Chemical Properties of 2-Butenoic acid, 2-methyl-, methyl ester (CAS 6622-76-0)

InChI

InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4-

InChI Key

YYJWBYNQJLBIGS-SNAWJCMRSA-N

Formula

C6H10O2

SMILES

C/C=C(\C)C(=O)OC

Molecular Weight¹

114.14

CAS

6622-76-0

Other Names

• Methyl 2-methyl-2-butenoate
• Methyl 2-methylbut-2-enoate
• Methyl 2-methylcrotonate

• 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).
• 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	0.3641		Relay (1.0) Calculated Property
ΔfH°gas	-364.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.56	kJ/mol	Joback Calculated Property
ΔvapH°	45.56	kJ/mol	Relay (1.0) Calculated Property
IE	9.38	eV	Relay (1.0) Calculated Property
log10WS	-1.68		Relay (1.0) Calculated Property
logPoct/wat	1.126		Crippen Calculated Property
McVol	98.540	ml/mol	McGowan Calculated Property
Pc	3333.53	kPa	Joback Calculated Property
Inp	873.00		NIST
I	[1175.00; 1184.00]
I	1175.00		NIST
I	1184.00		NIST
Tboil	401.04	K	Relay (1.0) Calculated Property
Tc	606.48	K	Relay (1.0) Calculated Property
Tfus	219.98	K	Relay (1.0) Calculated Property
Vc	0.362	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	[180.56; 234.20]	J/mol×K	[399.14; 585.46]
Cp,gas	180.56	J/mol×K	399.14	Joback Calculated Property
Cp,gas	190.56	J/mol×K	430.19	Joback Calculated Property
Cp,gas	200.13	J/mol×K	461.25	Joback Calculated Property
Cp,gas	209.26	J/mol×K	492.30	Joback Calculated Property
Cp,gas	217.98	J/mol×K	523.36	Joback Calculated Property
Cp,gas	226.29	J/mol×K	554.41	Joback Calculated Property
Cp,gas	234.20	J/mol×K	585.46	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.62]	kPa	[310.37; 416.38]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.73866e+01
Coefficient B			-4.35499e+03
Coefficient C			-5.57280e+01
Temperature range, min.			310.37
Temperature range, max.			416.38
Pvap	1.33	kPa	310.37	Calculated Property
Pvap	2.83	kPa	322.15	Calculated Property
Pvap	5.65	kPa	333.93	Calculated Property
Pvap	10.68	kPa	345.71	Calculated Property
Pvap	19.19	kPa	357.49	Calculated Property
Pvap	33.01	kPa	369.26	Calculated Property
Pvap	54.58	kPa	381.04	Calculated Property
Pvap	87.13	kPa	392.82	Calculated Property
Pvap	134.78	kPa	404.60	Calculated Property
Pvap	202.62	kPa	416.38	Calculated Property

Similar Compounds

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

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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