Chemical Properties of 1-Adamantanecarboxylic acid, 2-naphthyl ester

InChI

InChI=1S/C21H22O2/c22-20(21-11-14-7-15(12-21)9-16(8-14)13-21)23-19-6-5-17-3-1-2-4-18(17)10-19/h1-6,10,14-16H,7-9,11-13H2

InChI Key

NDCDEBASCFYTSY-UHFFFAOYSA-N

Formula

C21H22O2

SMILES

O=C(Oc1ccc2ccccc2c1)C12CC3CC(CC(C3)C1)C2

Molecular Weight¹

306.40

• 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.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-305.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.68	kJ/mol	Joback Calculated Property
IE	7.94	eV	Relay (1.0) Calculated Property
logPoct/wat	4.962		Crippen Calculated Property
McVol	238.390	ml/mol	McGowan Calculated Property
Inp	[2690.00; 2690.00]
Inp	2690.00		NIST
Inp	2690.00		NIST
Tfus	498.54	K	Relay (1.0) Calculated Property

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[769.17; 894.29]	J/mol×K	[826.87; 1080.23]
Cp,gas	769.17	J/mol×K	826.87	Joback Calculated Property
Cp,gas	789.81	J/mol×K	869.10	Joback Calculated Property
Cp,gas	810.05	J/mol×K	911.32	Joback Calculated Property
Cp,gas	830.27	J/mol×K	953.55	Joback Calculated Property
Cp,gas	850.80	J/mol×K	995.78	Joback Calculated Property
Cp,gas	872.03	J/mol×K	1038.00	Joback Calculated Property
Cp,gas	894.29	J/mol×K	1080.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Adamantanecarboxylic acid, 2-naphthyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.