Chemical Properties of 2,4-Hexadienoic acid, ethyl ester, (2E,4E)- (CAS 2396-84-1)

InChI

InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+

InChI Key

OZZYKXXGCOLLLO-TWTPFVCWSA-N

Formula

C8H12O2

SMILES

CC=CC=CC(=O)OCC

Molecular Weight¹

140.18

CAS

2396-84-1

Other Names

• Sorbic acid, ethyl ester
• Ethyl sorbate
• Ethyl 2,4-hexadienoate, (E,E)-
• 2,4-Hexadienoic acid, ethyl ester, (E,E)-
• Ethylhexa-2,4-dienoate, (trans,trans)-
• (E,E)-Ethyl 2,4-hexadienoate
• Ethyl (2E,4E)-2,4-hexadienoate
• (E,E)-2,4-hexadienoic acid ethyl ester
• NSC 8874
• 2,4-Hexadienoic acid, ethyl ester
• Ethyl 2,4-hexadienoate
• Ethyl hexa-2,4-dienoate

• ω : Acentric Factor.
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4040		Relay (1.0) Calculated Property
ΔfH°gas	-343.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.25	kJ/mol	Joback Calculated Property
ΔvapH°	52.70	kJ/mol	Relay (1.0) Calculated Property
IE	8.80	eV	Relay (1.0) Calculated Property
log10WS	-2.38		Relay (1.0) Calculated Property
logPoct/wat	1.682		Crippen Calculated Property
McVol	122.420	ml/mol	McGowan Calculated Property
Pc	2838.39	kPa	Joback Calculated Property
Inp	[1066.00; 1111.00]
Inp	1089.00		NIST
Inp	1093.00		NIST
Inp	1071.00		NIST
Inp	1075.00		NIST
Inp	1093.00		NIST
Inp	1103.00		NIST
Inp	Outlier 1111.00		NIST
Inp	1067.00		NIST
Inp	1075.00		NIST
Inp	1070.00		NIST
Inp	1072.00		NIST
Inp	1075.00		NIST
Inp	1095.00		NIST
Inp	1066.00		NIST
Inp	1075.00		NIST
Inp	1095.00		NIST
I	[1490.00; 1505.00]
I	1490.00		NIST
I	1501.00		NIST
I	1505.00		NIST
I	1501.00		NIST
I	1505.00		NIST
I	1490.00		NIST
I	1505.00		NIST
Tboil	468.70	K	NIST
Tc	625.92	K	Relay (1.0) Calculated Property
Tfus	290.42	K	Relay (1.0) Calculated Property
Vc	0.434	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[163.52; 379.00]	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			-7.33900e+00
Coefficient B			7.49040e-01
Coefficient C			-4.84400e-04
Coefficient D			1.21700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	163.52	J/mol×K	273.00	Calculated Property
Cp,gas	202.42	J/mol×K	353.78	Calculated Property
Cp,gas	236.67	J/mol×K	434.56	Calculated Property
Cp,gas	266.68	J/mol×K	515.33	Calculated Property
Cp,gas	292.82	J/mol×K	596.11	Calculated Property
Cp,gas	315.48	J/mol×K	676.89	Calculated Property
Cp,gas	335.04	J/mol×K	757.67	Calculated Property
Cp,gas	351.89	J/mol×K	838.44	Calculated Property
Cp,gas	366.42	J/mol×K	919.22	Calculated Property
Cp,gas	379.00	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0055101; 0.0001697]	Pa×s	[212.09; 446.56]	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			-1.18301e+01
Coefficient B			1.40592e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			212.09
Temperature range, max.			446.56
η	0.0055101	Pa×s	212.09	Calculated Property
η	0.0026682	Pa×s	238.14	Calculated Property
η	0.0014907	Pa×s	264.19	Calculated Property
η	0.0009246	Pa×s	290.25	Calculated Property
η	0.0006204	Pa×s	316.30	Calculated Property
η	0.0004424	Pa×s	342.35	Calculated Property
η	0.0003309	Pa×s	368.40	Calculated Property
η	0.0002572	Pa×s	394.45	Calculated Property
η	0.0002062	Pa×s	420.51	Calculated Property
η	0.0001697	Pa×s	446.56	Calculated Property

Similar Compounds

Find more compounds similar to 2,4-Hexadienoic acid, ethyl ester, (2E,4E)-.

Sources

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

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