Chemical Properties of Humulol (CAS 28446-26-6)

InChI

InChI=1S/C15H26O/c1-13-7-5-10-15(4,16)11-6-9-14(2,3)12-8-13/h6,8-9,16H,5,7,10-12H2,1-4H3/b9-6+,13-8+

InChI Key

ZLMAVMBYWKVCLV-IMWXLZLDSA-N

Formula

C15H26O

SMILES

CC1=CCC(C)(C)C=CCC(C)(O)CCC1

Molecular Weight¹

222.37

CAS

28446-26-6

Other Names

• (3E,7E)-1,5,5,8-Tetramethylcycloundeca-3,7-dienol

• ω : Acentric Factor.
• 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).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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
ω	0.4811		Relay (1.0) Calculated Property
ΔfG°	-65.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-369.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.56	kJ/mol	Joback Calculated Property
ΔvapH°	82.61	kJ/mol	Relay (1.0) Calculated Property
IE	8.58	eV	Relay (1.0) Calculated Property
log10WS	-3.36		Relay (1.0) Calculated Property
logPoct/wat	4.230		Crippen Calculated Property
McVol	208.620	ml/mol	McGowan Calculated Property
Pc	2220.80	kPa	Joback Calculated Property
Inp	[1609.90; 1618.00]
Inp	1609.90		NIST
Inp	1618.00		NIST
Inp	1609.90		NIST
Inp	1618.00		NIST
I	[2124.00; 2124.00]
I	2124.00		NIST
I	2124.00		NIST
Tboil	568.02	K	Relay (1.0) Calculated Property
Tc	745.89	K	Relay (1.0) Calculated Property
Tfus	316.65	K	Relay (1.0) Calculated Property
Vc	0.710	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[593.94; 710.36]	J/mol×K	[674.79; 897.41]
Cp,gas	593.94	J/mol×K	674.79	Joback Calculated Property
Cp,gas	615.03	J/mol×K	711.89	Joback Calculated Property
Cp,gas	635.21	J/mol×K	749.00	Joback Calculated Property
Cp,gas	654.65	J/mol×K	786.10	Joback Calculated Property
Cp,gas	673.53	J/mol×K	823.20	Joback Calculated Property
Cp,gas	692.04	J/mol×K	860.30	Joback Calculated Property
Cp,gas	710.36	J/mol×K	897.41	Joback Calculated Property

Similar Compounds

Find more compounds similar to Humulol.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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