Chemical Properties of Caryophyllenol II (CAS 32214-89-4)

InChI

InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5-

InChI Key

DWUYGFWOANEJRE-WZUFQYTHSA-N

Formula

C15H24O

SMILES

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

Molecular Weight¹

220.35

CAS

32214-89-4

Other Names

• caryophylla-2(12),6-dien-5«beta»-ol (caryophyllenol II)
• [1R-(1R*,3E,5R*,9S*)]-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-3-en-5-ol

• 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°	19.98	kJ/mol	Joback Calculated Property
ΔvapH°	93.27	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.696		Crippen Calculated Property
McVol	197.760	ml/mol	McGowan Calculated Property
Inp	[1633.00; 1676.00]
Inp	1675.00		NIST
Inp	1676.00		NIST
Inp	1661.00		NIST
Inp	1661.00		NIST
Inp	1671.00		NIST
Inp	1644.00		NIST
Inp	1674.00		NIST
Inp	1656.00		NIST
Inp	1655.00		NIST
Inp	1633.00		NIST
Inp	1633.00		NIST
Inp	1675.00		NIST
Inp	1661.00		NIST
Inp	1656.00		NIST
I	[2350.00; 2396.00]
I	Outlier 2350.00		NIST
I	2392.00		NIST
I	2392.00		NIST
I	2392.00		NIST
I	2396.00		NIST
I	2392.00		NIST
I	2392.00		NIST
I	2392.00		NIST
I	2392.00		NIST
I	2392.00		NIST
I	2392.00		NIST
I	2392.00		NIST
I	2392.00		NIST
I	2392.00		NIST
I	2392.00		NIST
I	2392.00		NIST
I	2396.00		NIST
I	Outlier 2350.00		NIST
I	2392.00		NIST
Tboil	578.67	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[258.03; 734.63]	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			-1.25290e+02
Coefficient B			1.72256e+00
Coefficient C			-1.28064e-03
Coefficient D			4.18000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	258.03	J/mol×K	273.00	Calculated Property
Cp,gas	342.34	J/mol×K	353.78	Calculated Property
Cp,gas	415.73	J/mol×K	434.56	Calculated Property
Cp,gas	479.51	J/mol×K	515.33	Calculated Property
Cp,gas	535.02	J/mol×K	596.11	Calculated Property
Cp,gas	583.57	J/mol×K	676.89	Calculated Property
Cp,gas	626.48	J/mol×K	757.67	Calculated Property
Cp,gas	665.08	J/mol×K	838.44	Calculated Property
Cp,gas	700.69	J/mol×K	919.22	Calculated Property
Cp,gas	734.63	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Caryophyllenol II.

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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