Chemical Properties of Hexanoic acid, 3,5,5-trimethyl-, isobutyl ester

InChI

InChI=1S/C13H26O2/c1-10(2)9-15-12(14)7-11(3)8-13(4,5)6/h10-11H,7-9H2,1-6H3

InChI Key

FZZAUWKVCPGABZ-UHFFFAOYSA-N

Formula

C13H26O2

SMILES

CC(C)COC(=O)CC(C)CC(C)(C)C

Molecular Weight¹

214.35

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	0.5765		Relay (1.0) Calculated Property
ΔfH°gas	-674.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.75	kJ/mol	Joback Calculated Property
ΔvapH°	56.98	kJ/mol	Relay (1.0) Calculated Property
IE	9.54	eV	Relay (1.0) Calculated Property
log10WS	-4.16		Relay (1.0) Calculated Property
logPoct/wat	3.648		Crippen Calculated Property
McVol	201.470	ml/mol	McGowan Calculated Property
Pc	1758.02	kPa	Joback Calculated Property
Inp	[1298.00; 1298.00]
Inp	1298.00		NIST
Inp	1298.00		NIST
Tboil	483.28	K	Relay (1.0) Calculated Property
Tc	664.15	K	Relay (1.0) Calculated Property
Tfus	233.58	K	Relay (1.0) Calculated Property
Vc	0.734	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[518.23; 613.15]	J/mol×K	[569.02; 752.82]
Cp,gas	518.23	J/mol×K	569.02	Joback Calculated Property
Cp,gas	536.12	J/mol×K	599.65	Joback Calculated Property
Cp,gas	553.16	J/mol×K	630.29	Joback Calculated Property
Cp,gas	569.35	J/mol×K	660.92	Joback Calculated Property
Cp,gas	584.73	J/mol×K	691.56	Joback Calculated Property
Cp,gas	599.32	J/mol×K	722.19	Joback Calculated Property
Cp,gas	613.15	J/mol×K	752.82	Joback Calculated Property
η	[0.0001363; 0.0074507]	Pa×s	[280.85; 569.02]
η	0.0074507	Pa×s	280.85	Joback Calculated Property
η	0.0023501	Pa×s	328.88	Joback Calculated Property
η	0.0009947	Pa×s	376.91	Joback Calculated Property
η	0.0005113	Pa×s	424.94	Joback Calculated Property
η	0.0003009	Pa×s	472.96	Joback Calculated Property
η	0.0001952	Pa×s	520.99	Joback Calculated Property
η	0.0001363	Pa×s	569.02	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, isobutyl ester.

Sources

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

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