Chemical Properties of Propanoic acid, 3-hydroxy-2-methyl, 2,4,4-trimethylpentyl ester

InChI

InChI=1S/C12H24O3/c1-9(6-12(3,4)5)8-15-11(14)10(2)7-13/h9-10,13H,6-8H2,1-5H3

InChI Key

UWYBMAMAOBQGNK-UHFFFAOYSA-N

Formula

C12H24O3

SMILES

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

Molecular Weight¹

216.32

Other Names

• propionic acid, -3-hydroxy-2-methyl-, 2,4,4-trimethylpentyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• 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, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[286.80; 667.74]	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			-5.15700e+00
Coefficient B			1.26070e+00
Coefficient C			-7.43000e-04
Coefficient D			1.55200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	286.80	J/mol×K	273.00	Calculated Property
Cp,gas	354.73	J/mol×K	353.78	Calculated Property
Cp,gas	415.12	J/mol×K	434.56	Calculated Property
Cp,gas	468.45	J/mol×K	515.33	Calculated Property
Cp,gas	515.21	J/mol×K	596.11	Calculated Property
Cp,gas	555.90	J/mol×K	676.89	Calculated Property
Cp,gas	591.01	J/mol×K	757.67	Calculated Property
Cp,gas	621.03	J/mol×K	838.44	Calculated Property
Cp,gas	646.44	J/mol×K	919.22	Calculated Property
Cp,gas	667.74	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0302728; 0.0000809]	Pa×s	[300.57; 557.30]	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			-1.63592e+01
Coefficient B			3.86585e+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.			300.57
Temperature range, max.			557.30
η	0.0302728	Pa×s	300.57	Calculated Property
η	0.0099287	Pa×s	329.10	Calculated Property
η	0.0038902	Pa×s	357.62	Calculated Property
η	0.0017505	Pa×s	386.15	Calculated Property
η	0.0008792	Pa×s	414.67	Calculated Property
η	0.0004825	Pa×s	443.20	Calculated Property
η	0.0002847	Pa×s	471.72	Calculated Property
η	0.0001784	Pa×s	500.25	Calculated Property
η	0.0001176	Pa×s	528.77	Calculated Property
η	0.0000809	Pa×s	557.30	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 3-hydroxy-2-methyl, 2,4,4-trimethylpentyl 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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