Chemical Properties of 2,4-Hexadienal, (E,E)- (CAS 142-83-6)

InChI

InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+

InChI Key

BATOPAZDIZEVQF-MQQKCMAXSA-N

Formula

C6H8O

SMILES

CC=CC=CC=O

Molecular Weight¹

96.13

CAS

142-83-6

Other Names

• Sorbaldehyde
• n-Hex-2,4-dienal, trans,trans-
• Hexa-2,4-dienal, (E,E)-
• Sorbic aldehyde
• 2,4-Hexadien-1-al, (E,E)-
• (E,E)-2,4-Hexadienal
• trans,trans-2,4-Hexadienal
• 2,4-(E,E)-Hexadienal
• (2E,4E)-Hexadienal
• (E)-2,(E)-4-Hexadienal
• (E,E)-Hexa-2,4-dienal
• trans,trans-Hexa-2,4-dienal
• t,t-2,4-Hexadienal
• 2,4-Hexadienal, (2E,4E)-
• hexa-2,4-dienal

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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 : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-73.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.99	kJ/mol	Joback Calculated Property
ΔvapH°	46.57	kJ/mol	Relay (1.0) Calculated Property
IE	9.22 ± 0.03	eV	NIST
log10WS	-0.86		Relay (1.0) Calculated Property
logPoct/wat	1.318		Crippen Calculated Property
McVol	88.370	ml/mol	McGowan Calculated Property
Pc	3829.28	kPa	Joback Calculated Property
Inp	[876.00; 925.00]
Inp	914.00		NIST
Inp	909.00		NIST
Inp	912.00		NIST
Inp	879.00		NIST
Inp	915.00		NIST
Inp	909.00		NIST
Inp	911.00		NIST
Inp	911.00		NIST
Inp	909.00		NIST
Inp	916.00		NIST
Inp	877.00		NIST
Inp	877.00		NIST
Inp	881.10		NIST
Inp	914.00		NIST
Inp	916.00		NIST
Inp	925.00		NIST
Inp	913.00		NIST
Inp	879.00		NIST
Inp	910.00		NIST
Inp	915.00		NIST
Inp	909.00		NIST
Inp	916.00		NIST
Inp	912.00		NIST
Inp	909.00		NIST
Inp	913.00		NIST
Inp	876.00		NIST
Inp	884.00		NIST
Inp	906.00		NIST
Inp	909.00		NIST
Inp	908.00		NIST
Inp	883.00		NIST
Inp	878.00		NIST
Inp	883.00		NIST
Inp	876.00		NIST
Inp	876.00		NIST
Inp	914.00		NIST
Inp	909.00		NIST
Inp	908.00		NIST
Inp	883.00		NIST
Inp	924.00		NIST
Inp	921.00		NIST
Inp	880.00		NIST
Inp	876.00		NIST
Inp	912.00		NIST
Inp	911.00		NIST
Inp	877.00		NIST
Inp	913.00		NIST
Inp	916.00		NIST
Inp	884.00		NIST
Inp	878.00		NIST
Inp	924.00		NIST
I	[1351.00; 1443.00]
I	1394.00		NIST
I	1400.00		NIST
I	1398.00		NIST
I	1407.00		NIST
I	1408.00		NIST
I	1411.00		NIST
I	1406.00		NIST
I	1411.00		NIST
I	1414.00		NIST
I	1428.00		NIST
I	Outlier 1441.00		NIST
I	Outlier 1443.00		NIST
I	1406.00		NIST
I	1392.00		NIST
I	1392.00		NIST
I	1395.00		NIST
I	1407.00		NIST
I	1398.00		NIST
I	1395.00		NIST
I	1409.00		NIST
I	1368.00		NIST
I	1397.00		NIST
I	1395.00		NIST
I	1402.00		NIST
I	1411.00		NIST
I	1409.00		NIST
I	Outlier 1351.00		NIST
I	Outlier 1365.00		NIST
I	1379.00		NIST
I	1397.00		NIST
I	1394.00		NIST
I	1407.00		NIST
I	1411.00		NIST
I	1406.00		NIST
I	1398.00		NIST
I	1395.00		NIST
Tboil	416.44	K	Relay (1.0) Calculated Property
Tc	622.32	K	Relay (1.0) Calculated Property
Tfus	286.81	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[109.67; 258.49]	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			-1.95300e+01
Coefficient B			5.88320e-01
Coefficient C			-4.63200e-04
Coefficient D			1.52900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	109.67	J/mol×K	273.00	Calculated Property
Cp,gas	137.40	J/mol×K	353.78	Calculated Property
Cp,gas	161.20	J/mol×K	434.56	Calculated Property
Cp,gas	181.56	J/mol×K	515.33	Calculated Property
Cp,gas	198.97	J/mol×K	596.11	Calculated Property
Cp,gas	213.89	J/mol×K	676.89	Calculated Property
Cp,gas	226.82	J/mol×K	757.67	Calculated Property
Cp,gas	238.24	J/mol×K	838.44	Calculated Property
Cp,gas	248.64	J/mol×K	919.22	Calculated Property
Cp,gas	258.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0035420; 0.0001946]	Pa×s	[189.22; 409.51]	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			-1.10363e+01
Coefficient B			1.02051e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			189.22
Temperature range, max.			409.51
η	0.0035420	Pa×s	189.22	Calculated Property
η	0.0019097	Pa×s	213.70	Calculated Property
η	0.0011690	Pa×s	238.17	Calculated Property
η	0.0007842	Pa×s	262.65	Calculated Property
η	0.0005631	Pa×s	287.13	Calculated Property
η	0.0004259	Pa×s	311.61	Calculated Property
η	0.0003355	Pa×s	336.08	Calculated Property
η	0.0002730	Pa×s	360.56	Calculated Property
η	0.0002281	Pa×s	385.04	Calculated Property
η	0.0001946	Pa×s	409.51	Calculated Property

Similar Compounds

Find more compounds similar to 2,4-Hexadienal, (E,E)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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