Chemical Properties of Hexanoic acid, 3-methyl-2-butenyl ester (CAS 76649-22-4)

InChI

InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h8H,4-7,9H2,1-3H3

InChI Key

MUVXQQVJNUBWPF-UHFFFAOYSA-N

Formula

C11H20O2

SMILES

CCCCCC(=O)OCC=C(C)C

Molecular Weight¹

184.28

CAS

76649-22-4

Other Names

• Hexanoic acid, 3-methylbut-2-enyl ester
• 3-methyl-2-butenyl hexanoate
• 3-methylbut-2-enyl hexanoate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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°	-120.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-407.74	kJ/mol	Joback Calculated Property
ΔfusH°	25.92	kJ/mol	Joback Calculated Property
ΔvapH°	49.27	kJ/mol	Joback Calculated Property
log10WS	-3.14		Crippen Calculated Property
logPoct/wat	3.076		Crippen Calculated Property
McVol	168.990	ml/mol	McGowan Calculated Property
Pc	2121.68	kPa	Joback Calculated Property
Inp	[1244.00; 1284.00]
Inp	1244.00		NIST
Inp	1284.00		NIST
I	1572.00		NIST
Tboil	531.41	K	Joback Calculated Property
Tc	712.45	K	Joback Calculated Property
Tfus	266.85	K	Joback Calculated Property
Vc	0.656	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[397.17; 476.80]	J/mol×K	[531.41; 712.45]
Cp,gas	397.17	J/mol×K	531.41	Joback Calculated Property
Cp,gas	412.00	J/mol×K	561.58	Joback Calculated Property
Cp,gas	426.18	J/mol×K	591.76	Joback Calculated Property
Cp,gas	439.73	J/mol×K	621.93	Joback Calculated Property
Cp,gas	452.68	J/mol×K	652.10	Joback Calculated Property
Cp,gas	465.03	J/mol×K	682.28	Joback Calculated Property
Cp,gas	476.80	J/mol×K	712.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 3-methyl-2-butenyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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