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

InChI

InChI=1S/C12H22O3/c1-8(2)7-15-11(14)12(5,6)10(13)9(3)4/h8-9H,7H2,1-6H3

InChI Key

BUGVTLLBUODWQN-UHFFFAOYSA-N

Formula

C12H22O3

SMILES

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

Molecular Weight¹

214.31

• 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).
• 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 for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[275.22; 638.09]	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			-3.08900e+00
Coefficient B			1.19872e+00
Coefficient C			-6.93900e-04
Coefficient D			1.36360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	275.22	J/mol×K	273.00	Calculated Property
Cp,gas	340.18	J/mol×K	353.78	Calculated Property
Cp,gas	397.98	J/mol×K	434.56	Calculated Property
Cp,gas	449.04	J/mol×K	515.33	Calculated Property
Cp,gas	493.79	J/mol×K	596.11	Calculated Property
Cp,gas	532.67	J/mol×K	676.89	Calculated Property
Cp,gas	566.11	J/mol×K	757.67	Calculated Property
Cp,gas	594.54	J/mol×K	838.44	Calculated Property
Cp,gas	618.39	J/mol×K	919.22	Calculated Property
Cp,gas	638.09	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0088826; 0.0001908]	Pa×s	[289.68; 541.46]	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			-1.29826e+01
Coefficient B			2.39245e+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.			289.68
Temperature range, max.			541.46
η	0.0088826	Pa×s	289.68	Calculated Property
η	0.0042920	Pa×s	317.66	Calculated Property
η	0.0023330	Pa×s	345.63	Calculated Property
η	0.0013893	Pa×s	373.61	Calculated Property
η	0.0008893	Pa×s	401.58	Calculated Property
η	0.0006033	Pa×s	429.56	Calculated Property
η	0.0004292	Pa×s	457.53	Calculated Property
η	0.0003176	Pa×s	485.51	Calculated Property
η	0.0002428	Pa×s	513.48	Calculated Property
η	0.0001908	Pa×s	541.46	Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.