Chemical Properties of Bisabolol oxide (CAS 11087-43-7)

InChI

InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3

InChI Key

WJHRAVIQWFQMKF-UHFFFAOYSA-N

Formula

C15H26O2

SMILES

CC1=CCC(C2(C)CCC(O)C(C)(C)O2)CC1

Molecular Weight¹

238.37

CAS

11087-43-7

• 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_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	20.72	kJ/mol	Joback Calculated Property
logPoct/wat	3.441		Crippen Calculated Property
McVol	207.930	ml/mol	McGowan Calculated Property
Inp	[1635.00; 1655.00]
Inp	1652.00		NIST
Inp	1652.00		NIST
Inp	1635.00		NIST
Inp	1652.00		NIST
Inp	1655.00		NIST
Ip	[2084.00; 2162.00]
Ip	2133.00		NIST
Ip	2133.00		NIST
Ip	Outlier 2084.00		NIST
Ip	2156.00		NIST
Ip	2162.00		NIST
Ip	2156.00		NIST
Ip	2133.00		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	[270.06; 795.17]	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			-1.85370e+02
Coefficient B			2.11938e+00
Coefficient C			-1.84534e-03
Coefficient D			7.06500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	270.06	J/mol×K	273.00	Calculated Property
Cp,gas	364.74	J/mol×K	353.78	Calculated Property
Cp,gas	445.12	J/mol×K	434.56	Calculated Property
Cp,gas	513.44	J/mol×K	515.33	Calculated Property
Cp,gas	571.93	J/mol×K	596.11	Calculated Property
Cp,gas	622.83	J/mol×K	676.89	Calculated Property
Cp,gas	668.37	J/mol×K	757.67	Calculated Property
Cp,gas	710.78	J/mol×K	838.44	Calculated Property
Cp,gas	752.30	J/mol×K	919.22	Calculated Property
Cp,gas	795.17	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Bisabolol oxide.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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