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

• ω : Acentric Factor.
• 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).
• 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).
• 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
ω	0.2793		Relay (1.0) Calculated Property
ΔfG°	196.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-46.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.82	kJ/mol	Joback Calculated Property
ΔvapH°	61.73	kJ/mol	Relay (1.0) Calculated Property
IE	8.38	eV	Relay (1.0) Calculated Property
log10WS	-5.50		Relay (1.0) Calculated Property
logPoct/wat	4.725		Crippen Calculated Property
McVol	191.890	ml/mol	McGowan Calculated Property
Pc	2027.23	kPa	Joback 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
Tc	740.40	K	Relay (1.0) Calculated Property
Tfus	264.95	K	Relay (1.0) Calculated Property
Vc	0.633	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[501.77; 624.31]	J/mol×K	[576.30; 802.06]
Cp,gas	501.77	J/mol×K	576.30	Joback Calculated Property
Cp,gas	525.28	J/mol×K	613.93	Joback Calculated Property
Cp,gas	547.37	J/mol×K	651.55	Joback Calculated Property
Cp,gas	568.18	J/mol×K	689.18	Joback Calculated Property
Cp,gas	587.84	J/mol×K	726.81	Joback Calculated Property
Cp,gas	606.51	J/mol×K	764.43	Joback Calculated Property
Cp,gas	624.31	J/mol×K	802.06	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)
• 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.