Chemical Properties of 1-Adamantyl methyl ketone (CAS 1660-04-4)

InChI

InChI=1S/C12H18O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3

InChI Key

DACIGVIOAFXPHW-UHFFFAOYSA-N

Formula

C12H18O

SMILES

CC(=O)C12CC3CC(CC(C3)C1)C2

Molecular Weight¹

178.27

CAS

1660-04-4

Other Names

• 1-(1-Adamantyl)ethanone
• 1-Acetyladamantane
• 1-Adamantan-1-yl-ethanone
• 1-methyl adamantyl ketone
• Adamantane, 1-acetyl
• Adamantyl methyl ketone
• Ethanone, 1-tricyclo[3.3.1.1(3,7)-]dec-1-yl-
• Ethanone, 1-tricyclo[3.3.1.13,7]dec-1-yl-
• Ketone, 1-adamantyl methyl
• Methyl 1-adamantyl ketone
• Methyl adamantyl-1 ketone
• methyl tricyclo[3.3.1.13,7]dec-1-yl ketone

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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.
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	864.90	kJ/mol	NIST
BasG	833.10	kJ/mol	NIST
ΔcH°solid	-6912.10 ± 2.60	kJ/mol	NIST
ΔfH°gas	-298.30 ± 3.20	kJ/mol	NIST
ΔfH°solid	-382.50 ± 3.10	kJ/mol	NIST
ΔfusH°	15.51	kJ/mol	Joback Calculated Property
ΔsubH°	[84.20; 84.20]	kJ/mol
ΔsubH°	84.20 ± 0.60	kJ/mol	NIST
ΔsubH°	84.20 ± 0.60	kJ/mol	NIST
ΔvapH°	61.28	kJ/mol	Relay (1.0) Calculated Property
IE	8.82 ± 0.05	eV	NIST
logPoct/wat	2.792		Crippen Calculated Property
McVol	148.930	ml/mol	McGowan Calculated Property
Inp	[1430.00; 1491.00]
Inp	1430.00		NIST
Inp	1443.00		NIST
Inp	1463.00		NIST
Inp	1476.00		NIST
Inp	Outlier 1491.00		NIST
Inp	1462.00		NIST
Inp	1462.00		NIST
Inp	1443.00		NIST
Inp	1443.00		NIST
Inp	1430.00		NIST
Inp	1443.00		NIST
Inp	1462.00		NIST
Tfus	445.13	K	Relay (1.0) Calculated Property
Ttriple	325.20	K	Adamantanes: Benchmarking of thermochemical properties

Cheméo can also estimate Normal Boiling Point Temperature, 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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[184.09; 582.42]	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			-2.00560e+02
Coefficient B			1.82432e+00
Coefficient C			-1.70170e-03
Coefficient D			6.60360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	184.09	J/mol×K	273.00	Calculated Property
Cp,gas	261.10	J/mol×K	353.78	Calculated Property
Cp,gas	325.05	J/mol×K	434.56	Calculated Property
Cp,gas	378.03	J/mol×K	515.33	Calculated Property
Cp,gas	422.12	J/mol×K	596.11	Calculated Property
Cp,gas	459.42	J/mol×K	676.89	Calculated Property
Cp,gas	492.01	J/mol×K	757.67	Calculated Property
Cp,gas	521.98	J/mol×K	838.44	Calculated Property
Cp,gas	551.42	J/mol×K	919.22	Calculated Property
Cp,gas	582.42	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-Adamantyl methyl ketone.

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
• Adamantanes: Benchmarking of thermochemical properties
• Joback Method
• McGowan Method
• NIST Webbook

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