Chemical Properties of Bisabol-1-one

InChI

InChI=1S/C15H28O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h11-14H,5-10H2,1-4H3

InChI Key

KCRFTEABMBVXDT-UHFFFAOYSA-N

Formula

C15H28O

SMILES

CC(C)CCCC(C)C1CCC(C)CC1=O

Molecular Weight¹

224.38

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-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
IE	9.07	eV	Relay (1.0) Calculated Property
log10WS	-5.19		Relay (1.0) Calculated Property
logPoct/wat	4.454		Crippen Calculated Property
McVol	212.920	ml/mol	McGowan Calculated Property
Inp	[1713.00; 1754.00]
Inp	1754.00		NIST
Inp	1713.00		NIST
Inp	1754.00		NIST
Tboil	549.07	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, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[599.08; 718.18]	J/mol×K	[624.42; 829.91]
Cp,gas	599.08	J/mol×K	624.42	Joback Calculated Property
Cp,gas	621.90	J/mol×K	658.67	Joback Calculated Property
Cp,gas	643.52	J/mol×K	692.92	Joback Calculated Property
Cp,gas	663.95	J/mol×K	727.17	Joback Calculated Property
Cp,gas	683.20	J/mol×K	761.42	Joback Calculated Property
Cp,gas	701.27	J/mol×K	795.66	Joback Calculated Property
Cp,gas	718.18	J/mol×K	829.91	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bisabol-1-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.