Chemical Properties of Bisabolol oxide B (CAS 55399-12-7)

InChI

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

InChI Key

RKBAYVATPNYHLW-UHFFFAOYSA-N

Formula

C15H26O2

SMILES

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

Molecular Weight¹

238.37

CAS

55399-12-7

Other Names

• tetrahydro-«alpha»,«alpha»,5-trimethyl-5-(4-methyl-3-cyclohexen-1-yl)furan-2-methanol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-76.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-489.90	kJ/mol	Joback Calculated Property
ΔfusH°	20.64	kJ/mol	Joback Calculated Property
ΔvapH°	69.06	kJ/mol	Joback Calculated Property
log10WS	-4.19		Crippen Calculated Property
logPoct/wat	3.441		Crippen Calculated Property
McVol	207.930	ml/mol	McGowan Calculated Property
Pc	2187.68	kPa	Joback Calculated Property
Inp	[1616.00; 1666.00]
Inp	1654.00		NIST
Inp	1655.00		NIST
Inp	1666.00		NIST
Inp	1654.00		NIST
Inp	1648.00		NIST
Inp	1636.00		NIST
Inp	1616.00		NIST
Inp	1618.00		NIST
Inp	1619.00		NIST
Inp	1619.00		NIST
Inp	1651.00		NIST
Inp	1651.00		NIST
Inp	1656.00		NIST
Inp	1654.00		NIST
Inp	1619.00		NIST
Tboil	693.04	K	Joback Calculated Property
Tc	909.66	K	Joback Calculated Property
Tfus	399.84	K	Joback Calculated Property
Vc	0.761	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[635.37; 741.67]	J/mol×K	[693.04; 909.66]
Cp,gas	635.37	J/mol×K	693.04	Joback Calculated Property
Cp,gas	655.24	J/mol×K	729.14	Joback Calculated Property
Cp,gas	674.05	J/mol×K	765.25	Joback Calculated Property
Cp,gas	691.94	J/mol×K	801.35	Joback Calculated Property
Cp,gas	709.08	J/mol×K	837.46	Joback Calculated Property
Cp,gas	725.60	J/mol×K	873.56	Joback Calculated Property
Cp,gas	741.67	J/mol×K	909.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bisabolol oxide B.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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