Chemical Properties of Hexanoic acid, 3,5,5-trimethyl-, 3-methylbut-2-en-1-yl ester

InChI

InChI=1S/C14H26O2/c1-11(2)7-8-16-13(15)9-12(3)10-14(4,5)6/h7,12H,8-10H2,1-6H3

InChI Key

HVBJKUSOHAZWLX-UHFFFAOYSA-N

Formula

C14H26O2

SMILES

CC(C)=CCOC(=O)CC(C)CC(C)(C)C

Molecular Weight¹

226.35

• ω : Acentric Factor.
• 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).
• 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.
• 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	0.5416		Relay (1.0) Calculated Property
ΔfG°	-94.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-589.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.76	kJ/mol	Joback Calculated Property
ΔvapH°	63.64	kJ/mol	Relay (1.0) Calculated Property
IE	8.86	eV	Relay (1.0) Calculated Property
log10WS	-4.45		Relay (1.0) Calculated Property
logPoct/wat	3.958		Crippen Calculated Property
McVol	211.260	ml/mol	McGowan Calculated Property
Pc	1690.72	kPa	Joback Calculated Property
Inp	[1441.00; 1441.00]
Inp	1441.00		NIST
Inp	1441.00		NIST
Tboil	502.67	K	Relay (1.0) Calculated Property
Tc	689.44	K	Relay (1.0) Calculated Property
Tfus	244.83	K	Relay (1.0) Calculated Property
Vc	0.745	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[550.39; 644.49]	J/mol×K	[596.38; 784.89]
Cp,gas	550.39	J/mol×K	596.38	Joback Calculated Property
Cp,gas	568.26	J/mol×K	627.80	Joback Calculated Property
Cp,gas	585.20	J/mol×K	659.22	Joback Calculated Property
Cp,gas	601.26	J/mol×K	690.63	Joback Calculated Property
Cp,gas	616.47	J/mol×K	722.05	Joback Calculated Property
Cp,gas	630.86	J/mol×K	753.47	Joback Calculated Property
Cp,gas	644.49	J/mol×K	784.89	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, 3-methylbut-2-en-1-yl ester.

Sources

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

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