Chemical Properties of 5,9-Undecadien-2-one, 6,10-dimethyl-, (Z)- (CAS 3879-26-3)

InChI

InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9-

InChI Key

HNZUNIKWNYHEJJ-XFXZXTDPSA-N

Formula

C13H22O

SMILES

CC(=O)CCC=C(C)CCC=C(C)C

Molecular Weight¹

194.31

CAS

3879-26-3

Other Names

• cis-Geranylacetone
• Nerylacetone
• cis-6,10-dimethyl-5,9-undecadien-2-one

• 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.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point 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	-295.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.81	kJ/mol	Joback Calculated Property
ΔvapH°	71.56	kJ/mol	Relay (1.0) Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
log10WS	-3.47		Relay (1.0) Calculated Property
logPoct/wat	4.048		Crippen Calculated Property
McVol	187.000	ml/mol	McGowan Calculated Property
Inp	[1412.00; 1457.00]
Inp	Outlier 1412.00		NIST
Inp	1445.00		NIST
Inp	1427.00		NIST
Inp	1434.00		NIST
Inp	1457.00		NIST
Inp	1431.00		NIST
Inp	1432.00		NIST
Inp	1438.00		NIST
Inp	1434.00		NIST
Inp	1435.00		NIST
Inp	1424.00		NIST
Inp	1455.00		NIST
Inp	1431.00		NIST
Inp	1445.00		NIST
Inp	1427.00		NIST
Ip	[1813.00; 1865.00]
Ip	1835.00		NIST
Ip	1838.00		NIST
Ip	1855.00		NIST
Ip	1865.00		NIST
Ip	1813.00		NIST
Ip	1865.00		NIST
Tboil	530.12	K	Relay (1.0) Calculated Property
Tfus	242.28	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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	[254.48; 617.32]	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			-2.93160e+01
Coefficient B			1.25068e+00
Coefficient C			-8.36900e-04
Coefficient D			2.32860e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	254.48	J/mol×K	273.00	Calculated Property
Cp,gas	318.71	J/mol×K	353.78	Calculated Property
Cp,gas	375.24	J/mol×K	434.56	Calculated Property
Cp,gas	424.82	J/mol×K	515.33	Calculated Property
Cp,gas	468.16	J/mol×K	596.11	Calculated Property
Cp,gas	506.02	J/mol×K	676.89	Calculated Property
Cp,gas	539.13	J/mol×K	757.67	Calculated Property
Cp,gas	568.23	J/mol×K	838.44	Calculated Property
Cp,gas	594.05	J/mol×K	919.22	Calculated Property
Cp,gas	617.32	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 5,9-Undecadien-2-one, 6,10-dimethyl-, (Z)-.

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