Chemical Properties of 11-methylsqualene

InChI

InChI=1S/C31H52/c1-25(2)15-10-17-27(5)19-12-20-29(7)22-14-24-31(9)30(8)23-13-21-28(6)18-11-16-26(3)4/h15-16,19,21-22H,10-14,17-18,20,23-24H2,1-9H3/b27-19+,28-21+,29-22+,31-30+

InChI Key

ONDJHVGPCYSWSC-PXFYGUSISA-N

Formula

C31H52

SMILES

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

Molecular Weight¹

424.74

• 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).
• 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.
• 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	-324.84	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	68.09	kJ/mol	Joback Calculated Property
ΔvapH°	119.37	kJ/mol	Relay (1.0) Calculated Property
IE	7.48	eV	Relay (1.0) Calculated Property
log10WS	-9.04		Relay (1.0) Calculated Property
logPoct/wat	10.995		Crippen Calculated Property
McVol	421.850	ml/mol	McGowan Calculated Property
Inp	[2830.00; 2830.00]
Inp	2830.00		NIST
Inp	2830.00		NIST
Tboil	654.85	K	Relay (1.0) Calculated Property
Tc	830.88	K	Relay (1.0) Calculated Property
Tfus	239.81	K	Relay (1.0) Calculated Property

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[580.16; 1433.26]	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			-1.08220e+02
Coefficient B			3.06828e+00
Coefficient C			-2.18150e-03
Coefficient D			6.54700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	580.16	J/mol×K	273.00	Calculated Property
Cp,gas	733.22	J/mol×K	353.78	Calculated Property
Cp,gas	866.89	J/mol×K	434.56	Calculated Property
Cp,gas	983.23	J/mol×K	515.33	Calculated Property
Cp,gas	1084.31	J/mol×K	596.11	Calculated Property
Cp,gas	1172.19	J/mol×K	676.89	Calculated Property
Cp,gas	1248.96	J/mol×K	757.67	Calculated Property
Cp,gas	1316.68	J/mol×K	838.44	Calculated Property
Cp,gas	1377.43	J/mol×K	919.22	Calculated Property
Cp,gas	1433.26	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 11-methylsqualene.

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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