Chemical Properties of Valeric acid, 2,2,4-trimethyl-3-oxo-, methyl ester

InChI

InChI=1S/C9H16O3/c1-6(2)7(10)9(3,4)8(11)12-5/h6H,1-5H3

InChI Key

FDKLXJMFRMSQAA-UHFFFAOYSA-N

Formula

C9H16O3

SMILES

COC(=O)C(C)(C)C(=O)C(C)C

Molecular Weight¹

172.22

• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Standard Gibbs free energy of formation, 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	[211.89; 482.78]	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			1.32000e+00
Coefficient B			9.07800e-01
Coefficient C			-5.27500e-04
Coefficient D			1.01160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	211.89	J/mol×K	273.00	Calculated Property
Cp,gas	260.94	J/mol×K	353.78	Calculated Property
Cp,gas	304.50	J/mol×K	434.56	Calculated Property
Cp,gas	342.90	J/mol×K	515.33	Calculated Property
Cp,gas	376.45	J/mol×K	596.11	Calculated Property
Cp,gas	405.48	J/mol×K	676.89	Calculated Property
Cp,gas	430.31	J/mol×K	757.67	Calculated Property
Cp,gas	451.26	J/mol×K	838.44	Calculated Property
Cp,gas	468.64	J/mol×K	919.22	Calculated Property
Cp,gas	482.78	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0080650; 0.0002501]	Pa×s	[270.87; 496.14]	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			-1.24702e+01
Coefficient B			2.07215e+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.			270.87
Temperature range, max.			496.14
η	0.0080650	Pa×s	270.87	Calculated Property
η	0.0042225	Pa×s	295.90	Calculated Property
η	0.0024455	Pa×s	320.93	Calculated Property
η	0.0015329	Pa×s	345.96	Calculated Property
η	0.0010233	Pa×s	370.99	Calculated Property
η	0.0007189	Pa×s	396.02	Calculated Property
η	0.0005267	Pa×s	421.05	Calculated Property
η	0.0003996	Pa×s	446.08	Calculated Property
η	0.0003122	Pa×s	471.11	Calculated Property
η	0.0002501	Pa×s	496.14	Calculated Property

Similar Compounds

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

Sources

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

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