Chemical Properties of n-Caprylic acid isobutyl ester (CAS 5461-06-3)

InChI

InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3

InChI Key

CFQRBRGFNFRMBD-UHFFFAOYSA-N

Formula

C12H24O2

SMILES

CCCCCCCC(=O)OCC(C)C

Molecular Weight¹

200.32

CAS

5461-06-3

Other Names

• Octanoic acid, 2-methylpropyl ester
• iso-Butyl caprylate
• Octanoic acid, isobutyl ester
• iso-Butyl n-octanoate
• Isobutyl octanoate
• 2-Methylpropyl octanoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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.
• 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	0.6637		Relay (1.0) Calculated Property
ΔfG°	-186.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-621.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.10	kJ/mol	Joback Calculated Property
ΔvapH°	59.64	kJ/mol	Relay (1.0) Calculated Property
IE	9.63	eV	Relay (1.0) Calculated Property
log10WS	-3.94		Relay (1.0) Calculated Property
logPoct/wat	3.546		Crippen Calculated Property
McVol	187.380	ml/mol	McGowan Calculated Property
Pc	1864.33	kPa	Joback Calculated Property
Inp	[1327.00; 1351.00]
Inp	1334.00		NIST
Inp	1334.00		NIST
Inp	1334.00		NIST
Inp	1348.00		NIST
Inp	1348.00		NIST
Inp	1348.10		NIST
Inp	1348.00		NIST
Inp	1345.00		NIST
Inp	Outlier 1327.00		NIST
Inp	1348.00		NIST
Inp	1350.00		NIST
Inp	1351.00		NIST
Inp	1348.00		NIST
Inp	1338.00		NIST
Inp	1348.00		NIST
I	[1537.00; 1561.00]
I	1551.00		NIST
I	1561.00		NIST
I	1550.00		NIST
I	1551.00		NIST
I	1537.00		NIST
I	1545.00		NIST
I	1537.00		NIST
I	1545.00		NIST
I	1551.00		NIST
I	1550.00		NIST
I	1543.00		NIST
I	1561.00		NIST
I	1550.00		NIST
Tboil	500.44	K	Relay (1.0) Calculated Property
Tc	671.23	K	Relay (1.0) Calculated Property
Tfus	226.23	K	Relay (1.0) Calculated Property
Vc	0.721	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[464.44; 551.11]	J/mol×K	[549.81; 722.69]
Cp,gas	464.44	J/mol×K	549.81	Joback Calculated Property
Cp,gas	480.46	J/mol×K	578.62	Joback Calculated Property
Cp,gas	495.83	J/mol×K	607.44	Joback Calculated Property
Cp,gas	510.57	J/mol×K	636.25	Joback Calculated Property
Cp,gas	524.69	J/mol×K	665.07	Joback Calculated Property
Cp,gas	538.20	J/mol×K	693.88	Joback Calculated Property
Cp,gas	551.11	J/mol×K	722.69	Joback Calculated Property
η	[0.0001764; 0.0042661]	Pa×s	[282.16; 549.81]
η	0.0042661	Pa×s	282.16	Joback Calculated Property
η	0.0017460	Pa×s	326.77	Joback Calculated Property
η	0.0008857	Pa×s	371.38	Joback Calculated Property
η	0.0005197	Pa×s	415.99	Joback Calculated Property
η	0.0003381	Pa×s	460.59	Joback Calculated Property
η	0.0002373	Pa×s	505.20	Joback Calculated Property
η	0.0001764	Pa×s	549.81	Joback Calculated Property

Similar Compounds

Find more compounds similar to n-Caprylic acid isobutyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.