Chemical Properties of «beta»-Oplopenone (CAS 28305-60-4)

InChI

InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-7-8-14(11(4)16)15(12)13/h9,12-15H,3,5-8H2,1-2,4H3/t12-,13?,14+,15?/m0/s1

InChI Key

YKWVCZPTAAKDIY-FGZQJIAISA-N

Formula

C15H24O

SMILES

C=C1CCC(C(C)C)C2C1CCC2C(C)=O

Molecular Weight¹

220.35

CAS

28305-60-4

Other Names

• Oplopenone
• «beta»-Oploplenone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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 : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	23.64	kJ/mol	Joback Calculated Property
logPoct/wat	3.840		Crippen Calculated Property
McVol	197.760	ml/mol	McGowan Calculated Property
Inp	[1568.00; 1620.00]
Inp	1606.00		NIST
Inp	1600.00		NIST
Inp	1601.00		NIST
Inp	1607.00		NIST
Inp	1606.00		NIST
Inp	1606.00		NIST
Inp	1606.00		NIST
Inp	1606.00		NIST
Inp	1586.00		NIST
Inp	1606.00		NIST
Inp	1605.00		NIST
Inp	1592.00		NIST
Inp	1594.00		NIST
Inp	1608.00		NIST
Inp	1610.00		NIST
Inp	1608.00		NIST
Inp	1600.00		NIST
Inp	1606.00		NIST
Inp	1606.00		NIST
Inp	1593.00		NIST
Inp	1594.00		NIST
Inp	1607.00		NIST
Inp	1620.00		NIST
Inp	1592.00		NIST
Inp	1608.00		NIST
Inp	Outlier 1575.00		NIST
Inp	1608.00		NIST
Inp	1607.00		NIST
Inp	1590.00		NIST
Inp	1597.00		NIST
Inp	1608.00		NIST
Inp	1611.00		NIST
Inp	Outlier 1573.00		NIST
Inp	1601.00		NIST
Inp	1606.00		NIST
Inp	1596.00		NIST
Inp	1589.00		NIST
Inp	1585.00		NIST
Inp	1594.00		NIST
Inp	Outlier 1574.00		NIST
Inp	1589.00		NIST
Inp	1596.00		NIST
Inp	1605.00		NIST
Inp	1588.00		NIST
Inp	Outlier 1568.00		NIST
Inp	1606.00		NIST
Inp	1608.00		NIST
Inp	1606.00		NIST
Inp	1610.00		NIST
Inp	1607.00		NIST
Inp	1609.00		NIST
Inp	1607.00		NIST
Inp	1607.00		NIST
Inp	1588.00		NIST
Inp	1589.00		NIST
Inp	1592.00		NIST
Inp	1592.00		NIST
Inp	1600.00		NIST
Inp	1605.00		NIST
Inp	1606.00		NIST
Inp	Outlier 1568.00		NIST
Inp	1607.00		NIST
Inp	1589.00		NIST
I	[2050.00; 2129.00]
I	2064.00		NIST
I	2112.00		NIST
I	2073.00		NIST
I	2061.00		NIST
I	Outlier 2051.00		NIST
I	Outlier 2050.00		NIST
I	Outlier 2129.00		NIST
I	2092.00		NIST
I	2096.00		NIST
I	2092.00		NIST
I	2092.00		NIST
I	2092.00		NIST
I	2092.00		NIST
I	2092.00		NIST
I	2092.00		NIST
I	2092.00		NIST
I	2092.00		NIST
I	2092.00		NIST
I	2092.00		NIST
I	2091.00		NIST
I	2089.00		NIST
I	2092.00		NIST
I	2089.00		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	[263.77; 728.97]	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			-8.67500e+01
Coefficient B			1.50926e+00
Coefficient C			-8.74700e-04
Coefficient D			1.81160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	263.77	J/mol×K	273.00	Calculated Property
Cp,gas	345.74	J/mol×K	353.78	Calculated Property
Cp,gas	418.80	J/mol×K	434.56	Calculated Property
Cp,gas	483.52	J/mol×K	515.33	Calculated Property
Cp,gas	540.49	J/mol×K	596.11	Calculated Property
Cp,gas	590.27	J/mol×K	676.89	Calculated Property
Cp,gas	633.43	J/mol×K	757.67	Calculated Property
Cp,gas	670.55	J/mol×K	838.44	Calculated Property
Cp,gas	702.21	J/mol×K	919.22	Calculated Property
Cp,gas	728.97	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0025848; 0.0007000]	Pa×s	[324.26; 576.79]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-8.94176e+00
Coefficient B			9.67480e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			324.26
Temperature range, max.			576.79
η	0.0025848	Pa×s	324.26	Calculated Property
η	0.0020381	Pa×s	352.32	Calculated Property
η	0.0016644	Pa×s	380.38	Calculated Property
η	0.0013976	Pa×s	408.44	Calculated Property
η	0.0012002	Pa×s	436.49	Calculated Property
η	0.0010498	Pa×s	464.55	Calculated Property
η	0.0009324	Pa×s	492.61	Calculated Property
η	0.0008387	Pa×s	520.67	Calculated Property
η	0.0007627	Pa×s	548.73	Calculated Property
η	0.0007000	Pa×s	576.79	Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Oplopenone.

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

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