Chemical Properties of Hexanoic acid, 3,5,5-trimethyl-, tridec-6-yl ester

InChI

InChI=1S/C22H44O2/c1-7-9-11-12-14-16-20(15-13-10-8-2)24-21(23)17-19(3)18-22(4,5)6/h19-20H,7-18H2,1-6H3

InChI Key

AUFHVUVLSWCFOE-UHFFFAOYSA-N

Formula

C22H44O2

SMILES

CCCCCCCC(CCCCC)OC(=O)CC(C)CC(C)(C)C

Molecular Weight¹

340.58

• 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.
• 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°	42.64	kJ/mol	Joback Calculated Property
logPoct/wat	7.301		Crippen Calculated Property
McVol	328.280	ml/mol	McGowan Calculated Property
Inp	[2056.00; 2056.00]
Inp	2056.00		NIST
Inp	2056.00		NIST
Tboil	584.49	K	Relay (1.0) Calculated Property
Tfus	235.09	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[486.43; 1164.98]	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			-1.95380e+01
Coefficient B			2.17672e+00
Coefficient C			-1.25660e-03
Coefficient D			2.64400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	486.43	J/mol×K	273.00	Calculated Property
Cp,gas	604.97	J/mol×K	353.78	Calculated Property
Cp,gas	710.77	J/mol×K	434.56	Calculated Property
Cp,gas	804.67	J/mol×K	515.33	Calculated Property
Cp,gas	887.51	J/mol×K	596.11	Calculated Property
Cp,gas	960.11	J/mol×K	676.89	Calculated Property
Cp,gas	1023.33	J/mol×K	757.67	Calculated Property
Cp,gas	1077.99	J/mol×K	838.44	Calculated Property
Cp,gas	1124.93	J/mol×K	919.22	Calculated Property
Cp,gas	1164.98	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0037083; 0.0000651]	Pa×s	[352.45; 654.39]	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			-1.43583e+01
Coefficient B			3.08786e+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.			352.45
Temperature range, max.			654.39
η	0.0037083	Pa×s	352.45	Calculated Property
η	0.0017317	Pa×s	386.00	Calculated Property
η	0.0009134	Pa×s	419.55	Calculated Property
η	0.0005296	Pa×s	453.10	Calculated Property
η	0.0003311	Pa×s	486.65	Calculated Property
η	0.0002199	Pa×s	520.20	Calculated Property
η	0.0001535	Pa×s	553.74	Calculated Property
η	0.0001116	Pa×s	587.29	Calculated Property
η	0.0000840	Pa×s	620.84	Calculated Property
η	0.0000651	Pa×s	654.39	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, tridec-6-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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