Chemical Properties of Squalene (CAS 111-02-4)

InChI

InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+

InChI Key

YYGNTYWPHWGJRM-AAJYLUCBSA-N

Formula

C30H50

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C

Molecular Weight¹

410.72

CAS

111-02-4

Other Names

• (2E,6E,10E,14E,18E,22E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene
• (6E,10E,14E,18E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene
• (All-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene
• (E,E,E,E)-Squalene
• 2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (2E,6E,10E,14E,18E)-
• 2,6,10,14,18,22-tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (all-E)-
• 2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-Tetracosahexaene
• 2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene-, (all trans)-
• 2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene
• 2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene, (all E)-
• 2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene (all E)
• Nikko Squalane EX
• Spinacen
• Spinacene
• Squalen
• Super Squalene
• Supraene
• all-trans-Squalene
• trans-Spinacene
• trans-Squalene

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	-308.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	66.81	kJ/mol	Joback Calculated Property
ΔvapH°	116.07	kJ/mol	Relay (1.0) Calculated Property
IE	7.63	eV	Relay (1.0) Calculated Property
log10WS	-9.04		Relay (1.0) Calculated Property
logPoct/wat	10.605		Crippen Calculated Property
McVol	407.760	ml/mol	McGowan Calculated Property
Inp	[2814.00; 2847.10]
Inp	2847.10		NIST
Inp	2835.80		NIST
Inp	2833.00		NIST
Inp	2814.00		NIST
Inp	2819.00		NIST
Inp	2832.00		NIST
Inp	2835.80		NIST
Inp	2833.00		NIST
Inp	2847.10		NIST
Ip	[2865.00; 2865.00]
Ip	2865.00		NIST
Ip	2865.00		NIST
Tboil	650.21	K	Relay (1.0) Calculated Property
Tc	819.44	K	Relay (1.0) Calculated Property
Tfus	198.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.

Temperature Dependent Properties

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[558.79; 1381.94]	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			-1.07620e+02
Coefficient B			2.97336e+00
Coefficient C			-2.12480e-03
Coefficient D			6.41000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	558.79	J/mol×K	273.00	Calculated Property
Cp,gas	706.73	J/mol×K	353.78	Calculated Property
Cp,gas	835.83	J/mol×K	434.56	Calculated Property
Cp,gas	948.10	J/mol×K	515.33	Calculated Property
Cp,gas	1045.57	J/mol×K	596.11	Calculated Property
Cp,gas	1130.27	J/mol×K	676.89	Calculated Property
Cp,gas	1204.24	J/mol×K	757.67	Calculated Property
Cp,gas	1269.48	J/mol×K	838.44	Calculated Property
Cp,gas	1328.04	J/mol×K	919.22	Calculated Property
Cp,gas	1381.94	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Squalene.

Mixtures

• Squalene + Carbon dioxide
• Oleic Acid + Squalene + Carbon dioxide
• Squalene + Carbon dioxide + n-Hexadecanoic acid
• Hydrogen + Squalene + Carbon dioxide

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• The vapor pressure and vaporization enthalpy of squalene and squalane by correlation gas chromatography
• Solubility of Squalene and Fatty Acids in Carbon Dioxide at Supercritical Conditions: Binary and Ternary Systems
• High-Pressure Phase Equilibria of the Ternary System Oleic Acid + Squalene + Carbon Dioxide
• High-Pressure Phase Equilibria of Squalene + Carbon Dioxide: New Data and Thermodynamic Modeling
• Solubility of Corosolic Acid in Supercritical Carbon Dioxide and Its Representation Using Density-Based Correlations
• Phase Equilibrium of Hydrogen, Carbon Dioxide, Squalene, and Squalane
• Joback Method
• McGowan Method
• NIST Webbook

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