Chemical Properties of 2-Butenoic acid, 2-methyl- (CAS 13201-46-2)

InChI

InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)

InChI Key

UIERETOOQGIECD-UHFFFAOYSA-N

Formula

C5H8O2

SMILES

CC=C(C)C(=O)O

Molecular Weight¹

100.12

CAS

13201-46-2

Other Names

• 2-Methyl-2-butenoic acid
• 2-Methylcrotonic acid
• CH3CH=C(CH3)COOH
• Crotonic acid, 2-methyl-
• «alpha»-Methylcrotonic acid

• 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_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	0.5723		Relay (1.0) Calculated Property
ΔfG°	-281.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-404.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.74	kJ/mol	Joback Calculated Property
ΔvapH°	60.08	kJ/mol	Relay (1.0) Calculated Property
IE	9.50	eV	NIST
log10WS	-0.53		Relay (1.0) Calculated Property
logPoct/wat	1.037		Crippen Calculated Property
McVol	84.450	ml/mol	McGowan Calculated Property
Pc	4151.61	kPa	Joback Calculated Property
Inp	[921.00; 934.00]
Inp	921.00		NIST
Inp	934.00		NIST
Inp	934.00		NIST
Inp	921.00		NIST
Ip	[1808.00; 1851.00]
Ip	1851.00		NIST
Ip	1835.00		NIST
Ip	1808.00		NIST
Ip	1808.00		NIST
Ip	1808.00		NIST
Tboil	457.88	K	Relay (1.0) Calculated Property
Tc	668.38	K	Relay (1.0) Calculated Property
Tfus	[327.52; 343.00]	K
Tfus	327.52	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	343.00 ± 2.00	K	NIST
Vc	0.306	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[111.32; 257.21]	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			-1.09300e+01
Coefficient B			5.49540e-01
Coefficient C			-4.06900e-04
Coefficient D			1.25500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	111.32	J/mol×K	273.00	Calculated Property
Cp,gas	138.11	J/mol×K	353.78	Calculated Property
Cp,gas	161.34	J/mol×K	434.56	Calculated Property
Cp,gas	181.38	J/mol×K	515.33	Calculated Property
Cp,gas	198.65	J/mol×K	596.11	Calculated Property
Cp,gas	213.54	J/mol×K	676.89	Calculated Property
Cp,gas	226.44	J/mol×K	757.67	Calculated Property
Cp,gas	237.75	J/mol×K	838.44	Calculated Property
Cp,gas	247.88	J/mol×K	919.22	Calculated Property
Cp,gas	257.21	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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