Chemical Properties of «beta»-Barbatene (CAS 72346-55-5)

InChI

InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h12H,1,5-10H2,2-4H3

InChI Key

RTONMYLSQISFQA-UHFFFAOYSA-N

Formula

C15H24

SMILES

C=C1CCC2(C)CC1C1(C)CCCC21C

Molecular Weight¹

204.35

CAS

72346-55-5

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	5.83	kJ/mol	Joback Calculated Property
logPoct/wat	4.559		Crippen Calculated Property
McVol	185.330	ml/mol	McGowan Calculated Property
Inp	[1440.00; 1473.00]
Inp	Outlier 1473.00		NIST
Inp	1440.50		NIST
Inp	1441.00		NIST
Inp	1445.00		NIST
Inp	1445.00		NIST
Inp	1451.60		NIST
Inp	1463.00		NIST
Inp	1465.00		NIST
Inp	1440.00		NIST
Inp	1444.00		NIST
Inp	1458.00		NIST
Inp	1440.00		NIST
Inp	1440.00		NIST
Inp	1441.00		NIST
Ip	[1667.00; 1718.00]
Ip	1693.00		NIST
Ip	1690.00		NIST
Ip	1687.00		NIST
Ip	1687.00		NIST
Ip	1689.00		NIST
Ip	1689.00		NIST
Ip	1693.00		NIST
Ip	1693.00		NIST
Ip	1693.00		NIST
Ip	1693.00		NIST
Ip	1718.00		NIST
Ip	1690.00		NIST
Ip	1712.00		NIST
Ip	1667.00		NIST
Ip	1667.00		NIST
Ip	1693.00		NIST
Ip	1689.00		NIST
Ip	1718.00		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, 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	[230.56; 732.70]	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			-2.93460e+02
Coefficient B			2.59406e+00
Coefficient C			-2.81000e-03
Coefficient D			1.24210e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	230.56	J/mol×K	273.00	Calculated Property
Cp,gas	327.56	J/mol×K	353.78	Calculated Property
Cp,gas	405.09	J/mol×K	434.56	Calculated Property
Cp,gas	467.09	J/mol×K	515.33	Calculated Property
Cp,gas	517.47	J/mol×K	596.11	Calculated Property
Cp,gas	560.17	J/mol×K	676.89	Calculated Property
Cp,gas	599.11	J/mol×K	757.67	Calculated Property
Cp,gas	638.23	J/mol×K	838.44	Calculated Property
Cp,gas	681.45	J/mol×K	919.22	Calculated Property
Cp,gas	732.70	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Barbatene.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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