Chemical Properties of 2-Hexenoic acid, ethyl ester (CAS 1552-67-6)

InChI

InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+

InChI Key

SJRXWMQZUAOMRJ-VOTSOKGWSA-N

Formula

C8H14O2

SMILES

CCCC=CC(=O)OCC

Molecular Weight¹

142.20

CAS

1552-67-6

Other Names

• Ethyl 2-hexenoate
• Ethyl ester of 2-hexenoic acid
• Ethyl hex-2-enoate

• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : 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	0.4590		Relay (1.0) Calculated Property
ΔfH°gas	-432.96	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.05	kJ/mol	Joback Calculated Property
ΔvapH°	51.17	kJ/mol	Relay (1.0) Calculated Property
IE	9.67	eV	Relay (1.0) Calculated Property
log10WS	-2.56		Relay (1.0) Calculated Property
logPoct/wat	1.906		Crippen Calculated Property
McVol	126.720	ml/mol	McGowan Calculated Property
Pc	2687.42	kPa	Joback Calculated Property
Inp	[1018.00; 1049.00]
Inp	1036.00		NIST
Inp	1038.00		NIST
Inp	1046.00		NIST
Inp	1020.00		NIST
Inp	1018.00		NIST
Inp	1036.00		NIST
Inp	1049.00		NIST
Inp	1043.00		NIST
Inp	1030.00		NIST
Inp	1030.00		NIST
Inp	1036.00		NIST
Ip	[1305.00; 1360.00]
Ip	1328.00		NIST
Ip	1343.00		NIST
Ip	1336.00		NIST
Ip	Outlier 1305.00		NIST
Ip	1329.00		NIST
Ip	1357.00		NIST
Ip	1360.00		NIST
Ip	1360.00		NIST
Ip	1336.00		NIST
Ip	1357.00		NIST
Ip	1328.00		NIST
Ip	1329.00		NIST
Tboil	428.87	K	Relay (1.0) Calculated Property
Tc	617.36	K	Relay (1.0) Calculated Property
Tfus	196.08	K	Relay (1.0) Calculated Property
Vc	0.474	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	[177.53; 409.58]	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			6.84300e+00
Coefficient B			7.29040e-01
Coefficient C			-4.00600e-04
Coefficient D			7.43000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	177.53	J/mol×K	273.00	Calculated Property
Cp,gas	217.91	J/mol×K	353.78	Calculated Property
Cp,gas	254.10	J/mol×K	434.56	Calculated Property
Cp,gas	286.32	J/mol×K	515.33	Calculated Property
Cp,gas	314.82	J/mol×K	596.11	Calculated Property
Cp,gas	339.82	J/mol×K	676.89	Calculated Property
Cp,gas	361.56	J/mol×K	757.67	Calculated Property
Cp,gas	380.28	J/mol×K	838.44	Calculated Property
Cp,gas	396.21	J/mol×K	919.22	Calculated Property
Cp,gas	409.58	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0058194; 0.0002114]	Pa×s	[217.17; 437.50]	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			-1.17298e+01
Coefficient B			1.42968e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			217.17
Temperature range, max.			437.50
η	0.0058194	Pa×s	217.17	Calculated Property
η	0.0029870	Pa×s	241.65	Calculated Property
η	0.0017333	Pa×s	266.13	Calculated Property
η	0.0011024	Pa×s	290.61	Calculated Property
η	0.0007522	Pa×s	315.10	Calculated Property
η	0.0005423	Pa×s	339.58	Calculated Property
η	0.0004086	Pa×s	364.06	Calculated Property
η	0.0003190	Pa×s	388.54	Calculated Property
η	0.0002565	Pa×s	413.02	Calculated Property
η	0.0002114	Pa×s	437.50	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[338.82; 467.44]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.59838e+01
Coefficient B			-4.28857e+03
Coefficient C			-6.55970e+01
Temperature range, min.			338.82
Temperature range, max.			467.44
Pvap	1.33	kPa	338.82	Calculated Property
Pvap	2.91	kPa	353.11	Calculated Property
Pvap	5.89	kPa	367.40	Calculated Property
Pvap	11.21	kPa	381.69	Calculated Property
Pvap	20.15	kPa	395.98	Calculated Property
Pvap	34.52	kPa	410.28	Calculated Property
Pvap	56.65	kPa	424.57	Calculated Property
Pvap	89.51	kPa	438.86	Calculated Property
Pvap	136.73	kPa	453.15	Calculated Property
Pvap	202.67	kPa	467.44	Calculated Property

Similar Compounds

Find more compounds similar to 2-Hexenoic acid, ethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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