Chemical Properties of Valeric acid, 2,2,4-trimethyl-3-oxo-, tert-butyl ester (CAS 4447-75-0)

InChI

InChI=1S/C12H22O3/c1-8(2)9(13)12(6,7)10(14)15-11(3,4)5/h8H,1-7H3

InChI Key

FXJMOZRQCUAZPE-UHFFFAOYSA-N

Formula

C12H22O3

SMILES

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

Molecular Weight¹

214.30

CAS

4447-75-0

• 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).
• 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, Log10 of Water solubility in mol/l 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	[274.07; 639.02]	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			-2.58800e+01
Coefficient B			1.31864e+00
Coefficient C			-8.62500e-04
Coefficient D			2.08760e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	274.07	J/mol×K	273.00	Calculated Property
Cp,gas	341.92	J/mol×K	353.78	Calculated Property
Cp,gas	401.40	J/mol×K	434.56	Calculated Property
Cp,gas	453.18	J/mol×K	515.33	Calculated Property
Cp,gas	497.91	J/mol×K	596.11	Calculated Property
Cp,gas	536.26	J/mol×K	676.89	Calculated Property
Cp,gas	568.88	J/mol×K	757.67	Calculated Property
Cp,gas	596.45	J/mol×K	838.44	Calculated Property
Cp,gas	619.60	J/mol×K	919.22	Calculated Property
Cp,gas	639.02	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0072118; 0.0001814]	Pa×s	[307.10; 544.33]	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			-1.33826e+01
Coefficient B			2.59517e+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.			307.10
Temperature range, max.			544.33
η	0.0072118	Pa×s	307.10	Calculated Property
η	0.0036978	Pa×s	333.46	Calculated Property
η	0.0020909	Pa×s	359.82	Calculated Property
η	0.0012780	Pa×s	386.18	Calculated Property
η	0.0008319	Pa×s	412.54	Calculated Property
η	0.0005701	Pa×s	438.89	Calculated Property
η	0.0004078	Pa×s	465.25	Calculated Property
η	0.0003024	Pa×s	491.61	Calculated Property
η	0.0002312	Pa×s	517.97	Calculated Property
η	0.0001814	Pa×s	544.33	Calculated Property

Similar Compounds

Find more compounds similar to Valeric acid, 2,2,4-trimethyl-3-oxo-, tert-butyl ester.

Sources

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

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