Chemical Properties of 1-Adamantanecarboxylic acid, isopropyl ester

InChI

InChI=1S/C14H22O2/c1-9(2)16-13(15)14-6-10-3-11(7-14)5-12(4-10)8-14/h9-12H,3-8H2,1-2H3

InChI Key

PHSXMXGYVSYRPF-UHFFFAOYSA-N

Formula

C14H22O2

SMILES

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

Molecular Weight¹

222.33

Other Names

• Adamantane-1-carboxylic acid, isopropyl ester

• 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).
• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-567.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.94	kJ/mol	Joback Calculated Property
IE	9.21	eV	Relay (1.0) Calculated Property
logPoct/wat	3.154		Crippen Calculated Property
McVol	182.980	ml/mol	McGowan Calculated Property
Inp	[1532.00; 1568.00]
Inp	1532.00		NIST
Inp	1546.00		NIST
Inp	1557.00		NIST
Inp	1568.00		NIST
I	[1894.00; 1934.00]
I	1894.00		NIST
I	1916.00		NIST
I	1934.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[520.40; 628.51]	J/mol×K	[597.76; 815.18]
Cp,gas	520.40	J/mol×K	597.76	Joback Calculated Property
Cp,gas	541.29	J/mol×K	634.00	Joback Calculated Property
Cp,gas	560.78	J/mol×K	670.23	Joback Calculated Property
Cp,gas	579.07	J/mol×K	706.47	Joback Calculated Property
Cp,gas	596.33	J/mol×K	742.71	Joback Calculated Property
Cp,gas	612.75	J/mol×K	778.94	Joback Calculated Property
Cp,gas	628.51	J/mol×K	815.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Adamantanecarboxylic acid, isopropyl ester.

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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