Chemical Properties of Dihydroisocaryophyllene

InChI

InChI=1S/C15H26/c1-11-6-5-7-14-13(10-15(14,3)4)12(2)9-8-11/h11,13-14H,2,5-10H2,1,3-4H3

InChI Key

HIRBDDHEFKISPT-UHFFFAOYSA-N

Formula

C15H26

SMILES

C=C1CCC(C)CCCC2C1CC2(C)C

Molecular Weight¹

206.37

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	15.06	kJ/mol	Joback Calculated Property
ΔvapH°	62.62	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.805		Crippen Calculated Property
McVol	196.190	ml/mol	McGowan Calculated Property
Inp	[1503.00; 1519.00]
Inp	1503.00		NIST
Inp	1519.00		NIST
Inp	1503.00		NIST
I	[1661.00; 1682.00]
I	1661.00		NIST
I	1682.00		NIST
I	1661.00		NIST
Tboil	548.20	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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	[249.45; 750.30]	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			-1.52660e+02
Coefficient B			1.80406e+00
Coefficient C			-1.33000e-03
Coefficient D			4.28900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	249.45	J/mol×K	273.00	Calculated Property
Cp,gas	338.11	J/mol×K	353.78	Calculated Property
Cp,gas	415.34	J/mol×K	434.56	Calculated Property
Cp,gas	482.52	J/mol×K	515.33	Calculated Property
Cp,gas	541.00	J/mol×K	596.11	Calculated Property
Cp,gas	592.13	J/mol×K	676.89	Calculated Property
Cp,gas	637.27	J/mol×K	757.67	Calculated Property
Cp,gas	677.77	J/mol×K	838.44	Calculated Property
Cp,gas	715.00	J/mol×K	919.22	Calculated Property
Cp,gas	750.30	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Dihydroisocaryophyllene.

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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