Chemical Properties of (1R,9R,E)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene (CAS 68832-35-9)

InChI

InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m1/s1

InChI Key

NPNUFJAVOOONJE-BLOBHPOZSA-N

Formula

C15H24

SMILES

C=C1CCC=C(C)CCC2C1CC2(C)C

Molecular Weight¹

204.35

CAS

68832-35-9

Other Names

• Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1R,4E,9R)-
• Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, [1R-(1R*,4E,9R*)]-
• (+)-9-epi-«beta»-Caryophyllene
• 9-epi-(E)-Caryophyllene
• 9-epi-trans-Caryophyllene
• 9-epi-«beta»-Caryophyllene
• epi-«beta»-Caryophyllene
• 9-epi-(E)-Caryophillene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	14.82	kJ/mol	Joback Calculated Property
ΔvapH°	64.02	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.725		Crippen Calculated Property
McVol	191.890	ml/mol	McGowan Calculated Property
Inp	[1429.00; 1475.00]
Inp	1466.00		NIST
Inp	1457.00		NIST
Inp	1455.00		NIST
Inp	1465.00		NIST
Inp	1470.00		NIST
Inp	1467.00		NIST
Inp	1463.00		NIST
Inp	1466.00		NIST
Inp	Outlier 1429.00		NIST
Inp	1465.00		NIST
Inp	1468.00		NIST
Inp	1467.00		NIST
Inp	1466.00		NIST
Inp	1471.00		NIST
Inp	1475.00		NIST
Inp	1472.00		NIST
Inp	1467.00		NIST
Inp	1462.00		NIST
Inp	1451.00		NIST
Inp	1467.00		NIST
Inp	1467.00		NIST
Inp	1457.00		NIST
Inp	1474.00		NIST
Inp	1462.00		NIST
Inp	1457.00		NIST
Inp	1467.00		NIST
Inp	1465.00		NIST
Inp	1465.00		NIST
Inp	1471.00		NIST
I	[1563.00; 1630.00]
I	1563.00		NIST
I	1630.00		NIST
I	1572.00		NIST
Tboil	544.66	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[501.89; 624.44]	J/mol×K	[576.50; 802.34]
Cp,gas	501.89	J/mol×K	576.50	Joback Calculated Property
Cp,gas	525.41	J/mol×K	614.14	Joback Calculated Property
Cp,gas	547.50	J/mol×K	651.78	Joback Calculated Property
Cp,gas	568.31	J/mol×K	689.42	Joback Calculated Property
Cp,gas	587.97	J/mol×K	727.06	Joback Calculated Property
Cp,gas	606.64	J/mol×K	764.70	Joback Calculated Property
Cp,gas	624.44	J/mol×K	802.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to (1R,9R,E)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene.

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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