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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[293.58; 785.13]	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			-3.73470e+01
Coefficient B			1.36798e+00
Coefficient C			-5.80200e-04
Coefficient D			3.47000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	293.58	J/mol×K	273.00	Calculated Property
Cp,gas	375.53	J/mol×K	353.78	Calculated Property
Cp,gas	450.40	J/mol×K	434.56	Calculated Property
Cp,gas	518.28	J/mol×K	515.33	Calculated Property
Cp,gas	579.30	J/mol×K	596.11	Calculated Property
Cp,gas	633.55	J/mol×K	676.89	Calculated Property
Cp,gas	681.15	J/mol×K	757.67	Calculated Property
Cp,gas	722.21	J/mol×K	838.44	Calculated Property
Cp,gas	756.83	J/mol×K	919.22	Calculated Property
Cp,gas	785.13	J/mol×K	1000.00	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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.