Chemical Properties of Hexanoic acid, 5-hexenyl ester (CAS 108058-81-7)

InChI

InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3H,1,4-11H2,2H3

InChI Key

LTHBRQQXKACRAP-UHFFFAOYSA-N

Formula

C12H22O2

SMILES

C=CCCCCOC(=O)CCCCC

Molecular Weight¹

198.30

CAS

108058-81-7

Other Names

• 5-hexenyl hexanoate

• 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_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	0.6438		Relay (1.0) Calculated Property
ΔfG°	-172.37	kJ/mol	Joback Calculated Property
ΔfH°gas	-504.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.93	kJ/mol	Joback Calculated Property
ΔvapH°	62.81	kJ/mol	Relay (1.0) Calculated Property
IE	9.43	eV	Relay (1.0) Calculated Property
log10WS	-3.57		Relay (1.0) Calculated Property
logPoct/wat	3.466		Crippen Calculated Property
McVol	183.080	ml/mol	McGowan Calculated Property
Pc	1853.11	kPa	Joback Calculated Property
Ip	[1652.00; 1657.00]
Ip	1652.00		NIST
Ip	1657.00		NIST
Ip	1652.00		NIST
Ip	1657.00		NIST
Tboil	512.01	K	Relay (1.0) Calculated Property
Tc	692.61	K	Relay (1.0) Calculated Property
Tfus	220.07	K	Relay (1.0) Calculated Property
Vc	0.685	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[266.58; 618.02]	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			1.43980e+01
Coefficient B			1.06902e+00
Coefficient C			-5.57300e-04
Coefficient D			9.19000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	266.58	J/mol×K	273.00	Calculated Property
Cp,gas	326.91	J/mol×K	353.78	Calculated Property
Cp,gas	381.25	J/mol×K	434.56	Calculated Property
Cp,gas	429.88	J/mol×K	515.33	Calculated Property
Cp,gas	473.08	J/mol×K	596.11	Calculated Property
Cp,gas	511.16	J/mol×K	676.89	Calculated Property
Cp,gas	544.41	J/mol×K	757.67	Calculated Property
Cp,gas	573.10	J/mol×K	838.44	Calculated Property
Cp,gas	597.54	J/mol×K	919.22	Calculated Property
Cp,gas	618.02	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0048712; 0.0002332]	Pa×s	[265.57; 489.33]	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			-1.19702e+01
Coefficient B			1.76492e+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.			265.57
Temperature range, max.			489.33
η	0.0048712	Pa×s	265.57	Calculated Property
η	0.0027578	Pa×s	290.43	Calculated Property
η	0.0017079	Pa×s	315.30	Calculated Property
η	0.0011344	Pa×s	340.16	Calculated Property
η	0.0007967	Pa×s	365.02	Calculated Property
η	0.0005853	Pa×s	389.88	Calculated Property
η	0.0004462	Pa×s	414.75	Calculated Property
η	0.0003508	Pa×s	439.61	Calculated Property
η	0.0002829	Pa×s	464.47	Calculated Property
η	0.0002332	Pa×s	489.33	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 5-hexenyl ester.

Sources

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

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