Chemical Properties of 2-Methyl-2-adamantanol

InChI

InChI=1S/C11H18O/c1-11(12)9-3-7-2-8(5-9)6-10(11)4-7/h7-10,12H,2-6H2,1H3

InChI Key

JKOZWMQUOWYZAB-UHFFFAOYSA-N

Formula

C11H18O

SMILES

CC1(O)C2CC3CC(C2)CC1C3

Molecular Weight¹

166.26

Other Names

• 2-Adamantanol, 2-methyl-
• Tricyclo(3.3.1.1(3,7))decan-2-ol, 2-methyl-

• 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_subH° : Enthalpy of sublimation 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.
• I_p : 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
ΔfH°gas	-309.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.48	kJ/mol	Joback Calculated Property
ΔsubH°	[91.30; 91.40]	kJ/mol
ΔsubH°	91.30 ± 0.80	kJ/mol	NIST
ΔsubH°	91.40 ± 0.30	kJ/mol	NIST
IE	9.22	eV	NIST
logPoct/wat	2.194		Crippen Calculated Property
McVol	139.140	ml/mol	McGowan Calculated Property
Inp	[1348.00; 1394.00]
Inp	1348.00		NIST
Inp	1366.00		NIST
Inp	1381.00		NIST
Inp	1394.00		NIST
Inp	1348.00		NIST
Inp	1348.00		NIST
Ip	[1878.00; 1920.00]
Ip	1878.00		NIST
Ip	1878.00		NIST
Ip	1899.00		NIST
Ip	1920.00		NIST
Tfus	489.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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	[176.72; 567.14]	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			-1.95780e+02
Coefficient B			1.76482e+00
Coefficient C			-1.64100e-03
Coefficient D			6.39100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	176.72	J/mol×K	273.00	Calculated Property
Cp,gas	251.49	J/mol×K	353.78	Calculated Property
Cp,gas	313.69	J/mol×K	434.56	Calculated Property
Cp,gas	365.36	J/mol×K	515.33	Calculated Property
Cp,gas	408.50	J/mol×K	596.11	Calculated Property
Cp,gas	445.14	J/mol×K	676.89	Calculated Property
Cp,gas	477.31	J/mol×K	757.67	Calculated Property
Cp,gas	507.02	J/mol×K	838.44	Calculated Property
Cp,gas	536.29	J/mol×K	919.22	Calculated Property
Cp,gas	567.14	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Methyl-2-adamantanol.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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