Chemical Properties of 2-Hexenoic acid, 2-hexenyl ester, (E,E)- (CAS 54845-28-2)

InChI

InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7-10H,3-6,11H2,1-2H3/b9-7+,10-8+

InChI Key

QZZVRWSUQQJJOS-FIFLTTCUSA-N

Formula

C12H20O2

SMILES

CCCC=CCOC(=O)C=CCCC

Molecular Weight¹

196.29

CAS

54845-28-2

Other Names

• (E)-2-hexenyl (E)-2-hexenoate

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[248.38; 585.37]	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			-1.09750e+01
Coefficient B			1.12904e+00
Coefficient C			-7.02000e-04
Coefficient D			1.69300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	248.38	J/mol×K	273.00	Calculated Property
Cp,gas	308.09	J/mol×K	353.78	Calculated Property
Cp,gas	360.98	J/mol×K	434.56	Calculated Property
Cp,gas	407.60	J/mol×K	515.33	Calculated Property
Cp,gas	448.47	J/mol×K	596.11	Calculated Property
Cp,gas	484.12	J/mol×K	676.89	Calculated Property
Cp,gas	515.11	J/mol×K	757.67	Calculated Property
Cp,gas	541.95	J/mol×K	838.44	Calculated Property
Cp,gas	565.19	J/mol×K	919.22	Calculated Property
Cp,gas	585.37	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0047105; 0.0001567]	Pa×s	[257.17; 505.22]	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			-1.22894e+01
Coefficient B			1.78256e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			257.17
Temperature range, max.			505.22
η	0.0047105	Pa×s	257.17	Calculated Property
η	0.0024081	Pa×s	284.73	Calculated Property
η	0.0013859	Pa×s	312.29	Calculated Property
η	0.0008723	Pa×s	339.85	Calculated Property
η	0.0005886	Pa×s	367.42	Calculated Property
η	0.0004195	Pa×s	394.98	Calculated Property
η	0.0003126	Pa×s	422.54	Calculated Property
η	0.0002414	Pa×s	450.10	Calculated Property
η	0.0001921	Pa×s	477.66	Calculated Property
η	0.0001567	Pa×s	505.22	Calculated Property

Similar Compounds

Find more compounds similar to 2-Hexenoic acid, 2-hexenyl ester, (E,E)-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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