Chemical Properties of Longiverbenone (CAS 64180-68-3)

InChI

InChI=1S/C15H22O/c1-9-8-10(16)12-13-11(9)15(12,4)7-5-6-14(13,2)3/h8,11-13H,5-7H2,1-4H3

InChI Key

KTPOZFYJWLGJGH-UHFFFAOYSA-N

Formula

C15H22O

SMILES

CC1=CC(=O)C2C3C1C2(C)CCCC3(C)C

Molecular Weight¹

218.33

CAS

64180-68-3

Other Names

• Vulgarone B
• Longiverbenone (vulgarone B)

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	14.70	kJ/mol	Joback Calculated Property
logPoct/wat	3.594		Crippen Calculated Property
McVol	186.900	ml/mol	McGowan Calculated Property
Inp	[1627.00; 1694.00]
Inp	1627.00		NIST
Inp	1651.00		NIST
Inp	1647.00		NIST
Inp	1670.00		NIST
Inp	1641.00		NIST
Inp	1649.00		NIST
Inp	1658.20		NIST
Inp	1678.00		NIST
Inp	1648.00		NIST
Inp	1647.00		NIST
Inp	1637.00		NIST
Inp	1675.00		NIST
Inp	Outlier 1694.00		NIST
Inp	1651.00		NIST
Inp	1647.00		NIST
Inp	1647.00		NIST
Inp	1632.00		NIST
Inp	1658.20		NIST
Inp	1678.00		NIST
Inp	1651.00		NIST
Inp	1675.00		NIST
Inp	1632.00		NIST
Inp	1627.00		NIST
I	[2222.00; 2270.00]
I	2254.00		NIST
I	2270.00		NIST
I	2265.00		NIST
I	Outlier 2222.00		NIST
I	2254.00		NIST
I	2265.00		NIST
I	2270.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization 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	[242.70; 728.73]	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			-2.01310e+02
Coefficient B			2.10938e+00
Coefficient C			-1.99064e-03
Coefficient D			8.11300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	242.70	J/mol×K	273.00	Calculated Property
Cp,gas	331.72	J/mol×K	353.78	Calculated Property
Cp,gas	406.00	J/mol×K	434.56	Calculated Property
Cp,gas	468.10	J/mol×K	515.33	Calculated Property
Cp,gas	520.60	J/mol×K	596.11	Calculated Property
Cp,gas	566.05	J/mol×K	676.89	Calculated Property
Cp,gas	607.02	J/mol×K	757.67	Calculated Property
Cp,gas	646.08	J/mol×K	838.44	Calculated Property
Cp,gas	685.80	J/mol×K	919.22	Calculated Property
Cp,gas	728.73	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Longiverbenone.

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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