Chemical Properties of Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-,[1R-(1R*,4Z,9S*)]- (CAS 118-65-0)

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-/m0/s1

InChI Key

NPNUFJAVOOONJE-BJLYVFBQSA-N

Formula

C15H24

SMILES

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

Molecular Weight¹

204.35

CAS

118-65-0

Other Names

• (-)-isocaryophyllene
• (1R,9S,Z)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene
• (Z)-caryophyllene
• (Z)-«beta»-Caryophyllene
• Bicyclo(7.2.0)undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1R,4Z,9S)-
• [1R-(1R*,4Z,9S*)]-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene
• cis-caryophyllene
• isocaryophyllene
• «beta»-cis-Caryophyllene
• «gamma»-Caryophyllene

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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°	61.73	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.725		Crippen Calculated Property
McVol	191.890	ml/mol	McGowan Calculated Property
Inp	[1383.00; 1447.00]
Inp	Outlier 1447.00		NIST
Inp	1428.00		NIST
Inp	Outlier 1434.00		NIST
Inp	1407.00		NIST
Inp	1411.00		NIST
Inp	1427.00		NIST
Inp	1404.00		NIST
Inp	1405.00		NIST
Inp	1411.00		NIST
Inp	1419.00		NIST
Inp	1408.00		NIST
Inp	1409.00		NIST
Inp	1416.00		NIST
Inp	1418.00		NIST
Inp	1396.00		NIST
Inp	1402.00		NIST
Inp	1419.00		NIST
Inp	1404.00		NIST
Inp	1404.00		NIST
Inp	1404.00		NIST
Inp	1408.00		NIST
Inp	1405.00		NIST
Inp	1406.00		NIST
Inp	1414.00		NIST
Inp	1404.00		NIST
Inp	1404.00		NIST
Inp	1404.00		NIST
Inp	1396.00		NIST
Inp	1404.00		NIST
Inp	1397.00		NIST
Inp	1399.00		NIST
Inp	1429.70		NIST
Inp	1404.00		NIST
Inp	1411.00		NIST
Inp	1404.00		NIST
Inp	1404.00		NIST
Inp	1405.00		NIST
Inp	1430.00		NIST
Inp	1405.00		NIST
Inp	1421.00		NIST
Inp	1413.40		NIST
Inp	1394.00		NIST
Inp	1431.00		NIST
Inp	1407.00		NIST
Inp	1405.30		NIST
Inp	1389.60		NIST
Inp	1413.00		NIST
Inp	Outlier 1383.00		NIST
Inp	1404.00		NIST
Inp	1431.00		NIST
Inp	1431.00		NIST
Inp	1411.00		NIST
Inp	1407.00		NIST
Inp	1404.00		NIST
Inp	1405.00		NIST
Inp	1403.00		NIST
Inp	1406.00		NIST
Inp	1405.00		NIST
Inp	1408.00		NIST
Inp	1409.00		NIST
Inp	1404.00		NIST
Inp	1418.00		NIST
Inp	1410.00		NIST
Inp	Outlier 1442.00		NIST
Inp	1402.00		NIST
Inp	1404.00		NIST
Inp	1412.00		NIST
Inp	1409.00		NIST
Inp	1409.00		NIST
Inp	1403.00		NIST
Inp	1405.00		NIST
Inp	1405.00		NIST
Inp	1403.00		NIST
Inp	1404.00		NIST
Inp	Outlier 1383.00		NIST
Inp	1401.00		NIST
Inp	1391.00		NIST
Inp	1387.00		NIST
Inp	1399.00		NIST
Inp	Outlier 1439.00		NIST
Inp	1425.00		NIST
Inp	1395.00		NIST
Inp	1409.00		NIST
Inp	1404.00		NIST
Inp	1395.00		NIST
Inp	1394.00		NIST
Inp	1413.00		NIST
Inp	1408.00		NIST
Inp	1426.00		NIST
Inp	1426.00		NIST
Inp	1414.00		NIST
Inp	1409.00		NIST
Inp	1405.00		NIST
Inp	1414.00		NIST
Inp	1411.00		NIST
Inp	1411.00		NIST
Inp	1409.00		NIST
Inp	1409.00		NIST
Inp	1409.00		NIST
Inp	1409.00		NIST
Inp	1418.00		NIST
Inp	1422.00		NIST
Inp	1404.00		NIST
Inp	1395.00		NIST
Inp	1422.00		NIST
Inp	1406.00		NIST
Inp	1413.40		NIST
Inp	1389.60		NIST
Inp	Outlier 1447.00		NIST
Inp	1408.00		NIST
Inp	1402.00		NIST
Inp	1404.00		NIST
Inp	1399.00		NIST
Inp	1405.00		NIST
I	[1562.00; 1648.00]
I	Outlier 1648.00		NIST
I	1589.00		NIST
I	1591.00		NIST
I	1582.00		NIST
I	1570.00		NIST
I	1627.00		NIST
I	1573.00		NIST
I	1596.00		NIST
I	1572.00		NIST
I	1567.00		NIST
I	1573.00		NIST
I	1585.80		NIST
I	1562.00		NIST
I	1600.00		NIST
I	1604.00		NIST
I	1589.00		NIST
I	1589.00		NIST
I	1596.00		NIST
I	1562.00		NIST
I	1589.00		NIST
I	1591.00		NIST
I	Outlier 1648.00		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	[501.77; 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
ΔvapH	66.00	kJ/mol	298.15	Thermochemical properties of sesquiterpenes in natural products by correlation gas chromatography: Application to bergamotene oil

Similar Compounds

Find more compounds similar to Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-,[1R-(1R*,4Z,9S*)]-.

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
• Thermochemical properties of sesquiterpenes in natural products by correlation gas chromatography: Application to bergamotene oil
• Joback Method
• McGowan Method
• NIST Webbook

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