Chemical Properties of Pentanoic acid, 2,2,4-trimethyl-3-carboxyisopropyl, isobutyl ester

InChI

InChI=1S/C16H30O4/c1-10(2)9-19-15(18)16(7,8)13(11(3)4)14(17)20-12(5)6/h10-13H,9H2,1-8H3

InChI Key

JIYRKVLLOCBJHR-UHFFFAOYSA-N

Formula

C16H30O4

SMILES

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

Molecular Weight¹

286.41

Other Names

• 2,2,4-trimethyl-3-carboxyisopropylpentanoic acid isobutyl ester

• 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).
• I_np : Non-polar retention indices.
• 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	[374.86; 864.62]	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			7.96100e+00
Coefficient B			1.56376e+00
Coefficient C			-8.42000e-04
Coefficient D			1.34900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	374.86	J/mol×K	273.00	Calculated Property
Cp,gas	461.77	J/mol×K	353.78	Calculated Property
Cp,gas	539.57	J/mol×K	434.56	Calculated Property
Cp,gas	608.67	J/mol×K	515.33	Calculated Property
Cp,gas	669.51	J/mol×K	596.11	Calculated Property
Cp,gas	722.50	J/mol×K	676.89	Calculated Property
Cp,gas	768.09	J/mol×K	757.67	Calculated Property
Cp,gas	806.68	J/mol×K	838.44	Calculated Property
Cp,gas	838.72	J/mol×K	919.22	Calculated Property
Cp,gas	864.62	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0133465; 0.0000801]	Pa×s	[297.16; 604.91]	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			-1.43726e+01
Coefficient B			2.98826e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			297.16
Temperature range, max.			604.91
η	0.0133465	Pa×s	297.16	Calculated Property
η	0.0047280	Pa×s	331.35	Calculated Property
η	0.0020338	Pa×s	365.55	Calculated Property
η	0.0010107	Pa×s	399.74	Calculated Property
η	0.0005608	Pa×s	433.94	Calculated Property
η	0.0003391	Pa×s	468.13	Calculated Property
η	0.0002196	Pa×s	502.33	Calculated Property
η	0.0001503	Pa×s	536.52	Calculated Property
η	0.0001077	Pa×s	570.72	Calculated Property
η	0.0000801	Pa×s	604.91	Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, 2,2,4-trimethyl-3-carboxyisopropyl, isobutyl ester.

Sources

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

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