Chemical Properties of Adamantane-1-carboxylic acid (CAS 828-51-3)

InChI

InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)

InChI Key

JIMXXGFJRDUSRO-UHFFFAOYSA-N

Formula

C11H16O2

SMILES

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

Molecular Weight¹

180.24

CAS

828-51-3

Other Names

• 1-adamantanecarboxylic acid
• Tricyclo[3.3.1.1
• tricyclo[3.3.1.1(3,7)]decane-1-carboxylic acid

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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_p : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-5972.20 ± 3.60	kJ/mol	NIST
ΔfH°gas	-514.04	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-643.08	kJ/mol	NIST
ΔfusH°	16.20	kJ/mol	The Joining of Measurement and Prediction: The Enthalpy of Formation of 1,4-Cubanedicarboxylic Acid
ΔvapH°	86.41	kJ/mol	Relay (1.0) Calculated Property
IE	9.34	eV	NIST
logPoct/wat	2.287		Crippen Calculated Property
McVol	140.710	ml/mol	McGowan Calculated Property
Inp	1433.00		NIST
Ip	[2118.00; 2118.00]
Ip	2118.00		NIST
Ip	2118.00		NIST
Tfus	447.90	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Ttriple	449.10	K	Adamantanes: Benchmarking of thermochemical properties

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
ΔfusH	[2.25; 2.25]	kJ/mol	[524.20; 524.20]
ΔfusH	2.25	kJ/mol	524.20	NIST
ΔfusH	2.25	kJ/mol	524.20	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[175.57; 552.59]	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			-2.02410e+02
Coefficient B			1.80810e+00
Coefficient C			-1.73860e-03
Coefficient D			6.85500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.57	J/mol×K	273.00	Calculated Property
Cp,gas	250.01	J/mol×K	353.78	Calculated Property
Cp,gas	311.25	J/mol×K	434.56	Calculated Property
Cp,gas	361.46	J/mol×K	515.33	Calculated Property
Cp,gas	402.82	J/mol×K	596.11	Calculated Property
Cp,gas	437.48	J/mol×K	676.89	Calculated Property
Cp,gas	467.62	J/mol×K	757.67	Calculated Property
Cp,gas	495.41	J/mol×K	838.44	Calculated Property
Cp,gas	523.01	J/mol×K	919.22	Calculated Property
Cp,gas	552.59	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Adamantane-1-carboxylic acid.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Adamantanes: Benchmarking of thermochemical properties
• The Joining of Measurement and Prediction: The Enthalpy of Formation of 1,4-Cubanedicarboxylic Acid
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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