Chemical Properties of 2-Butenal, 2-methyl-, (E)- (CAS 497-03-0)

InChI

InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3-

InChI Key

ACWQBUSCFPJUPN-HYXAFXHYSA-N

Formula

C5H8O

SMILES

CC=C(C)C=O

Molecular Weight¹

84.12

CAS

497-03-0

Other Names

• (2E)-2-Methyl-2-butenal
• (E)-2-Methylbut-2-enal
• 2-Butenal, 2-methyl-, (2E)-
• 2-Methyl-(E)-2-butenal
• 2-Methyl-2(E)-butenal
• 2-Methyl-2-butenal, (E)
• 2-Methyl-2-butenal, trans
• 2-Methylbut-(E)-2-enal
• Crotonaldehyde, 2-methyl-, (E)-
• E-2-Methyl-2-butenal
• NSC 2179
• Tiglaldehyde
• Tiglaldehyde (2-Methyl-2-butenal)
• Tiglic acid aldehyde
• Tiglic aldehyde
• trans-2-Methyl-2-butenal
• trans-Tiglaldehyde

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-2879.00	kJ/mol	NIST
ΔfH°gas	-128.07	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	9.89	kJ/mol	Joback Calculated Property
ΔvapH°	39.39	kJ/mol	Relay (1.0) Calculated Property
IE	9.60	eV	NIST
logPoct/wat	1.151		Crippen Calculated Property
McVol	78.580	ml/mol	McGowan Calculated Property
Inp	[715.00; 763.00]
Inp	745.00		NIST
Inp	739.00		NIST
Inp	755.00		NIST
Inp	724.00		NIST
Inp	745.00		NIST
Inp	763.00		NIST
Inp	715.00		NIST
Inp	738.00		NIST
Inp	737.00		NIST
Inp	749.00		NIST
Inp	715.00		NIST
Inp	745.00		NIST
Inp	738.00		NIST
I	[1069.00; 1113.00]
I	1082.00		NIST
I	1107.00		NIST
I	1113.00		NIST
I	1113.00		NIST
I	1069.00		NIST
I	1082.00		NIST
I	1113.00		NIST
I	1096.00		NIST
I	1096.00		NIST
I	1101.00		NIST
I	1097.00		NIST
I	1088.00		NIST
I	1074.00		NIST
I	1075.00		NIST
I	1098.00		NIST
I	1104.00		NIST
I	1094.00		NIST
I	1091.00		NIST
I	1076.00		NIST
I	1082.00		NIST
I	1082.00		NIST
I	1069.00		NIST
I	1104.00		NIST
I	1084.00		NIST
I	1092.00		NIST
I	1090.00		NIST
I	1098.00		NIST
I	1094.00		NIST
I	1092.00		NIST
I	1076.00		NIST
I	1084.00		NIST
I	1082.00		NIST
I	1097.00		NIST
I	1104.00		NIST
I	1098.00		NIST
Tboil	381.55	K	Relay (1.0) Calculated Property
Tfus	190.94	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[130.10; 173.58]	J/mol×K	[366.70; 552.84]
Cp,gas	130.10	J/mol×K	366.70	Joback Calculated Property
Cp,gas	138.32	J/mol×K	397.72	Joback Calculated Property
Cp,gas	146.12	J/mol×K	428.75	Joback Calculated Property
Cp,gas	153.54	J/mol×K	459.77	Joback Calculated Property
Cp,gas	160.57	J/mol×K	490.80	Joback Calculated Property
Cp,gas	167.25	J/mol×K	521.82	Joback Calculated Property
Cp,gas	173.58	J/mol×K	552.84	Joback Calculated Property
ΔvapH	39.20	kJ/mol	319.00	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[337.20; 390.70]	K	[15.90; 100.00]
Tboilr	337.20	K	15.90	NIST
Tboilr	390.70	K	100.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[289.52; 415.40]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.48810e+01
Coefficient B			-3.49905e+03
Coefficient C			-4.97510e+01
Temperature range, min.			289.52
Temperature range, max.			415.40
Pvap	1.33	kPa	289.52	Calculated Property
Pvap	2.98	kPa	303.51	Calculated Property
Pvap	6.12	kPa	317.49	Calculated Property
Pvap	11.72	kPa	331.48	Calculated Property
Pvap	21.08	kPa	345.47	Calculated Property
Pvap	35.98	kPa	359.45	Calculated Property
Pvap	58.62	kPa	373.44	Calculated Property
Pvap	91.73	kPa	387.43	Calculated Property
Pvap	138.51	kPa	401.41	Calculated Property
Pvap	202.67	kPa	415.40	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butenal, 2-methyl-, (E)-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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.
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