.36; 376.38]
η	0.0053690	Pa×s	183.36	Joback Calculated Property
η	0.0021102	Pa×s	215.53	Joback Calculated Property
η	0.0010571	Pa×s	247.70	Joback Calculated Property
η	0.0006207	Pa×s	279.87	Joback Calculated Property
η	0.0004068	Pa×s	312.04	Joback Calculated Property
η	0.0002885	Pa×s	344.21	Joback Calculated Property
η	0.0002170	Pa×s	376.38	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.62]	kPa	[296.02; 415.06]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.56634e+01
Coefficient B			-3.77162e+03
Coefficient C			-5.07240e+01
Temperature range, min.			296.02
Temperature range, max.			415.06
Pvap	1.33	kPa	296.02	Calculated Property
Pvap	2.93	kPa	309.25	Calculated Property
Pvap	5.96	kPa	322.47	Calculated Property
Pvap	11.34	kPa	335.70	Calculated Property
Pvap	20.40	kPa	348.93	Calculated Property
Pvap	34.91	kPa	362.15	Calculated Property
Pvap	57.17	kPa	375.38	Calculated Property
Pvap	90.10	kPa	388.61	Calculated Property
Pvap	137.19	kPa	401.83	Calculated Property
Pvap	202.62	kPa	415.06	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butenoic acid, methyl ester, (E)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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