Chemical Properties of 3-Hexenoic acid, methyl ester, (E)- (CAS 13894-61-6)

InChI

InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3/b5-4+

InChI Key

XEAIHUDTEINXFG-SNAWJCMRSA-N

Formula

C7H12O2

SMILES

CCC=CCC(=O)OC

Molecular Weight¹

128.17

CAS

13894-61-6

Other Names

• Methyl trans-3-hexenoate
• Methyl (3E)-3-hexenoate
• Methyl (E)-3-hexenoate
• methyl (E)-hex-3-enoate

• ω : Acentric Factor.
• 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).
• 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	0.3588		Relay (1.0) Calculated Property
ΔfG°	-222.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-418.76	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.46	kJ/mol	Joback Calculated Property
ΔvapH°	47.86	kJ/mol	Relay (1.0) Calculated Property
IE	9.29	eV	Relay (1.0) Calculated Property
log10WS	-1.68		Relay (1.0) Calculated Property
logPoct/wat	1.516		Crippen Calculated Property
McVol	112.630	ml/mol	McGowan Calculated Property
Pc	2976.29	kPa	Joback Calculated Property
Inp	[910.00; 921.00]
Inp	920.00		NIST
Inp	920.00		NIST
Inp	921.00		NIST
Inp	910.00		NIST
Inp	913.00		NIST
Inp	910.00		NIST
I	[1258.00; 1286.00]
I	1259.00		NIST
I	1276.00		NIST
I	Outlier 1286.00		NIST
I	1258.00		NIST
I	1259.00		NIST
I	1258.00		NIST
I	1259.00		NIST
Tboil	410.75	K	Relay (1.0) Calculated Property
Tc	603.83	K	Relay (1.0) Calculated Property
Tfus	187.71	K	Relay (1.0) Calculated Property
Vc	0.410	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[218.41; 278.03]	J/mol×K	[422.14; 603.55]
Cp,gas	218.41	J/mol×K	422.14	Joback Calculated Property
Cp,gas	229.50	J/mol×K	452.37	Joback Calculated Property
Cp,gas	240.13	J/mol×K	482.61	Joback Calculated Property
Cp,gas	250.28	J/mol×K	512.84	Joback Calculated Property
Cp,gas	259.97	J/mol×K	543.08	Joback Calculated Property
Cp,gas	269.22	J/mol×K	573.31	Joback Calculated Property
Cp,gas	278.03	J/mol×K	603.55	Joback Calculated Property
η	[0.0002095; 0.0058088]	Pa×s	[205.90; 422.14]
η	0.0058088	Pa×s	205.90	Joback Calculated Property
η	0.0022104	Pa×s	241.94	Joback Calculated Property
η	0.0010806	Pa×s	277.98	Joback Calculated Property
η	0.0006226	Pa×s	314.02	Joback Calculated Property
η	0.0004018	Pa×s	350.06	Joback Calculated Property
η	0.0002814	Pa×s	386.10	Joback Calculated Property
η	0.0002095	Pa×s	422.14	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexenoic acid, methyl ester, (E)-.

Sources

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

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