Chemical Properties of 2-Butenal, (E)- (CAS 123-73-9)

InChI

InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+

InChI Key

MLUCVPSAIODCQM-NSCUHMNNSA-N

Formula

C4H6O

SMILES

CC=CC=O

Molecular Weight¹

70.09

CAS

123-73-9

Other Names

• (E)-2-butenal
• (E)-But-2-enal
• (E)-Crotonaldehyde
• 2-Butenal, (2E)-
• Aldehyde crotonique
• But-(E)-2-enal
• Crotonal
• Crotonaldehyde
• Crotonaldehyde, (E)-
• E-Crotonic aldehyde
• E-Crotylaldehyde
• NCI-C56279
• Rcra waste number U053
• Topanel
• Topanel CA
• t-2-Butenal
• trans-2-butenal
• trans-Crotonal
• trans-crotonaldehyde
• «beta»-Methyl acrolein, trans

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_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	0.3006		Relay (1.0) Calculated Property
ΔfG°	-36.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-101.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	8.61	kJ/mol	Joback Calculated Property
ΔvapH°	36.90	kJ/mol	Relay (1.0) Calculated Property
IE	9.73	eV	NIST
log10WS	0.23		Relay (1.0) Calculated Property
logPoct/wat	0.761		Crippen Calculated Property
McVol	64.490	ml/mol	McGowan Calculated Property
Pc	4590.15	kPa	Joback Calculated Property
Inp	[615.00; 665.00]
Inp	645.00		NIST
Inp	648.00		NIST
Inp	624.00		NIST
Inp	645.00		NIST
Inp	644.00		NIST
Inp	658.00		NIST
Inp	665.00		NIST
Inp	619.00		NIST
Inp	624.00		NIST
Inp	657.00		NIST
Inp	615.00		NIST
Inp	639.00		NIST
Inp	650.00		NIST
Inp	622.00		NIST
Inp	645.00		NIST
Inp	648.00		NIST
Ip	[1002.00; 1084.00]
Ip	1050.00		NIST
Ip	Outlier 1002.00		NIST
Ip	1046.00		NIST
Ip	1046.00		NIST
Ip	1046.00		NIST
Ip	1046.00		NIST
Ip	1034.00		NIST
Ip	1044.00		NIST
Ip	1047.00		NIST
Ip	1043.00		NIST
Ip	1036.00		NIST
Ip	1056.00		NIST
Ip	1037.00		NIST
Ip	1035.00		NIST
Ip	1033.00		NIST
Ip	1037.00		NIST
Ip	1032.00		NIST
Ip	1012.00		NIST
Ip	1034.00		NIST
Ip	1040.00		NIST
Ip	1050.00		NIST
Ip	Outlier 1084.00		NIST
Ip	1023.00		NIST
Ip	1038.00		NIST
Ip	1035.00		NIST
Ip	1044.00		NIST
Ip	1043.00		NIST
Tboil	[375.15; 377.70]	K
Tboil	377.70	K	NIST
Tboil	375.35	K	NIST
Tboil	375.15 ± 2.00	K	NIST
Tc	585.41	K	Relay (1.0) Calculated Property
Tfus	[196.55; 198.15]	K
Tfus	198.15	K	NIST
Tfus	196.55 ± 0.20	K	NIST
Vc	0.238	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[148.60; 148.60]	J/mol×K	[298.35; 298.35]
Cp,liquid	148.60	J/mol×K	298.35	NIST
Cp,liquid	148.60	J/mol×K	298.35	NIST
ΔvapH	[32.10; 36.60]	kJ/mol	[362.50; 362.50]
ΔvapH	36.60 ± 0.10	kJ/mol	362.50	NIST
ΔvapH	34.50 ± 0.20	kJ/mol	362.50	NIST
ΔvapH	32.10 ± 0.50	kJ/mol	362.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[81.25; 185.89]	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			-3.53000e+00
Coefficient B			3.78320e-01
Coefficient C			-2.70600e-04
Coefficient D			8.17000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	81.25	J/mol×K	273.00	Calculated Property
Cp,gas	100.06	J/mol×K	353.78	Calculated Property
Cp,gas	116.48	J/mol×K	434.56	Calculated Property
Cp,gas	130.75	J/mol×K	515.33	Calculated Property
Cp,gas	143.14	J/mol×K	596.11	Calculated Property
Cp,gas	153.91	J/mol×K	676.89	Calculated Property
Cp,gas	163.31	J/mol×K	757.67	Calculated Property
Cp,gas	171.60	J/mol×K	838.44	Calculated Property
Cp,gas	179.04	J/mol×K	919.22	Calculated Property
Cp,gas	185.89	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014576; 0.0001942]	Pa×s	[197.35; 368.68]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.08682e+01
Coefficient B			8.55950e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			197.35
Temperature range, max.			368.68
η	0.0014576	Pa×s	197.35	Calculated Property
η	0.0009952	Pa×s	216.39	Calculated Property
η	0.0007228	Pa×s	235.42	Calculated Property
η	0.0005506	Pa×s	254.46	Calculated Property
η	0.0004357	Pa×s	273.50	Calculated Property
η	0.0003554	Pa×s	292.53	Calculated Property
η	0.0002972	Pa×s	311.57	Calculated Property
η	0.0002537	Pa×s	330.61	Calculated Property
η	0.0002204	Pa×s	349.64	Calculated Property
η	0.0001942	Pa×s	368.68	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[276.89; 402.60]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.45589e+01
Coefficient B			-3.30226e+03
Coefficient C			-4.54980e+01
Temperature range, min.			276.89
Temperature range, max.			402.60
Pvap	1.33	kPa	276.89	Calculated Property
Pvap	3.00	kPa	290.86	Calculated Property
Pvap	6.20	kPa	304.83	Calculated Property
Pvap	11.89	kPa	318.79	Calculated Property
Pvap	21.40	kPa	332.76	Calculated Property
Pvap	36.46	kPa	346.73	Calculated Property
Pvap	59.27	kPa	360.70	Calculated Property
Pvap	92.45	kPa	374.66	Calculated Property
Pvap	139.08	kPa	388.63	Calculated Property
Pvap	202.65	kPa	402.60	Calculated Property

Similar Compounds

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

Mixtures

• Carbon monoxide + 2-Butenal, (E)-
• 2-Butenal, (E)- + Water

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Measurement of activity coefficient at infinite dilution for some bio-oil components in water and mass transfer study of bubbles in the dilutor.
• Solubility of carbon monoxide in bio-oil compounds
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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