Chemical Properties of 2,6,10-Cycloundecatrien-1-one, 2,6,9,9-tetramethyl-, (E,E,E)- (CAS 471-05-6)

InChI

InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8-,13-7-

InChI Key

GIHNTRQPEMKFKO-RTTFEGKLSA-N

Formula

C15H22O

SMILES

CC1=CCC(C)(C)C=CC(=O)C(C)=CCC1

Molecular Weight¹

218.33

CAS

471-05-6

Other Names

• Zerumbone
• Zerumbene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-18.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-301.47	kJ/mol	Joback Calculated Property
ΔfusH°	12.04	kJ/mol	Joback Calculated Property
ΔvapH°	55.57	kJ/mol	Joback Calculated Property
log10WS	-4.60		Crippen Calculated Property
logPoct/wat	4.214		Crippen Calculated Property
McVol	200.020	ml/mol	McGowan Calculated Property
Pc	2123.64	kPa	Joback Calculated Property
Inp	[1710.00; 1754.00]
Inp	1733.00		NIST
Inp	Outlier 1710.00		NIST
Inp	1732.00		NIST
Inp	1733.00		NIST
Inp	1731.00		NIST
Inp	1754.00		NIST
Inp	1753.93		NIST
Inp	1727.00		NIST
Inp	1731.00		NIST
Inp	1731.00		NIST
Inp	1733.00		NIST
Inp	1732.00		NIST
Inp	1733.00		NIST
I	2273.00		NIST
Tboil	659.00	K	Joback Calculated Property
Tc	908.29	K	Joback Calculated Property
Tfus	368.03	K	Joback Calculated Property
Vc	0.732	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[540.35; 659.45]	J/mol×K	[659.00; 908.29]
Cp,gas	540.35	J/mol×K	659.00	Joback Calculated Property
Cp,gas	563.31	J/mol×K	700.55	Joback Calculated Property
Cp,gas	584.92	J/mol×K	742.10	Joback Calculated Property
Cp,gas	605.27	J/mol×K	783.64	Joback Calculated Property
Cp,gas	624.42	J/mol×K	825.19	Joback Calculated Property
Cp,gas	642.46	J/mol×K	866.74	Joback Calculated Property
Cp,gas	659.45	J/mol×K	908.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,6,10-Cycloundecatrien-1-one, 2,6,9,9-tetramethyl-, (E,E,E)-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.