Chemical Properties of Adamantan-1-ol, 2,2-dimethyl

InChI

InChI=1S/C12H20O/c1-11(2)10-4-8-3-9(5-10)7-12(11,13)6-8/h8-10,13H,3-7H2,1-2H3

InChI Key

UPEAISCZLTUNGL-UHFFFAOYSA-N

Formula

C12H20O

SMILES

CC1(C)C2CC3CC(C2)CC1(O)C3

Molecular Weight¹

180.29

• 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.
• 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
ΔfH°gas	-327.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.77	kJ/mol	Joback Calculated Property
ΔvapH°	68.93	kJ/mol	Relay (1.0) Calculated Property
IE	8.75	eV	Relay (1.0) Calculated Property
logPoct/wat	2.584		Crippen Calculated Property
McVol	153.230	ml/mol	McGowan Calculated Property
Inp	[1253.00; 1253.00]
Inp	1253.00		NIST
Inp	1253.00		NIST
I	1831.00		NIST
Tfus	499.15	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[194.00; 626.06]	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			-2.46680e+02
Coefficient B			2.15174e+00
Coefficient C			-2.22800e-03
Coefficient D			9.49000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	194.00	J/mol×K	273.00	Calculated Property
Cp,gas	277.72	J/mol×K	353.78	Calculated Property
Cp,gas	345.51	J/mol×K	434.56	Calculated Property
Cp,gas	400.37	J/mol×K	515.33	Calculated Property
Cp,gas	445.30	J/mol×K	596.11	Calculated Property
Cp,gas	483.31	J/mol×K	676.89	Calculated Property
Cp,gas	517.38	J/mol×K	757.67	Calculated Property
Cp,gas	550.53	J/mol×K	838.44	Calculated Property
Cp,gas	585.76	J/mol×K	919.22	Calculated Property
Cp,gas	626.06	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Adamantan-1-ol, 2,2-dimethyl.

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.
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