Chemical Properties of Hexanoic acid, 2-ethyl-, 2-methylpropyl ester (CAS 7434-89-1)

InChI

InChI=1S/C12H24O2/c1-5-7-8-11(6-2)12(13)14-9-10(3)4/h10-11H,5-9H2,1-4H3

InChI Key

FPBZIVPZCGICNQ-UHFFFAOYSA-N

Formula

C12H24O2

SMILES

CCCCC(CC)C(=O)OCC(C)C

Molecular Weight¹

200.32

CAS

7434-89-1

Other Names

• Isobutyl 2-ethylhexanoate
• iso-Butyl 2-ethyl n-hexanoate

• 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.
• 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
ω	0.6026		Relay (1.0) Calculated Property
ΔfH°gas	-621.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.16	kJ/mol	Joback Calculated Property
ΔvapH°	59.88	kJ/mol	Relay (1.0) Calculated Property
IE	9.48	eV	Relay (1.0) Calculated Property
log10WS	-3.79		Relay (1.0) Calculated Property
logPoct/wat	3.402		Crippen Calculated Property
McVol	187.380	ml/mol	McGowan Calculated Property
Pc	1812.32	kPa	Joback Calculated Property
Inp	1248.00		NIST
I	[1400.00; 1400.00]
I	1400.00		NIST
I	1400.00		NIST
Tboil	478.51	K	Relay (1.0) Calculated Property
Tc	666.01	K	Relay (1.0) Calculated Property
Tfus	201.96	K	Relay (1.0) Calculated Property
Vc	0.697	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	[457.41; 547.09]	J/mol×K	[531.50; 704.95]
Cp,gas	457.41	J/mol×K	531.50	Joback Calculated Property
Cp,gas	474.06	J/mol×K	560.41	Joback Calculated Property
Cp,gas	490.02	J/mol×K	589.32	Joback Calculated Property
Cp,gas	505.29	J/mol×K	618.22	Joback Calculated Property
Cp,gas	519.88	J/mol×K	647.13	Joback Calculated Property
Cp,gas	533.81	J/mol×K	676.04	Joback Calculated Property
Cp,gas	547.09	J/mol×K	704.95	Joback Calculated Property
η	[0.0001539; 0.0130987]	Pa×s	[237.33; 531.50]
η	0.0130987	Pa×s	237.33	Joback Calculated Property
η	0.0033125	Pa×s	286.36	Joback Calculated Property
η	0.0012521	Pa×s	335.39	Joback Calculated Property
η	0.0006066	Pa×s	384.41	Joback Calculated Property
η	0.0003462	Pa×s	433.44	Joback Calculated Property
η	0.0002215	Pa×s	482.47	Joback Calculated Property
η	0.0001539	Pa×s	531.50	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 2-ethyl-, 2-methylpropyl ester.

Sources

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

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