Chemical Properties of 12-Hydroxy-«beta»-caryophyllene acetate

InChI

InChI=1S/C17H26O2/c1-12-6-5-7-13(2)15-10-17(4,11-19-14(3)18)16(15)9-8-12/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6-/t15-,16-,17?/m0/s1

InChI Key

VKTLOEXWZVKMMV-LAPICBTHSA-N

Formula

C17H26O2

SMILES

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

Molecular Weight¹

262.39

• 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 : 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°	24.37	kJ/mol	Joback Calculated Property
ΔvapH°	83.95	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.268		Crippen Calculated Property
McVol	227.510	ml/mol	McGowan Calculated Property
I	[2331.00; 2331.00]
I	2331.00		NIST
I	2331.00		NIST
I	2331.00		NIST
Tboil	597.31	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	[302.03; 820.59]	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			-1.12929e+02
Coefficient B			1.85026e+00
Coefficient C			-1.31984e-03
Coefficient D			4.03100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	302.03	J/mol×K	273.00	Calculated Property
Cp,gas	394.31	J/mol×K	353.78	Calculated Property
Cp,gas	474.95	J/mol×K	434.56	Calculated Property
Cp,gas	545.23	J/mol×K	515.33	Calculated Property
Cp,gas	606.42	J/mol×K	596.11	Calculated Property
Cp,gas	659.78	J/mol×K	676.89	Calculated Property
Cp,gas	706.61	J/mol×K	757.67	Calculated Property
Cp,gas	748.17	J/mol×K	838.44	Calculated Property
Cp,gas	785.74	J/mol×K	919.22	Calculated Property
Cp,gas	820.59	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 12-Hydroxy-«beta»-caryophyllene acetate.

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.
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