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

• 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
• 1-(1-Adamantyl)ethanone
• 1-Acetyladamantane
• Adamantyl methyl ketone
• Methyl 1-adamantyl ketone
• 1-Adamantan-1-yl-ethanone
• Methyl adamantyl-1 ketone
• 1-methyl adamantyl ketone
• Adamantane, 1-acetyl
• 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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• 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
ΔfG°	78.19	kJ/mol	Joback Calculated Property
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°	47.50	kJ/mol	Joback Calculated Property
IE	8.82 ± 0.05	eV	NIST
log10WS	-2.84		Crippen Calculated Property
logPoct/wat	2.792		Crippen Calculated Property
McVol	148.930	ml/mol	McGowan Calculated Property
Pc	2829.33	kPa	Joback 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	1462.00		NIST
Inp	1443.00		NIST
Inp	1430.00		NIST
Tboil	547.89	K	Joback Calculated Property
Tc	773.67	K	Joback Calculated Property
Tfus	344.89	K	Joback Calculated Property
Vc	0.574	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[396.75; 498.09]	J/mol×K	[547.89; 773.67]
Cp,gas	396.75	J/mol×K	547.89	Joback Calculated Property
Cp,gas	416.77	J/mol×K	585.52	Joback Calculated Property
Cp,gas	435.26	J/mol×K	623.15	Joback Calculated Property
Cp,gas	452.43	J/mol×K	660.78	Joback Calculated Property
Cp,gas	468.48	J/mol×K	698.41	Joback Calculated Property
Cp,gas	483.63	J/mol×K	736.04	Joback Calculated Property
Cp,gas	498.09	J/mol×K	773.67	Joback Calculated Property
Cp,solid	217.50	J/mol×K	298.15	NIST

Similar Compounds

Find more compounds similar to 1-Adamantyl methyl ketone.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.