Chemical Properties of «beta»-Humulene (CAS 116-04-1)

InChI

InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6+,14-10+

InChI Key

HAVYZKHVTLAPDZ-PPGMXFKZSA-N

Formula

C15H24

SMILES

C=C1CC=CC(C)(C)CC=C(C)CCC1

Molecular Weight¹

204.35

CAS

116-04-1

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	10.54	kJ/mol	Joback Calculated Property
IE	8.51	eV	Relay (1.0) Calculated Property
logPoct/wat	5.035		Crippen Calculated Property
McVol	198.450	ml/mol	McGowan Calculated Property
Inp	[1436.00; 1481.00]
Inp	1454.00		NIST
Inp	1440.00		NIST
Inp	1440.00		NIST
Inp	1454.00		NIST
Inp	1436.00		NIST
Inp	1441.00		NIST
Inp	1454.00		NIST
Inp	1453.50		NIST
Inp	1439.00		NIST
Inp	1439.00		NIST
Inp	1441.00		NIST
Inp	Outlier 1481.00		NIST
Inp	1439.00		NIST
Inp	1438.00		NIST
Inp	1445.00		NIST
Inp	1439.00		NIST
Inp	1441.00		NIST
Inp	1439.00		NIST
Inp	1454.00		NIST
Inp	1455.00		NIST
Inp	1454.00		NIST
Inp	1439.00		NIST
Inp	1456.00		NIST
Inp	1452.00		NIST
Inp	1452.00		NIST
Inp	1453.50		NIST
I	[1654.00; 1689.00]
I	1668.00		NIST
I	1670.00		NIST
I	1674.00		NIST
I	1675.00		NIST
I	1654.00		NIST
I	1674.00		NIST
I	Outlier 1689.00		NIST
I	1660.00		NIST
I	1654.00		NIST
I	1668.00		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, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[499.47; 625.07]	J/mol×K	[586.20; 821.65]
Cp,gas	499.47	J/mol×K	586.20	Joback Calculated Property
Cp,gas	523.64	J/mol×K	625.44	Joback Calculated Property
Cp,gas	546.38	J/mol×K	664.68	Joback Calculated Property
Cp,gas	567.79	J/mol×K	703.92	Joback Calculated Property
Cp,gas	587.97	J/mol×K	743.17	Joback Calculated Property
Cp,gas	607.03	J/mol×K	782.41	Joback Calculated Property
Cp,gas	625.07	J/mol×K	821.65	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Humulene.

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.
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