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

InChI

InChI=1S/C16H30O2/c1-13(11-16(2,3)4)10-15(17)18-12-14-8-6-5-7-9-14/h13-14H,5-12H2,1-4H3

InChI Key

ZYKBYSOILBDXIW-UHFFFAOYSA-N

Formula

C16H30O2

SMILES

CC(CC(=O)OCC1CCCCC1)CC(C)(C)C

Molecular Weight¹

254.41

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	22.46	kJ/mol	Joback Calculated Property
logPoct/wat	4.572		Crippen Calculated Property
McVol	232.880	ml/mol	McGowan Calculated Property
Inp	[1705.00; 1705.00]
Inp	1705.00		NIST
Inp	1705.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization 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	[321.35; 839.97]	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			-7.80070e+01
Coefficient B			1.72288e+00
Coefficient C			-1.00800e-03
Coefficient D			2.03100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	321.35	J/mol×K	273.00	Calculated Property
Cp,gas	414.34	J/mol×K	353.78	Calculated Property
Cp,gas	497.00	J/mol×K	434.56	Calculated Property
Cp,gas	569.95	J/mol×K	515.33	Calculated Property
Cp,gas	633.85	J/mol×K	596.11	Calculated Property
Cp,gas	689.34	J/mol×K	676.89	Calculated Property
Cp,gas	737.05	J/mol×K	757.67	Calculated Property
Cp,gas	777.63	J/mol×K	838.44	Calculated Property
Cp,gas	811.72	J/mol×K	919.22	Calculated Property
Cp,gas	839.97	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0078023; 0.0001347]	Pa×s	[307.21; 588.41]	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			-1.33470e+01
Coefficient B			2.60935e+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.			307.21
Temperature range, max.			588.41
η	0.0078023	Pa×s	307.21	Calculated Property
η	0.0035620	Pa×s	338.45	Calculated Property
η	0.0018566	Pa×s	369.70	Calculated Property
η	0.0010712	Pa×s	400.94	Calculated Property
η	0.0006691	Pa×s	432.19	Calculated Property
η	0.0004454	Pa×s	463.43	Calculated Property
η	0.0003121	Pa×s	494.68	Calculated Property
η	0.0002281	Pa×s	525.92	Calculated Property
η	0.0001727	Pa×s	557.17	Calculated Property
η	0.0001347	Pa×s	588.41	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, cyclohexylmethyl 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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