Chemical Properties of Hexanoic acid, 3,5,5-trimethyl-, pentadec-4-yl ester

InChI

InChI=1S/C24H48O2/c1-7-9-10-11-12-13-14-15-16-18-22(17-8-2)26-23(25)19-21(3)20-24(4,5)6/h21-22H,7-20H2,1-6H3

InChI Key

VCZZNJDGVJYDCB-UHFFFAOYSA-N

Formula

C24H48O2

SMILES

CCCCCCCCCCCC(CCC)OC(=O)CC(C)CC(C)(C)C

Molecular Weight¹

368.64

• 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

Property	Value	Unit	Source
ΔfusH°	47.82	kJ/mol	Joback Calculated Property
ΔvapH°	99.40	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	8.082		Crippen Calculated Property
McVol	356.460	ml/mol	McGowan Calculated Property
Inp	[2273.00; 2273.00]
Inp	2273.00		NIST
Inp	2273.00		NIST
Tboil	600.56	K	Relay (1.0) Calculated Property
Tfus	247.48	K	Relay (1.0) Calculated Property

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	[528.86; 1268.16]	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			-2.13560e+01
Coefficient B			2.36672e+00
Coefficient C			-1.36540e-03
Coefficient D			2.88200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	528.86	J/mol×K	273.00	Calculated Property
Cp,gas	657.81	J/mol×K	353.78	Calculated Property
Cp,gas	772.93	J/mol×K	434.56	Calculated Property
Cp,gas	875.13	J/mol×K	515.33	Calculated Property
Cp,gas	965.33	J/mol×K	596.11	Calculated Property
Cp,gas	1044.43	J/mol×K	676.89	Calculated Property
Cp,gas	1113.36	J/mol×K	757.67	Calculated Property
Cp,gas	1173.02	J/mol×K	838.44	Calculated Property
Cp,gas	1224.31	J/mol×K	919.22	Calculated Property
Cp,gas	1268.16	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0026308; 0.0000488]	Pa×s	[374.99; 689.79]	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			-1.46772e+01
Coefficient B			3.27618e+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.			374.99
Temperature range, max.			689.79
η	0.0026308	Pa×s	374.99	Calculated Property
η	0.0012485	Pa×s	409.97	Calculated Property
η	0.0006661	Pa×s	444.94	Calculated Property
η	0.0003895	Pa×s	479.92	Calculated Property
η	0.0002450	Pa×s	514.90	Calculated Property
η	0.0001634	Pa×s	549.88	Calculated Property
η	0.0001144	Pa×s	584.85	Calculated Property
η	0.0000834	Pa×s	619.83	Calculated Property
η	0.0000629	Pa×s	654.81	Calculated Property
η	0.0000488	Pa×s	689.79	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, pentadec-4-yl 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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