Chemical Properties of [R-[R*,R*-(E)]]-3,7,11,15-tetramethylhexadec-2-enyl palmitate (CAS 53950-58-6)

InChI

InChI=1S/C36H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-36(37)38-31-30-35(6)28-22-27-34(5)26-21-25-33(4)24-20-23-32(2)3/h30,32-34H,7-29,31H2,1-6H3/b35-30+/t33-,34-/m1/s1

InChI Key

JDFCEOMVLWWUMP-LDIAVGPLSA-N

Formula

C36H70O2

SMILES

CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

Molecular Weight¹

534.95

CAS

53950-58-6

Other Names

• Phytyl palmitate

• 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	-1068.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	81.69	kJ/mol	Joback Calculated Property
ΔvapH°	143.43	kJ/mol	Relay (1.0) Calculated Property
log10WS	-11.05		Relay (1.0) Calculated Property
logPoct/wat	12.396		Crippen Calculated Property
McVol	521.240	ml/mol	McGowan Calculated Property
Pc	475.07	kPa	Joback Calculated Property
Inp	[3509.30; 3567.70]
Inp	3509.30		NIST
Inp	3567.70		NIST
Inp	3567.70		NIST
Inp	3509.30		NIST
Tboil	699.97	K	Relay (1.0) Calculated Property
Tc	880.31	K	Relay (1.0) Calculated Property
Tfus	268.26	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	[770.72; 1855.47]	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			-2.33460e+01
Coefficient B			3.40672e+00
Coefficient C			-1.93570e-03
Coefficient D			4.07800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	770.72	J/mol×K	273.00	Calculated Property
Cp,gas	957.66	J/mol×K	353.78	Calculated Property
Cp,gas	1124.99	J/mol×K	434.56	Calculated Property
Cp,gas	1274.00	J/mol×K	515.33	Calculated Property
Cp,gas	1405.97	J/mol×K	596.11	Calculated Property
Cp,gas	1522.20	J/mol×K	676.89	Calculated Property
Cp,gas	1623.98	J/mol×K	757.67	Calculated Property
Cp,gas	1712.59	J/mol×K	838.44	Calculated Property
Cp,gas	1789.32	J/mol×K	919.22	Calculated Property
Cp,gas	1855.47	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to [R-[R*,R*-(E)]]-3,7,11,15-tetramethylhexadec-2-enyl palmitate.

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

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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