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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	104.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-248.44	kJ/mol	Joback Calculated Property
ΔfusH°	14.70	kJ/mol	Joback Calculated Property
ΔvapH°	51.35	kJ/mol	Joback Calculated Property
log10WS	-3.71		Crippen Calculated Property
logPoct/wat	3.594		Crippen Calculated Property
McVol	186.900	ml/mol	McGowan Calculated Property
Pc	2187.68	kPa	Joback 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	1678.00		NIST
Inp	1658.20		NIST
Inp	1627.00		NIST
Inp	1675.00		NIST
Inp	1632.00		NIST
Inp	1651.00		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	2270.00		NIST
I	2265.00		NIST
Tboil	634.46	K	Joback Calculated Property
Tc	873.09	K	Joback Calculated Property
Tfus	426.41	K	Joback Calculated Property
Vc	0.718	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[542.90; 662.89]	J/mol×K	[634.46; 873.09]
Cp,gas	542.90	J/mol×K	634.46	Joback Calculated Property
Cp,gas	564.64	J/mol×K	674.23	Joback Calculated Property
Cp,gas	585.28	J/mol×K	714.00	Joback Calculated Property
Cp,gas	605.11	J/mol×K	753.77	Joback Calculated Property
Cp,gas	624.46	J/mol×K	793.54	Joback Calculated Property
Cp,gas	643.61	J/mol×K	833.32	Joback Calculated Property
Cp,gas	662.89	J/mol×K	873.09	Joback Calculated Property

Similar Compounds

Find more compounds similar to Longiverbenone.

Sources

• 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.