Chemical Properties of 3-Hexenoic acid, methyl ester (CAS 2396-78-3)

InChI

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

InChI Key

XEAIHUDTEINXFG-UHFFFAOYSA-N

Formula

C7H12O2

SMILES

CCC=CCC(=O)OC

Molecular Weight¹

128.17

CAS

2396-78-3

Other Names

• Methyl 3-hexenoate
• methyl hex-3-enoate

• 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).
• P_vap : Vapor 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°	-145.64	kJ/mol	Joback Calculated Property
ΔfH°gas	-315.39	kJ/mol	Joback Calculated Property
ΔfusH°	16.88	kJ/mol	Joback Calculated Property
ΔvapH°	40.29	kJ/mol	Joback Calculated Property
log10WS	-1.47		Crippen Calculated Property
logPoct/wat	1.516		Crippen Calculated Property
McVol	112.630	ml/mol	McGowan Calculated Property
Pc	3114.04	kPa	Joback Calculated Property
Inp	[933.00; 936.00]
Inp	933.00		NIST
Inp	936.00		NIST
I	1234.00		NIST
Tboil	440.01	K	Joback Calculated Property
Tc	625.03	K	Joback Calculated Property
Tfus	235.73	K	Joback Calculated Property
Vc	0.431	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[222.68; 280.80]	J/mol×K	[440.01; 625.03]
Cp,gas	222.68	J/mol×K	440.01	Joback Calculated Property
Cp,gas	233.44	J/mol×K	470.85	Joback Calculated Property
Cp,gas	243.76	J/mol×K	501.68	Joback Calculated Property
Cp,gas	253.64	J/mol×K	532.52	Joback Calculated Property
Cp,gas	263.10	J/mol×K	563.36	Joback Calculated Property
Cp,gas	272.15	J/mol×K	594.20	Joback Calculated Property
Cp,gas	280.80	J/mol×K	625.03	Joback Calculated Property
η	[0.0002208; 0.0029377]	Pa×s	[235.73; 440.01]
η	0.0029377	Pa×s	235.73	Joback Calculated Property
η	0.0014537	Pa×s	269.78	Joback Calculated Property
η	0.0008422	Pa×s	303.82	Joback Calculated Property
η	0.0005447	Pa×s	337.87	Joback Calculated Property
η	0.0003815	Pa×s	371.92	Joback Calculated Property
η	0.0002837	Pa×s	405.96	Joback Calculated Property
η	0.0002208	Pa×s	440.01	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[338.15; 438.86]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.89075e+01
Coefficient B			-5.07474e+03
Coefficient C			-6.56080e+01
Temperature range, min.			338.15
Temperature range, max.			438.86
Pvap	1.33	kPa	338.15	Calculated Property
Pvap	2.78	kPa	349.34	Calculated Property
Pvap	5.48	kPa	360.53	Calculated Property
Pvap	10.27	kPa	371.72	Calculated Property
Pvap	18.43	kPa	382.91	Calculated Property
Pvap	31.78	kPa	394.10	Calculated Property
Pvap	52.87	kPa	405.29	Calculated Property
Pvap	85.14	kPa	416.48	Calculated Property
Pvap	133.13	kPa	427.67	Calculated Property
Pvap	202.65	kPa	438.86	Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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