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_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.
• 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
ΔfG°	137.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-125.84	kJ/mol	Joback Calculated Property
ΔfusH°	10.54	kJ/mol	Joback Calculated Property
ΔvapH°	50.53	kJ/mol	Joback Calculated Property
log10WS	-5.32		Crippen Calculated Property
logPoct/wat	5.035		Crippen Calculated Property
McVol	198.450	ml/mol	McGowan Calculated Property
Pc	2053.03	kPa	Joback 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
Tboil	586.20	K	Joback Calculated Property
Tc	821.65	K	Joback Calculated Property
Tfus	300.21	K	Joback Calculated Property
Vc	0.723	m3/kmol	Joback Calculated Property

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

• 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.