Chemical Properties of Hexanoic acid, 3,5,5-trimethyl-, hexyl ester

InChI

InChI=1S/C15H30O2/c1-6-7-8-9-10-17-14(16)11-13(2)12-15(3,4)5/h13H,6-12H2,1-5H3

InChI Key

QMINKKOXQXKWDS-UHFFFAOYSA-N

Formula

C15H30O2

SMILES

CCCCCCOC(=O)CC(C)CC(C)(C)C

Molecular Weight¹

242.40

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[338.25; 803.31]	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			-1.14930e+01
Coefficient B			1.50580e+00
Coefficient C			-8.72600e-04
Coefficient D			1.81600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	338.25	J/mol×K	273.00	Calculated Property
Cp,gas	420.05	J/mol×K	353.78	Calculated Property
Cp,gas	492.98	J/mol×K	434.56	Calculated Property
Cp,gas	557.61	J/mol×K	515.33	Calculated Property
Cp,gas	614.52	J/mol×K	596.11	Calculated Property
Cp,gas	664.28	J/mol×K	676.89	Calculated Property
Cp,gas	707.46	J/mol×K	757.67	Calculated Property
Cp,gas	744.65	J/mol×K	838.44	Calculated Property
Cp,gas	776.40	J/mol×K	919.22	Calculated Property
Cp,gas	803.31	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0075538; 0.0001585]	Pa×s	[288.56; 540.70]	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			-1.31714e+01
Coefficient B			2.39092e+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.			288.56
Temperature range, max.			540.70
η	0.0075538	Pa×s	288.56	Calculated Property
η	0.0036284	Pa×s	316.58	Calculated Property
η	0.0019636	Pa×s	344.59	Calculated Property
η	0.0011654	Pa×s	372.61	Calculated Property
η	0.0007440	Pa×s	400.62	Calculated Property
η	0.0005037	Pa×s	428.64	Calculated Property
η	0.0003577	Pa×s	456.66	Calculated Property
η	0.0002643	Pa×s	484.67	Calculated Property
η	0.0002019	Pa×s	512.69	Calculated Property
η	0.0001585	Pa×s	540.70	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, hexyl ester.

Sources

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

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