Chemical Properties of Hexanoic acid, 3,5,5-trimethyl-, dodec-2-en-1-yl ester

InChI

InChI=1S/C21H40O2/c1-6-7-8-9-10-11-12-13-14-15-16-23-20(22)17-19(2)18-21(3,4)5/h14-15,19H,6-13,16-18H2,1-5H3/b15-14+

InChI Key

CBQKZGDNXBUUSF-CCEZHUSRSA-N

Formula

C21H40O2

SMILES

CCCCCCCCCC=CCOC(=O)CC(C)CC(C)(C)C

Molecular Weight¹

324.54

• 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_c : Critical 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°	43.78	kJ/mol	Joback Calculated Property
ΔvapH°	90.46	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	6.689		Crippen Calculated Property
McVol	309.890	ml/mol	McGowan Calculated Property
Inp	[2138.00; 2138.00]
Inp	2138.00		NIST
Inp	2138.00		NIST
Tboil	581.57	K	Relay (1.0) Calculated Property
Tc	772.32	K	Relay (1.0) Calculated Property
Tfus	248.55	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[451.53; 1082.27]	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			-3.11290e+01
Coefficient B			2.09580e+00
Coefficient C			-1.28280e-03
Coefficient D			3.00400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	451.53	J/mol×K	273.00	Calculated Property
Cp,gas	563.07	J/mol×K	353.78	Calculated Property
Cp,gas	662.02	J/mol×K	434.56	Calculated Property
Cp,gas	749.35	J/mol×K	515.33	Calculated Property
Cp,gas	825.99	J/mol×K	596.11	Calculated Property
Cp,gas	892.91	J/mol×K	676.89	Calculated Property
Cp,gas	951.04	J/mol×K	757.67	Calculated Property
Cp,gas	1001.35	J/mol×K	838.44	Calculated Property
Cp,gas	1044.78	J/mol×K	919.22	Calculated Property
Cp,gas	1082.27	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0030025; 0.0000682]	Pa×s	[351.10; 642.16]	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			-1.41596e+01
Coefficient B			2.93212e+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.			351.10
Temperature range, max.			642.16
η	0.0030025	Pa×s	351.10	Calculated Property
η	0.0014845	Pa×s	383.44	Calculated Property
η	0.0008190	Pa×s	415.78	Calculated Property
η	0.0004923	Pa×s	448.12	Calculated Property
η	0.0003169	Pa×s	480.46	Calculated Property
η	0.0002157	Pa×s	512.80	Calculated Property
η	0.0001536	Pa×s	545.14	Calculated Property
η	0.0001137	Pa×s	577.48	Calculated Property
η	0.0000868	Pa×s	609.82	Calculated Property
η	0.0000682	Pa×s	642.16	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 3,5,5-trimethyl-, dodec-2-en-1-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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