Chemical Properties of (2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trien-1-yl stearate

InChI

InChI=1S/C33H60O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-33(34)35-29-28-32(5)26-22-25-31(4)24-21-23-30(2)3/h23,25,28H,6-22,24,26-27,29H2,1-5H3/b31-25+,32-28+

InChI Key

YQPQEVWUUVTRQA-XPYMXISMSA-N

Formula

C33H60O2

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C

Molecular Weight¹

488.84

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• 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
ΔfH°gas	-809.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	82.27	kJ/mol	Joback Calculated Property
ΔvapH°	142.11	kJ/mol	Relay (1.0) Calculated Property
log10WS	-10.03		Relay (1.0) Calculated Property
logPoct/wat	11.210		Crippen Calculated Property
McVol	470.370	ml/mol	McGowan Calculated Property
Pc	564.20	kPa	Joback Calculated Property
Inp	[3446.50; 3446.50]
Inp	3446.50		NIST
Inp	3446.50		NIST
Tboil	685.22	K	Relay (1.0) Calculated Property
Tc	876.82	K	Relay (1.0) Calculated Property
Tfus	268.70	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[680.32; 1637.38]	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			-4.33190e+01
Coefficient B			3.14380e+00
Coefficient C			-1.93510e-03
Coefficient D			4.72000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	680.32	J/mol×K	273.00	Calculated Property
Cp,gas	847.59	J/mol×K	353.78	Calculated Property
Cp,gas	996.15	J/mol×K	434.56	Calculated Property
Cp,gas	1127.48	J/mol×K	515.33	Calculated Property
Cp,gas	1243.08	J/mol×K	596.11	Calculated Property
Cp,gas	1344.45	J/mol×K	676.89	Calculated Property
Cp,gas	1433.07	J/mol×K	757.67	Calculated Property
Cp,gas	1510.43	J/mol×K	838.44	Calculated Property
Cp,gas	1578.04	J/mol×K	919.22	Calculated Property
Cp,gas	1637.38	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trien-1-yl stearate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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