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_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_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).
• 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
PAff	864.10	kJ/mol	NIST
BasG	833.10	kJ/mol	NIST
ΔcH°solid	-6716.80 ± 2.10	kJ/mol	NIST
ΔfG°	-26.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-495.40 ± 2.70	kJ/mol	NIST
ΔfH°solid	-577.80 ± 2.60	kJ/mol	NIST
ΔfusH°	16.70	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°	49.91	kJ/mol	Joback Calculated Property
IE	9.38 ± 0.03	eV	NIST
log10WS	-2.43		Crippen Calculated Property
logPoct/wat	2.376		Crippen Calculated Property
McVol	154.800	ml/mol	McGowan Calculated Property
Pc	2778.85	kPa	Joback 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
Tboil	570.31	K	Joback Calculated Property
Tc	793.24	K	Joback Calculated Property
Tfus	367.12	K	Joback Calculated Property
Vc	0.592	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[424.27; 523.27]	J/mol×K	[570.31; 793.24]
Cp,gas	424.27	J/mol×K	570.31	Joback Calculated Property
Cp,gas	443.51	J/mol×K	607.47	Joback Calculated Property
Cp,gas	461.41	J/mol×K	644.62	Joback Calculated Property
Cp,gas	478.15	J/mol×K	681.78	Joback Calculated Property
Cp,gas	493.91	J/mol×K	718.93	Joback Calculated Property
Cp,gas	508.89	J/mol×K	756.09	Joback Calculated Property
Cp,gas	523.27	J/mol×K	793.24	Joback Calculated Property
Cp,solid	264.20	J/mol×K	298.15	NIST
ΔsubH	84.30 ± 0.60	kJ/mol	275.00	NIST

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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