Chemical Properties of 2-Adamantanone (CAS 700-58-3)

InChI

InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2

InChI Key

IYKFYARMMIESOX-UHFFFAOYSA-N

Formula

C10H14O

SMILES

O=C1C2CC3CC(C2)CC1C3

Molecular Weight¹

150.22

CAS

700-58-3

Other Names

• 2-Adamantone
• 2-Oxoadamantane
• Adamantan-2-one
• Tricyclo[3.3.1.1(3,7)]decanone
• adamantanone
• tricyclo[3.3.1.13,7]decan-2-one

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas 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_fusH : Enthalpy of fusion at a given temperature (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).
• P_sub : Sublimation pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-5625.00 ± 4.00	kJ/mol	NIST
ΔfH°gas	-231.00 ± 4.60	kJ/mol	NIST
ΔfH°solid	-311.00 ± 4.00	kJ/mol	NIST
ΔfusH°	7.63	kJ/mol	Thermodynamic properties of 2-adamantanone in the condensed and ideal gaseous states
ΔsubH°	[66.30; 80.30]	kJ/mol
ΔsubH°	66.40 ± 0.30	kJ/mol	NIST
ΔsubH°	66.30 ± 0.80	kJ/mol	NIST
ΔsubH°	76.10 ± 1.50	kJ/mol	NIST
ΔsubH°	80.00 ± 3.00	kJ/mol	NIST
ΔsubH°	80.30 ± 2.50	kJ/mol	NIST
ΔvapH°	60.70 ± 0.20	kJ/mol	NIST
IE	[8.59; 8.80]	eV
IE	8.62	eV	NIST
IE	8.59	eV	NIST
IE	8.76	eV	NIST
IE	8.67	eV	NIST
IE	8.80 ± 0.02	eV	NIST
logPoct/wat	2.012		Crippen Calculated Property
McVol	120.750	ml/mol	McGowan Calculated Property
Inp	[1320.00; 1400.00]
Inp	1360.00		NIST
Inp	1320.00		NIST
Inp	1344.00		NIST
Inp	1357.00		NIST
Inp	1370.00		NIST
Inp	1332.00		NIST
Inp	1332.00		NIST
Inp	1379.00		NIST
Inp	1391.00		NIST
Inp	1400.00		NIST
Inp	1320.00		NIST
Inp	1320.00		NIST
I	[1867.00; 1918.00]
I	1867.00		NIST
I	1895.00		NIST
I	1918.00		NIST
Tfus	533.79	K	Relay (1.0) Calculated Property

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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[310.43; 410.13]	J/mol×K	[515.84; 746.98]
Cp,gas	310.43	J/mol×K	515.84	Joback Calculated Property
Cp,gas	330.08	J/mol×K	554.36	Joback Calculated Property
Cp,gas	348.41	J/mol×K	592.89	Joback Calculated Property
Cp,gas	365.50	J/mol×K	631.41	Joback Calculated Property
Cp,gas	381.43	J/mol×K	669.93	Joback Calculated Property
Cp,gas	396.28	J/mol×K	708.46	Joback Calculated Property
Cp,gas	410.13	J/mol×K	746.98	Joback Calculated Property
ΔfusH	11.77	kJ/mol	557.50	NIST
Psub	[1.09e-03; 0.31]	kPa	[293.50; 373.40]
Psub	1.09e-03	kPa	293.50	Adamantanes: Benchmarking of thermochemical properties
Psub	1.42e-03	kPa	296.40	Adamantanes: Benchmarking of thermochemical properties
Psub	1.56e-03	kPa	297.40	Adamantanes: Benchmarking of thermochemical properties
Psub	1.72e-03	kPa	298.50	Adamantanes: Benchmarking of thermochemical properties
Psub	1.99e-03	kPa	300.40	Adamantanes: Benchmarking of thermochemical properties
Psub	2.58e-03	kPa	303.40	Adamantanes: Benchmarking of thermochemical properties
Psub	3.41e-03	kPa	306.40	Adamantanes: Benchmarking of thermochemical properties
Psub	4.17e-03	kPa	308.40	Adamantanes: Benchmarking of thermochemical properties
Psub	6.08e-03	kPa	313.40	Adamantanes: Benchmarking of thermochemical properties
Psub	9.03e-03	kPa	318.40	Adamantanes: Benchmarking of thermochemical properties
Psub	0.01	kPa	323.40	Adamantanes: Benchmarking of thermochemical properties
Psub	0.02	kPa	328.40	Adamantanes: Benchmarking of thermochemical properties
Psub	0.03	kPa	333.40	Adamantanes: Benchmarking of thermochemical properties
Psub	0.04	kPa	338.50	Adamantanes: Benchmarking of thermochemical properties
Psub	0.05	kPa	343.30	Adamantanes: Benchmarking of thermochemical properties
Psub	0.08	kPa	348.40	Adamantanes: Benchmarking of thermochemical properties
Psub	0.10	kPa	353.30	Adamantanes: Benchmarking of thermochemical properties
Psub	0.13	kPa	358.30	Adamantanes: Benchmarking of thermochemical properties
Psub	0.18	kPa	363.40	Adamantanes: Benchmarking of thermochemical properties
Psub	0.25	kPa	368.40	Adamantanes: Benchmarking of thermochemical properties
Psub	0.31	kPa	373.40	Adamantanes: Benchmarking of thermochemical properties

Similar Compounds

Find more compounds similar to 2-Adamantanone.

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
• Determination of solvation and specific interaction enthalpies of adamantane derivatives in aprotic solvents
• Adamantanes: Benchmarking of thermochemical properties
• Thermodynamic properties of 2-adamantanone in the condensed and ideal gaseous states
• Joback Method
• McGowan Method
• NIST Webbook

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