Chemical Properties of 2-Butenoic acid, 3-methyl- (CAS 541-47-9)

InChI

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

InChI Key

YYPNJNDODFVZLE-UHFFFAOYSA-N

Formula

C5H8O2

SMILES

CC(C)=CC(=O)O

Molecular Weight¹

100.12

CAS

541-47-9

Other Names

• (CH3)2C=CHCOOH
• 3,3-Dimethylacrylic acid
• 3-Methyl-2-butenoic acid
• 3-Methylbut-2-enoic acid
• 3-Methylcrotonic acid
• 3-methyl-buten-2-oic-acid
• Crotonic acid, 3-methyl-
• Kyselina 3-methyl-2-butenova
• NSC 2549
• Senecic acid
• Senecioic acid
• «beta»,«beta»-Dimethacrylic acid
• «beta»,«beta»-Dimethylacrylic acid
• «beta»-Methylcrotonic acid
• «beta»,«beta»-Dimethacrylic acid
• «beta»,«beta»-Dimethylacrylic acid
• «beta»-Methylcrotonic acid

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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
PAff	822.90	kJ/mol	NIST
BasG	791.90	kJ/mol	NIST
ΔfG°	-202.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-303.91	kJ/mol	Joback Calculated Property
ΔfusH°	13.29	kJ/mol	Joback Calculated Property
ΔvapH°	50.19	kJ/mol	Joback Calculated Property
IE	9.63	eV	NIST
log10WS	-0.87		Crippen Calculated Property
logPoct/wat	1.037		Crippen Calculated Property
McVol	84.450	ml/mol	McGowan Calculated Property
Pc	3609.92 ± 95.00	kPa	NIST
Inp	[953.00; 1027.00]
Inp	1027.00		NIST
Inp	953.00		NIST
I	[1753.00; 1819.00]
I	1776.00		NIST
I	1801.00		NIST
I	1819.00		NIST
I	1780.00		NIST
I	1793.00		NIST
I	Outlier 1753.00		NIST
I	1774.00		NIST
I	1804.00		NIST
I	1802.00		NIST
I	1776.00		NIST
I	1802.00		NIST
Tboil	467.70	K	NIST
Tc	661.84 ± 3.00	K	NIST
Tfus	339.15	K	NIST
Vc	0.322	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[166.62; 205.63]	J/mol×K	[463.89; 647.95]
Cp,gas	166.62	J/mol×K	463.89	Joback Calculated Property
Cp,gas	174.00	J/mol×K	494.57	Joback Calculated Property
Cp,gas	181.01	J/mol×K	525.24	Joback Calculated Property
Cp,gas	187.67	J/mol×K	555.92	Joback Calculated Property
Cp,gas	193.97	J/mol×K	586.60	Joback Calculated Property
Cp,gas	199.96	J/mol×K	617.27	Joback Calculated Property
Cp,gas	205.63	J/mol×K	647.95	Joback Calculated Property
ΔvapH	57.70	kJ/mol	418.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.40; 202.65]	kPa	[343.15; 495.14]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.35120e+01
Coefficient B			-2.88724e+03
Coefficient C			-1.43060e+02
Temperature range, min.			343.15
Temperature range, max.			495.14
Pvap	0.40	kPa	343.15	Calculated Property
Pvap	1.23	kPa	360.04	Calculated Property
Pvap	3.21	kPa	376.93	Calculated Property
Pvap	7.37	kPa	393.81	Calculated Property
Pvap	15.25	kPa	410.70	Calculated Property
Pvap	28.92	kPa	427.59	Calculated Property
Pvap	51.07	kPa	444.48	Calculated Property
Pvap	84.89	kPa	461.36	Calculated Property
Pvap	134.06	kPa	478.25	Calculated Property
Pvap	202.65	kPa	495.14	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butenoic acid, 3-methyl-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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