Chemical Properties of Hexanoic acid, 3,5,5-trimethyl-, tetradec-7-yl ester

InChI

InChI=1S/C23H46O2/c1-7-9-11-13-15-17-21(16-14-12-10-8-2)25-22(24)18-20(3)19-23(4,5)6/h20-21H,7-19H2,1-6H3

InChI Key

CTNLVQLBSKKQOV-UHFFFAOYSA-N

Formula

C23H46O2

SMILES

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

Molecular Weight¹

354.62

• 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°	45.23	kJ/mol	Joback Calculated Property
logPoct/wat	7.691		Crippen Calculated Property
McVol	342.370	ml/mol	McGowan Calculated Property
Inp	[2148.00; 2148.00]
Inp	2148.00		NIST
Inp	2148.00		NIST
Tboil	593.48	K	Relay (1.0) Calculated Property
Tfus	240.35	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	[507.65; 1216.57]	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			-2.04470e+01
Coefficient B			2.27172e+00
Coefficient C			-1.31100e-03
Coefficient D			2.76300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	507.65	J/mol×K	273.00	Calculated Property
Cp,gas	631.39	J/mol×K	353.78	Calculated Property
Cp,gas	741.85	J/mol×K	434.56	Calculated Property
Cp,gas	839.90	J/mol×K	515.33	Calculated Property
Cp,gas	926.42	J/mol×K	596.11	Calculated Property
Cp,gas	1002.27	J/mol×K	676.89	Calculated Property
Cp,gas	1068.34	J/mol×K	757.67	Calculated Property
Cp,gas	1125.50	J/mol×K	838.44	Calculated Property
Cp,gas	1174.62	J/mol×K	919.22	Calculated Property
Cp,gas	1216.57	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0031247; 0.0000565]	Pa×s	[363.72; 671.85]	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			-1.45170e+01
Coefficient B			3.18202e+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.			363.72
Temperature range, max.			671.85
η	0.0031247	Pa×s	363.72	Calculated Property
η	0.0014721	Pa×s	397.96	Calculated Property
η	0.0007814	Pa×s	432.19	Calculated Property
η	0.0004552	Pa×s	466.43	Calculated Property
η	0.0002855	Pa×s	500.67	Calculated Property
η	0.0001901	Pa×s	534.90	Calculated Property
η	0.0001329	Pa×s	569.14	Calculated Property
η	0.0000968	Pa×s	603.37	Calculated Property
η	0.0000729	Pa×s	637.61	Calculated Property
η	0.0000565	Pa×s	671.85	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, tetradec-7-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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