Chemical Properties of Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester (CAS 1694-31-1)

InChI

InChI=1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3

InChI Key

JKUYRAMKJLMYLO-UHFFFAOYSA-N

Formula

C8H14O3

SMILES

CC(=O)CC(=O)OC(C)(C)C

Molecular Weight¹

158.19

CAS

1694-31-1

Other Names

• 3,3-dimethylbutyryl chloride
• Acetoacetic acid, tert-butyl ester
• t-Butyl acetoacetate
• ter'-Butylacetoacetate
• tert-Butyl 3-Oxobutyrate
• tert-Butyl Acetoacetate

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[190.99; 430.65]	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			3.91100e+00
Coefficient B			8.06880e-01
Coefficient C			-4.69900e-04
Coefficient D			8.97600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	190.99	J/mol×K	273.00	Calculated Property
Cp,gas	234.53	J/mol×K	353.78	Calculated Property
Cp,gas	273.18	J/mol×K	434.56	Calculated Property
Cp,gas	307.22	J/mol×K	515.33	Calculated Property
Cp,gas	336.94	J/mol×K	596.11	Calculated Property
Cp,gas	362.62	J/mol×K	676.89	Calculated Property
Cp,gas	384.55	J/mol×K	757.67	Calculated Property
Cp,gas	403.01	J/mol×K	838.44	Calculated Property
Cp,gas	418.28	J/mol×K	919.22	Calculated Property
Cp,gas	430.65	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0057606; 0.0002820]	Pa×s	[274.60; 479.21]	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			-1.22222e+01
Coefficient B			1.94017e+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.			274.60
Temperature range, max.			479.21
η	0.0057606	Pa×s	274.60	Calculated Property
η	0.0033562	Pa×s	297.33	Calculated Property
η	0.0021114	Pa×s	320.07	Calculated Property
η	0.0014125	Pa×s	342.80	Calculated Property
η	0.0009934	Pa×s	365.54	Calculated Property
η	0.0007280	Pa×s	388.27	Calculated Property
η	0.0005522	Pa×s	411.00	Calculated Property
η	0.0004312	Pa×s	433.74	Calculated Property
η	0.0003451	Pa×s	456.47	Calculated Property
η	0.0002820	Pa×s	479.21	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester.

Sources

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

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