Chemical Properties of Bisabolone

InChI

InChI=1S/C15H26O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5,11,13-14H,6-10H2,1-4H3

InChI Key

FFZCGQYOMOOQNB-UHFFFAOYSA-N

Formula

C15H26O

SMILES

CC1=CCC(C(C)CCC(=O)C(C)C)CC1

Molecular Weight¹

222.37

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : 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
ΔfH°gas	-338.44	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.83	kJ/mol	Joback Calculated Property
ΔvapH°	75.55	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.374		Crippen Calculated Property
McVol	208.620	ml/mol	McGowan Calculated Property
Inp	[1744.00; 1750.00]
Inp	1750.00		NIST
Inp	1750.00		NIST
Inp	1746.00		NIST
Inp	1744.00		NIST
Inp	1744.00		NIST
I	[2036.00; 2036.00]
I	2036.00		NIST
I	2036.00		NIST
Tboil	551.95	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[281.94; 734.02]	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			-5.02780e+01
Coefficient B			1.41928e+00
Coefficient C			-7.81140e-04
Coefficient D			1.46160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	281.94	J/mol×K	273.00	Calculated Property
Cp,gas	360.54	J/mol×K	353.78	Calculated Property
Cp,gas	430.96	J/mol×K	434.56	Calculated Property
Cp,gas	493.68	J/mol×K	515.33	Calculated Property
Cp,gas	549.15	J/mol×K	596.11	Calculated Property
Cp,gas	597.84	J/mol×K	676.89	Calculated Property
Cp,gas	640.21	J/mol×K	757.67	Calculated Property
Cp,gas	676.73	J/mol×K	838.44	Calculated Property
Cp,gas	707.84	J/mol×K	919.22	Calculated Property
Cp,gas	734.02	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0053674; 0.0002096]	Pa×s	[299.40; 575.96]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.19806e+01
Coefficient B			2.02192e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			299.40
Temperature range, max.			575.96
η	0.0053674	Pa×s	299.40	Calculated Property
η	0.0028627	Pa×s	330.13	Calculated Property
η	0.0016993	Pa×s	360.86	Calculated Property
η	0.0010948	Pa×s	391.59	Calculated Property
η	0.0007519	Pa×s	422.31	Calculated Property
η	0.0005434	Pa×s	453.04	Calculated Property
η	0.0004093	Pa×s	483.77	Calculated Property
η	0.0003189	Pa×s	514.50	Calculated Property
η	0.0002555	Pa×s	545.23	Calculated Property
η	0.0002096	Pa×s	575.96	Calculated Property

Similar Compounds

Find more compounds similar to Bisabolone.

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.
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