Chemical Properties of 2-Methylbutyl octanoate (CAS 67121-39-5)

InChI

InChI=1S/C13H26O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h12H,4-11H2,1-3H3

InChI Key

XZLBJDGPIWDVIJ-UHFFFAOYSA-N

Formula

C13H26O2

SMILES

CCCCCCCC(=O)OCC(C)CC

Molecular Weight¹

214.34

CAS

67121-39-5

Other Names

• Octanoic acid, 2-methylbutyl ester

• 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	0.6874		Relay (1.0) Calculated Property
ΔfH°gas	-649.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.27	kJ/mol	Joback Calculated Property
ΔvapH°	66.29	kJ/mol	Relay (1.0) Calculated Property
IE	9.54	eV	Relay (1.0) Calculated Property
log10WS	-4.26		Relay (1.0) Calculated Property
logPoct/wat	3.936		Crippen Calculated Property
McVol	201.470	ml/mol	McGowan Calculated Property
Pc	1661.90	kPa	Joback Calculated Property
Inp	[1430.00; 1453.30]
Inp	1453.30		NIST
Inp	1430.00		NIST
Inp	1444.00		NIST
Inp	1449.00		NIST
Inp	1449.00		NIST
Inp	1449.00		NIST
Inp	1444.00		NIST
Inp	1430.00		NIST
Inp	1453.30		NIST
I	[1656.00; 1677.00]
I	1656.00		NIST
I	1657.00		NIST
I	1677.00		NIST
I	1656.00		NIST
I	1657.00		NIST
I	1677.00		NIST
Tboil	520.41	K	Relay (1.0) Calculated Property
Tc	697.03	K	Relay (1.0) Calculated Property
Tfus	206.88	K	Relay (1.0) Calculated Property
Vc	0.765	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	[507.45; 598.58]	J/mol×K	[554.82; 723.92]
Cp,gas	507.45	J/mol×K	554.82	Joback Calculated Property
Cp,gas	524.35	J/mol×K	583.00	Joback Calculated Property
Cp,gas	540.56	J/mol×K	611.19	Joback Calculated Property
Cp,gas	556.07	J/mol×K	639.37	Joback Calculated Property
Cp,gas	570.90	J/mol×K	667.56	Joback Calculated Property
Cp,gas	585.07	J/mol×K	695.74	Joback Calculated Property
Cp,gas	598.58	J/mol×K	723.92	Joback Calculated Property
η	[0.0001469; 0.0073059]	Pa×s	[263.60; 554.82]
η	0.0073059	Pa×s	263.60	Joback Calculated Property
η	0.0022962	Pa×s	312.14	Joback Calculated Property
η	0.0009855	Pa×s	360.67	Joback Calculated Property
η	0.0005169	Pa×s	409.21	Joback Calculated Property
η	0.0003109	Pa×s	457.75	Joback Calculated Property
η	0.0002061	Pa×s	506.28	Joback Calculated Property
η	0.0001469	Pa×s	554.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Methylbutyl octanoate.

Sources

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

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