Chemical Properties of 1-Adamantaneacetic acid (CAS 4942-47-6)

InChI

InChI=1S/C12H18O2/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)

InChI Key

AOTQGWFNFTVXNQ-UHFFFAOYSA-N

Formula

C12H18O2

SMILES

O=C(O)CC12CC3CC(CC(C3)C1)C2

Molecular Weight¹

194.27

CAS

4942-47-6

Other Names

• Tricyclo[3.3.1.1(3,7)-]decane-1-acetic acid
• 1-Adamantylacetic acid
• tricyclo[3.3.1.13,7]dec-1-ylacetic acid

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

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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	[196.79; 604.18]	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			-2.03319e+02
Coefficient B			1.90310e+00
Coefficient C			-1.79300e-03
Coefficient D			6.97400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.79	J/mol×K	273.00	Calculated Property
Cp,gas	276.43	J/mol×K	353.78	Calculated Property
Cp,gas	342.33	J/mol×K	434.56	Calculated Property
Cp,gas	396.69	J/mol×K	515.33	Calculated Property
Cp,gas	441.73	J/mol×K	596.11	Calculated Property
Cp,gas	479.64	J/mol×K	676.89	Calculated Property
Cp,gas	512.64	J/mol×K	757.67	Calculated Property
Cp,gas	542.92	J/mol×K	838.44	Calculated Property
Cp,gas	572.70	J/mol×K	919.22	Calculated Property
Cp,gas	604.18	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-Adamantaneacetic acid.

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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