Chemical Properties of SHYOBUNONE (CAS 21698-44-2)

InChI

InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3

InChI Key

GWHRSRIPLDHJHR-UHFFFAOYSA-N

Formula

C15H24O

SMILES

C=CC1(C)CCC(C(C)C)C(=O)C1C(=C)C

Molecular Weight¹

220.35

CAS

21698-44-2

• 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°	14.40	kJ/mol	Joback Calculated Property
logPoct/wat	4.006		Crippen Calculated Property
McVol	204.320	ml/mol	McGowan Calculated Property
Inp	[1487.00; 1518.90]
Inp	1491.00		NIST
Inp	1491.00		NIST
Inp	1491.00		NIST
Inp	1502.00		NIST
Inp	Outlier 1518.90		NIST
Inp	1500.00		NIST
Inp	1500.00		NIST
Inp	1503.00		NIST
Inp	1487.00		NIST
Inp	1501.00		NIST
Inp	1501.00		NIST
Inp	1500.00		NIST
Inp	Outlier 1518.90		NIST
Inp	1491.00		NIST
Ip	[1890.00; 1900.00]
Ip	1900.00		NIST
Ip	1897.00		NIST
Ip	1890.00		NIST
Ip	1900.00		NIST
Ip	1897.00		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	[272.76; 741.29]	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			-8.53900e+01
Coefficient B			1.58738e+00
Coefficient C			-1.10230e-03
Coefficient D			3.41600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	272.76	J/mol×K	273.00	Calculated Property
Cp,gas	353.35	J/mol×K	353.78	Calculated Property
Cp,gas	424.29	J/mol×K	434.56	Calculated Property
Cp,gas	486.65	J/mol×K	515.33	Calculated Property
Cp,gas	541.52	J/mol×K	596.11	Calculated Property
Cp,gas	589.98	J/mol×K	676.89	Calculated Property
Cp,gas	633.11	J/mol×K	757.67	Calculated Property
Cp,gas	671.98	J/mol×K	838.44	Calculated Property
Cp,gas	707.68	J/mol×K	919.22	Calculated Property
Cp,gas	741.29	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to SHYOBUNONE.

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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