Chemical Properties of 4-Desmethyl caryophylla-8(14)-en-5-one

InChI

InChI=1S/C14H22O/c1-10-7-8-11(15)5-4-6-13-12(10)9-14(13,2)3/h12-13H,1,4-9H2,2-3H3

InChI Key

SVROROODYLVLSH-UHFFFAOYSA-N

Formula

C14H22O

SMILES

C=C1CCC(=O)CCCC2C1CC2(C)C

Molecular Weight¹

206.32

Other Names

• des-4-Methyl-caryophyll-8(14)-en-5-one
• 4-Desmethylcaryophyll-8(14)-en-5-one

• 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°	10.91	kJ/mol	Joback Calculated Property
ΔvapH°	71.93	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.738		Crippen Calculated Property
McVol	183.670	ml/mol	McGowan Calculated Property
Inp	1539.00		NIST
I	[2020.00; 2020.00]
I	2020.00		NIST
I	2020.00		NIST
I	2020.00		NIST
Tboil	567.70	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	[232.34; 691.18]	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			-1.21260e+02
Coefficient B			1.56724e+00
Coefficient C			-1.08700e-03
Coefficient D			3.32200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	232.34	J/mol×K	273.00	Calculated Property
Cp,gas	311.86	J/mol×K	353.78	Calculated Property
Cp,gas	381.79	J/mol×K	434.56	Calculated Property
Cp,gas	443.18	J/mol×K	515.33	Calculated Property
Cp,gas	497.09	J/mol×K	596.11	Calculated Property
Cp,gas	544.57	J/mol×K	676.89	Calculated Property
Cp,gas	586.67	J/mol×K	757.67	Calculated Property
Cp,gas	624.44	J/mol×K	838.44	Calculated Property
Cp,gas	658.92	J/mol×K	919.22	Calculated Property
Cp,gas	691.18	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Desmethyl caryophylla-8(14)-en-5-one.

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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