Chemical Properties of Pentanoic acid, 2,2-dimethyl-, methyl ester (CAS 813-68-3)

InChI

InChI=1S/C8H16O2/c1-5-6-8(2,3)7(9)10-4/h5-6H2,1-4H3

InChI Key

QBIGLPZXHWTZKF-UHFFFAOYSA-N

Formula

C8H16O2

SMILES

CCCC(C)(C)C(=O)OC

Molecular Weight¹

144.21

CAS

813-68-3

Other Names

• Valeric acid, 2,2-dimethyl-, methyl ester
• Methyl «alpha»,«alpha»-dimethylvalerate
• Methyl 2,2-dimethylvalerate
• 2,2-Dimethylvaleric acid, methyl ester

• 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).
• 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 Pressure, 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	[190.07; 441.63]	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			-3.44800e+00
Coefficient B			8.34880e-01
Coefficient C			-4.88600e-04
Coefficient D			9.88000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	190.07	J/mol×K	273.00	Calculated Property
Cp,gas	235.14	J/mol×K	353.78	Calculated Property
Cp,gas	275.19	J/mol×K	434.56	Calculated Property
Cp,gas	310.56	J/mol×K	515.33	Calculated Property
Cp,gas	341.54	J/mol×K	596.11	Calculated Property
Cp,gas	368.45	J/mol×K	676.89	Calculated Property
Cp,gas	391.60	J/mol×K	757.67	Calculated Property
Cp,gas	411.31	J/mol×K	838.44	Calculated Property
Cp,gas	427.88	J/mol×K	919.22	Calculated Property
Cp,gas	441.63	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0098150; 0.0002581]	Pa×s	[224.67; 434.17]	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			-1.21637e+01
Coefficient B			1.69398e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			224.67
Temperature range, max.			434.17
η	0.0098150	Pa×s	224.67	Calculated Property
η	0.0048359	Pa×s	247.95	Calculated Property
η	0.0026905	Pa×s	271.22	Calculated Property
η	0.0016422	Pa×s	294.50	Calculated Property
η	0.0010776	Pa×s	317.78	Calculated Property
η	0.0007489	Pa×s	341.06	Calculated Property
η	0.0005453	Pa×s	364.33	Calculated Property
η	0.0004124	Pa×s	387.61	Calculated Property
η	0.0003220	Pa×s	410.89	Calculated Property
η	0.0002581	Pa×s	434.17	Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, 2,2-dimethyl-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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