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

• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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
ΔfG°	-57.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-218.81	kJ/mol	Joback Calculated Property
ΔfusH°	19.67	kJ/mol	Joback Calculated Property
ΔvapH°	42.47	kJ/mol	Joback Calculated Property
log10WS	-1.74		Crippen Calculated Property
logPoct/wat	1.682		Crippen Calculated Property
McVol	122.420	ml/mol	McGowan Calculated Property
Pc	2966.57	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	659.15	K	Joback Calculated Property
Tfus	241.92	K	Joback Calculated Property
Vc	0.468	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[246.65; 307.56]	J/mol×K	[467.05; 659.15]
Cp,gas	246.65	J/mol×K	467.05	Joback Calculated Property
Cp,gas	258.15	J/mol×K	499.07	Joback Calculated Property
Cp,gas	269.08	J/mol×K	531.08	Joback Calculated Property
Cp,gas	279.46	J/mol×K	563.10	Joback Calculated Property
Cp,gas	289.32	J/mol×K	595.12	Joback Calculated Property
Cp,gas	298.68	J/mol×K	627.13	Joback Calculated Property
Cp,gas	307.56	J/mol×K	659.15	Joback Calculated Property
η	[0.0001776; 0.0028027]	Pa×s	[241.92; 467.05]
η	0.0028027	Pa×s	241.92	Joback Calculated Property
η	0.0012997	Pa×s	279.44	Joback Calculated Property
η	0.0007230	Pa×s	316.96	Joback Calculated Property
η	0.0004553	Pa×s	354.49	Joback Calculated Property
η	0.0003133	Pa×s	392.01	Joback Calculated Property
η	0.0002301	Pa×s	429.53	Joback Calculated Property
η	0.0001776	Pa×s	467.05	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.