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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-5972.20 ± 3.60	kJ/mol	NIST
ΔfG°	-67.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-328.04	kJ/mol	Joback Calculated Property
ΔfH°solid	-643.08	kJ/mol	NIST
ΔfusH°	16.20	kJ/mol	The Joi...
ΔvapH°	61.96	kJ/mol	Joback Calculated Property
IE	9.34	eV	NIST
log10WS	-2.24		Crippen Calculated Property
logPoct/wat	2.287		Crippen Calculated Property
McVol	140.710	ml/mol	McGowan Calculated Property
Pc	3493.01	kPa	Joback Calculated Property
Inp	1433.00		NIST
I	[2118.00; 2118.00]
I	2118.00		NIST
I	2118.00		NIST
Tboil	617.19	K	Joback Calculated Property
Tc	829.42	K	Joback Calculated Property
Tfus	394.44	K	Joback Calculated Property
Vc	0.536	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[409.61; 489.60]	J/mol×K	[617.19; 829.42]
Cp,gas	409.61	J/mol×K	617.19	Joback Calculated Property
Cp,gas	424.80	J/mol×K	652.56	Joback Calculated Property
Cp,gas	439.00	J/mol×K	687.93	Joback Calculated Property
Cp,gas	452.41	J/mol×K	723.31	Joback Calculated Property
Cp,gas	465.20	J/mol×K	758.68	Joback Calculated Property
Cp,gas	477.54	J/mol×K	794.05	Joback Calculated Property
Cp,gas	489.60	J/mol×K	829.42	Joback Calculated Property
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

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• 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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