Chemical Properties of Adamantan-4-one, 1-methoxy

InChI

InChI=1S/C11H16O2/c1-13-11-4-7-2-8(5-11)10(12)9(3-7)6-11/h7-9H,2-6H2,1H3

InChI Key

PKPPAWGCOMEBLA-UHFFFAOYSA-N

Formula

C11H16O2

SMILES

COC12CC3CC(C1)C(=O)C(C3)C2

Molecular Weight¹

180.25

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-373.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.02	kJ/mol	Joback Calculated Property
ΔvapH°	67.86	kJ/mol	Relay (1.0) Calculated Property
IE	8.58	eV	Relay (1.0) Calculated Property
logPoct/wat	1.781		Crippen Calculated Property
McVol	140.710	ml/mol	McGowan Calculated Property
Inp	[1485.00; 1485.00]
Inp	1485.00		NIST
Inp	1485.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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	[183.72; 559.44]	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			-1.45080e+02
Coefficient B			1.52582e+00
Coefficient C			-1.31100e-03
Coefficient D			4.89700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	183.72	J/mol×K	273.00	Calculated Property
Cp,gas	252.32	J/mol×K	353.78	Calculated Property
Cp,gas	310.59	J/mol×K	434.56	Calculated Property
Cp,gas	360.08	J/mol×K	515.33	Calculated Property
Cp,gas	402.35	J/mol×K	596.11	Calculated Property
Cp,gas	438.93	J/mol×K	676.89	Calculated Property
Cp,gas	471.38	J/mol×K	757.67	Calculated Property
Cp,gas	501.25	J/mol×K	838.44	Calculated Property
Cp,gas	530.09	J/mol×K	919.22	Calculated Property
Cp,gas	559.44	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Adamantan-4-one, 1-methoxy.

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