Chemical Properties of 2-Hexenoic acid, 3-hexenyl ester, (E,Z)- (CAS 53398-87-1)

InChI

InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3/b7-5-,10-8+

InChI Key

WAZKUHYKUCORDK-SUTBWYPISA-N

Formula

C12H20O2

SMILES

CCC=CCCOC(=O)C=CCCC

Molecular Weight¹

196.29

CAS

53398-87-1

Other Names

• cis-3-Hexenyl trans-2-hexenoate
• (3Z)-3-Hexenyl (2E)-2-hexenoate
• (Z)-3-Hexenyl (E)-2-hexenoate
• 2-Hexenoic acid, (3Z)-3-hexenyl ester, (2E)-
• 2-Hexenoic acid, (3Z)-3-hexen-1-yl ester, (2E)-
• TRANS-2-HEXENOATO CIS-3 HEXENILO
• Hex-3-enyl-hex-2-enoate

• 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_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	-448.99	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.61	kJ/mol	Joback Calculated Property
ΔvapH°	65.88	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
logPoct/wat	3.242		Crippen Calculated Property
McVol	178.780	ml/mol	McGowan Calculated Property
Inp	[1401.00; 1405.00]
Inp	1401.00		NIST
Inp	1405.00		NIST
Inp	1401.00		NIST
I	[1703.00; 1706.00]
I	1703.00		NIST
I	1706.00		NIST
I	1703.00		NIST
Tboil	495.75	K	Relay (1.0) Calculated Property
Tc	690.40	K	Relay (1.0) Calculated Property
Tfus	202.74	K	Relay (1.0) Calculated Property

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[421.03; 501.87]	J/mol×K	[540.70; 721.75]
Cp,gas	421.03	J/mol×K	540.70	Joback Calculated Property
Cp,gas	436.28	J/mol×K	570.87	Joback Calculated Property
Cp,gas	450.79	J/mol×K	601.05	Joback Calculated Property
Cp,gas	464.57	J/mol×K	631.22	Joback Calculated Property
Cp,gas	477.66	J/mol×K	661.40	Joback Calculated Property
Cp,gas	490.09	J/mol×K	691.57	Joback Calculated Property
Cp,gas	501.87	J/mol×K	721.75	Joback Calculated Property
η	[0.0001243; 0.0047105]	Pa×s	[257.17; 540.70]
η	0.0047105	Pa×s	257.17	Joback Calculated Property
η	0.0016062	Pa×s	304.43	Joback Calculated Property
η	0.0007313	Pa×s	351.68	Joback Calculated Property
η	0.0004012	Pa×s	398.94	Joback Calculated Property
η	0.0002499	Pa×s	446.19	Joback Calculated Property
η	0.0001705	Pa×s	493.45	Joback Calculated Property
η	0.0001243	Pa×s	540.70	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Hexenoic acid, 3-hexenyl ester, (E,Z)-.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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