Chemical Properties of Adamantan-1-carboxylic acid, methyl ester (CAS 711-01-3)

InChI

InChI=1S/C12H18O2/c1-14-11(13)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3

InChI Key

CLYOOVNORYNXMD-UHFFFAOYSA-N

Formula

C12H18O2

SMILES

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

Molecular Weight¹

194.27

CAS

711-01-3

Other Names

• Adamantane-1-carboxylic acid, methyl ester
• 1-Adamantanecarboxylic acid, methyl ester
• Tricyclo[3.3.1.1

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation 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 : 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
PAff	864.10	kJ/mol	NIST
BasG	833.10	kJ/mol	NIST
ΔcH°solid	-6716.80 ± 2.10	kJ/mol	NIST
ΔfH°gas	-495.40 ± 2.70	kJ/mol	NIST
ΔfH°solid	-577.80 ± 2.60	kJ/mol	NIST
ΔfusH°	18.28	kJ/mol	Joback Calculated Property
ΔsubH°	[82.40; 82.40]	kJ/mol
ΔsubH°	82.40 ± 0.60	kJ/mol	NIST
ΔsubH°	82.40	kJ/mol	NIST
ΔsubH°	82.40 ± 0.60	kJ/mol	NIST
ΔvapH°	69.87	kJ/mol	Relay (1.0) Calculated Property
IE	9.38 ± 0.03	eV	NIST
logPoct/wat	2.376		Crippen Calculated Property
McVol	154.800	ml/mol	McGowan Calculated Property
Inp	[1431.00; 1489.00]
Inp	1489.00		NIST
Inp	1431.00		NIST
Inp	1449.00		NIST
Inp	1465.00		NIST
Inp	1474.00		NIST
Inp	1486.00		NIST
Inp	1489.00		NIST
Inp	1486.00		NIST
I	[1858.00; 1937.00]
I	1858.00		NIST
I	1892.00		NIST
I	1914.00		NIST
I	1937.00		NIST
I	1858.00		NIST
Tfus	457.16	K	Relay (1.0) Calculated Property

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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[199.50; 601.51]	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			-1.82510e+02
Coefficient B			1.79752e+00
Coefficient C			-1.62580e-03
Coefficient D			6.12300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	199.50	J/mol×K	273.00	Calculated Property
Cp,gas	277.04	J/mol×K	353.78	Calculated Property
Cp,gas	341.84	J/mol×K	434.56	Calculated Property
Cp,gas	395.85	J/mol×K	515.33	Calculated Property
Cp,gas	440.99	J/mol×K	596.11	Calculated Property
Cp,gas	479.20	J/mol×K	676.89	Calculated Property
Cp,gas	512.42	J/mol×K	757.67	Calculated Property
Cp,gas	542.59	J/mol×K	838.44	Calculated Property
Cp,gas	571.64	J/mol×K	919.22	Calculated Property
Cp,gas	601.51	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Adamantan-1-carboxylic acid, methyl 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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