Chemical Properties of 2-Butenal (CAS 4170-30-3)

InChI

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

InChI Key

MLUCVPSAIODCQM-UHFFFAOYSA-N

Formula

C4H6O

SMILES

CC=CC=O

Molecular Weight¹

70.09

CAS

4170-30-3

Other Names

• 1-Formylpropene
• 2-Butenaldehyde
• BETA-METHYLACROLEIN
• But-2-enal
• Crotonal
• Crotonaldehyde
• Crotonic aldehyde
• Crotylaldehyde
• Krotonaldehyd
• NSC 56354
• Propylene aldehyde
• Rcra waste number U053
• TRANS-2-BUTENAL
• UN 1143
• «beta»-Methylacrolein

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas 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_fH°_liquid : Liquid phase 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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• NFPA Safety : NFPA Safety Rating.
• P_c : Critical Pressure (kPa).
• ρ_c : Critical density (kg/m³).
• 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
PAff	830.80	kJ/mol	NIST
BasG	799.00	kJ/mol	NIST
ΔcH°liquid	[-2287.40; -2284.70]	kJ/mol
ΔcH°liquid	-2284.70 ± 2.30	kJ/mol	NIST
ΔcH°liquid	-2287.40 ± 0.40	kJ/mol	NIST
ΔfG°	-36.50	kJ/mol	Joback Calculated Property
ΔfH°gas	[-109.70; -100.50]	kJ/mol
ΔfH°gas	-109.70 ± 2.40	kJ/mol	NIST
ΔfH°gas	-106.90	kJ/mol	NIST
ΔfH°gas	-100.50 ± 1.50	kJ/mol	NIST
ΔfH°liquid	[-146.90; -138.60]	kJ/mol
ΔfH°liquid	-146.90 ± 2.40	kJ/mol	NIST
ΔfH°liquid	-144.10 ± 0.40	kJ/mol	NIST
ΔfH°liquid	-138.60 ± 1.90	kJ/mol	NIST
ΔfusH°	8.61	kJ/mol	Joback Calculated Property
ΔvapH°	[37.20; 38.10]	kJ/mol
ΔvapH°	37.30 ± 0.40	kJ/mol	NIST
ΔvapH°	37.20	kJ/mol	NIST
ΔvapH°	37.30 ± 0.40	kJ/mol	NIST
ΔvapH°	38.00 ± 0.80	kJ/mol	NIST
ΔvapH°	38.10	kJ/mol	NIST
IE	[9.73; 9.86]	eV
IE	9.75	eV	NIST
IE	9.73 ± 0.01	eV	NIST
IE	9.86 ± 0.03	eV	NIST
log10WS	[0.32; 0.32]
log10WS	0.32		Aq. Solubility Prediction
log10WS	0.32		Estimated Solubility
logPoct/wat	0.761		Crippen Calculated Property
McVol	64.490	ml/mol	McGowan Calculated Property
NFPA Fire	3		KDB
NFPA Health	3		KDB
NFPA Safety	2		KDB
Pc	5496.90 ± 1.00	kPa	NIST
ρc	293.00 ± 2.80	kg/m3	NIST
Inp	[600.00; 657.00]
Inp	627.00		NIST
Inp	623.00		NIST
Inp	624.00		NIST
Inp	626.00		NIST
Inp	615.00		NIST
Inp	621.00		NIST
Inp	631.00		NIST
Inp	619.00		NIST
Inp	630.00		NIST
Inp	647.00		NIST
Inp	632.00		NIST
Inp	645.00		NIST
Inp	618.00		NIST
Inp	657.00		NIST
Inp	657.00		NIST
Inp	627.00		NIST
Inp	640.00		NIST
Inp	623.00		NIST
Inp	648.00		NIST
Inp	629.00		NIST
Inp	655.00		NIST
Inp	622.00		NIST
Inp	640.00		NIST
Inp	610.00		NIST
Inp	Outlier 600.00		NIST
Inp	636.00		NIST
Inp	630.00		NIST
Inp	627.00		NIST
Inp	621.00		NIST
Inp	640.00		NIST
Ip	[1024.00; 1086.20]
Ip	Outlier 1086.20		NIST
Ip	1061.50		NIST
Ip	1069.30		NIST
Ip	1077.10		NIST
Ip	1059.00		NIST
Ip	1051.00		NIST
Ip	1042.00		NIST
Ip	1042.00		NIST
Ip	1050.00		NIST
Ip	1024.00		NIST
Ip	1041.00		NIST
Ip	1043.00		NIST
Ip	1056.00		NIST
Ip	1049.00		NIST
Ip	1042.00		NIST
Ip	1042.00		NIST
Ip	1047.00		NIST
Ip	1038.00		NIST
Ip	1051.00		NIST
Ip	1056.00		NIST
Ip	1038.00		NIST
Ip	Outlier 1086.20		NIST
Ip	1041.00		NIST
Tboil	[363.15; 377.20]	K
Tboil	375.50 ± 0.02	K	NIST
Tboil	375.50 ± 0.60	K	NIST
Tboil	363.15 ± 5.00	K	NIST
Tboil	377.20 ± 0.30	K	NIST
Tboil	375.30 ± 1.50	K	NIST
Tc	601.98 ± 0.10	K	NIST
Tfus	[196.70; 199.15]	K
Tfus	196.90	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	196.95	K	Aq. Solubility Prediction
Tfus	198.00 ± 5.00	K	NIST
Tfus	196.70 ± 0.50	K	NIST
Tfus	199.15 ± 1.50	K	NIST
Vc	0.238	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[35.10; 38.80]	kJ/mol	[325.00; 341.00]
ΔvapH	38.80	kJ/mol	325.00	NIST
ΔvapH	35.10 ± 0.50	kJ/mol	332.00	NIST
ΔvapH	37.30	kJ/mol	340.50	NIST
ΔvapH	36.80	kJ/mol	341.00	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	[0.0014515; 0.0001453]	Pa×s	[197.54; 421.39]	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.			197.54
Temperature range, max.			421.39
η	0.0014515	Pa×s	197.54	Calculated Property
η	0.0008941	Pa×s	222.41	Calculated Property
η	0.0006071	Pa×s	247.28	Calculated Property
η	0.0004425	Pa×s	272.16	Calculated Property
η	0.0003400	Pa×s	297.03	Calculated Property
η	0.0002722	Pa×s	321.90	Calculated Property
η	0.0002249	Pa×s	346.77	Calculated Property
η	0.0001907	Pa×s	371.64	Calculated Property
η	0.0001650	Pa×s	396.51	Calculated Property
η	0.0001453	Pa×s	421.39	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butenal.

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
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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