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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[276.07; 647.07]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.57070e+01
Coefficient B			1.09496e+00
Coefficient C			-5.37600e-04
Coefficient D			7.40000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	276.07	J/mol×K	273.00	Calculated Property
Cp,gas	339.07	J/mol×K	353.78	Calculated Property
Cp,gas	396.08	J/mol×K	434.56	Calculated Property
Cp,gas	447.33	J/mol×K	515.33	Calculated Property
Cp,gas	493.06	J/mol×K	596.11	Calculated Property
Cp,gas	533.51	J/mol×K	676.89	Calculated Property
Cp,gas	568.89	J/mol×K	757.67	Calculated Property
Cp,gas	599.46	J/mol×K	838.44	Calculated Property
Cp,gas	625.44	J/mol×K	919.22	Calculated Property
Cp,gas	647.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0079988; 0.0002180]	Pa×s	[252.33; 491.52]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.22311e+01
Coefficient B			1.86790e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			252.33
Temperature range, max.			491.52
η	0.0079988	Pa×s	252.33	Calculated Property
η	0.0039507	Pa×s	278.91	Calculated Property
η	0.0022062	Pa×s	305.48	Calculated Property
η	0.0013524	Pa×s	332.06	Calculated Property
η	0.0008914	Pa×s	358.64	Calculated Property
η	0.0006223	Pa×s	385.21	Calculated Property
η	0.0004551	Pa×s	411.79	Calculated Property
η	0.0003457	Pa×s	438.37	Calculated Property
η	0.0002709	Pa×s	464.94	Calculated Property
η	0.0002180	Pa×s	491.52	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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