Chemical Properties of Octanoic acid-tert butyl ester (CAS 5457-66-9)

InChI

InChI=1S/C12H24O2/c1-5-6-7-8-9-10-11(13)14-12(2,3)4/h5-10H2,1-4H3

InChI Key

BRHAUGJKIFZHDU-UHFFFAOYSA-N

Formula

C12H24O2

SMILES

CCCCCCCC(=O)OC(C)(C)C

Molecular Weight¹

200.32

CAS

5457-66-9

Other Names

• Octanoic acid, 1,1-dimethylethyl ester
• Octanoic acid, t-butyl ester
• tert-butyl octanoate

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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).
• 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

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	[274.92; 648.00]	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			-7.08400e+00
Coefficient B			1.21488e+00
Coefficient C			-7.06200e-04
Coefficient D			1.46400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	274.92	J/mol×K	273.00	Calculated Property
Cp,gas	340.81	J/mol×K	353.78	Calculated Property
Cp,gas	399.50	J/mol×K	434.56	Calculated Property
Cp,gas	451.48	J/mol×K	515.33	Calculated Property
Cp,gas	497.18	J/mol×K	596.11	Calculated Property
Cp,gas	537.09	J/mol×K	676.89	Calculated Property
Cp,gas	571.67	J/mol×K	757.67	Calculated Property
Cp,gas	601.37	J/mol×K	838.44	Calculated Property
Cp,gas	626.65	J/mol×K	919.22	Calculated Property
Cp,gas	648.00	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0070481; 0.0002167]	Pa×s	[269.75; 493.68]	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			-1.26311e+01
Coefficient B			2.07062e+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.			269.75
Temperature range, max.			493.68
η	0.0070481	Pa×s	269.75	Calculated Property
η	0.0036859	Pa×s	294.63	Calculated Property
η	0.0021324	Pa×s	319.51	Calculated Property
η	0.0013352	Pa×s	344.39	Calculated Property
η	0.0008904	Pa×s	369.27	Calculated Property
η	0.0006250	Pa×s	394.16	Calculated Property
η	0.0004575	Pa×s	419.04	Calculated Property
η	0.0003468	Pa×s	443.92	Calculated Property
η	0.0002708	Pa×s	468.80	Calculated Property
η	0.0002167	Pa×s	493.68	Calculated Property

Similar Compounds

Find more compounds similar to Octanoic acid-tert butyl ester.

Sources

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

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