Chemical Properties of 3-isopropyl-1-adamantanol

InChI

InChI=1S/C13H22O/c1-9(2)12-4-10-3-11(5-12)7-13(14,6-10)8-12/h9-11,14H,3-8H2,1-2H3

InChI Key

CIGVNBDLKNGATQ-UHFFFAOYSA-N

Formula

C13H22O

SMILES

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

Molecular Weight¹

194.31

• 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	-368.36	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.77	kJ/mol	Joback Calculated Property
ΔvapH°	72.02	kJ/mol	Relay (1.0) Calculated Property
IE	8.96	eV	Relay (1.0) Calculated Property
logPoct/wat	2.974		Crippen Calculated Property
McVol	167.320	ml/mol	McGowan Calculated Property
Inp	[1506.00; 1556.00]
Inp	1506.00		NIST
Inp	1528.00		NIST
Inp	1539.00		NIST
Inp	1556.00		NIST
Inp	1506.00		NIST
I	[2122.00; 2122.00]
I	2122.00		NIST
I	2122.00		NIST
Tfus	418.29	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	[487.78; 584.28]	J/mol×K	[608.88; 819.09]
Cp,gas	487.78	J/mol×K	608.88	Joback Calculated Property
Cp,gas	505.66	J/mol×K	643.91	Joback Calculated Property
Cp,gas	522.48	J/mol×K	678.95	Joback Calculated Property
Cp,gas	538.50	J/mol×K	713.98	Joback Calculated Property
Cp,gas	553.97	J/mol×K	749.02	Joback Calculated Property
Cp,gas	569.15	J/mol×K	784.05	Joback Calculated Property
Cp,gas	584.28	J/mol×K	819.09	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-isopropyl-1-adamantanol.

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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