Chemical Properties of «alpha»-Bisabolol acetate

InChI

InChI=1S/C17H28O2/c1-13(2)7-6-12-17(5,19-15(4)18)16-10-8-14(3)9-11-16/h7-8,16H,6,9-12H2,1-5H3/t16-,17-/m1/s1

InChI Key

RQYNNIWGGJJGDH-IAGOWNOFSA-N

Formula

C17H28O2

SMILES

CC(=O)OC(C)(CCC=C(C)C)C1CC=C(C)CC1

Molecular Weight¹

264.40

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	28.30	kJ/mol	Joback Calculated Property
logPoct/wat	4.801		Crippen Calculated Property
McVol	238.370	ml/mol	McGowan Calculated Property
Inp	[1798.00; 1798.00]
Inp	1798.00		NIST
Inp	1798.00		NIST
Tboil	570.69	K	Relay (1.0) Calculated Property
Tfus	256.91	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[325.10; 825.83]	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			-6.90280e+01
Coefficient B			1.71640e+00
Coefficient C			-1.06554e-03
Coefficient D			2.44000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	325.10	J/mol×K	273.00	Calculated Property
Cp,gas	415.64	J/mol×K	353.78	Calculated Property
Cp,gas	495.65	J/mol×K	434.56	Calculated Property
Cp,gas	565.91	J/mol×K	515.33	Calculated Property
Cp,gas	627.18	J/mol×K	596.11	Calculated Property
Cp,gas	680.25	J/mol×K	676.89	Calculated Property
Cp,gas	725.88	J/mol×K	757.67	Calculated Property
Cp,gas	764.83	J/mol×K	838.44	Calculated Property
Cp,gas	797.89	J/mol×K	919.22	Calculated Property
Cp,gas	825.83	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to «alpha»-Bisabolol acetate.

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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