Chemical Properties of Octanoic acid, 2-butyl ester (CAS 5458-61-7)

InChI

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

InChI Key

YLQZZVGQNWNEFP-UHFFFAOYSA-N

Formula

C12H24O2

SMILES

CCCCCCCC(=O)OC(C)CC

Molecular Weight¹

200.32

CAS

5458-61-7

Other Names

• sec-butyl octanoate

• 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 : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6549		Relay (1.0) Calculated Property
ΔfH°gas	-637.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.68	kJ/mol	Joback Calculated Property
ΔvapH°	62.70	kJ/mol	Relay (1.0) Calculated Property
IE	9.61	eV	Relay (1.0) Calculated Property
log10WS	-3.76		Relay (1.0) Calculated Property
logPoct/wat	3.689		Crippen Calculated Property
McVol	187.380	ml/mol	McGowan Calculated Property
Pc	1800.03	kPa	Joback Calculated Property
I	[1506.00; 1510.00]
I	1506.00		NIST
I	1510.00		NIST
I	1506.00		NIST
I	1510.00		NIST
I	1506.00		NIST
Tboil	482.88	K	Relay (1.0) Calculated Property
Tc	673.43	K	Relay (1.0) Calculated Property
Tfus	220.65	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[457.18; 545.12]	J/mol×K	[531.94; 702.17]
Cp,gas	457.18	J/mol×K	531.94	Joback Calculated Property
Cp,gas	473.46	J/mol×K	560.31	Joback Calculated Property
Cp,gas	489.08	J/mol×K	588.68	Joback Calculated Property
Cp,gas	504.05	J/mol×K	617.06	Joback Calculated Property
Cp,gas	518.37	J/mol×K	645.43	Joback Calculated Property
Cp,gas	532.05	J/mol×K	673.80	Joback Calculated Property
Cp,gas	545.12	J/mol×K	702.17	Joback Calculated Property
η	[0.0001634; 0.0079988]	Pa×s	[252.33; 531.94]
η	0.0079988	Pa×s	252.33	Joback Calculated Property
η	0.0025225	Pa×s	298.93	Joback Calculated Property
η	0.0010860	Pa×s	345.53	Joback Calculated Property
η	0.0005713	Pa×s	392.13	Joback Calculated Property
η	0.0003444	Pa×s	438.74	Joback Calculated Property
η	0.0002289	Pa×s	485.34	Joback Calculated Property
η	0.0001634	Pa×s	531.94	Joback Calculated Property

Similar Compounds

Find more compounds similar to Octanoic acid, 2-butyl ester.

Sources

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

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