Chemical Properties of 3-ethyladamantane-1-carboxylic acid, methyl ester

InChI

InChI=1S/C14H22O2/c1-3-13-5-10-4-11(6-13)8-14(7-10,9-13)12(15)16-2/h10-11H,3-9H2,1-2H3

InChI Key

ZWAHRPCXTAHOBO-UHFFFAOYSA-N

Formula

C14H22O2

SMILES

CCC12CC3CC(C1)CC(C(=O)OC)(C3)C2

Molecular Weight¹

222.32

• ω : Acentric Factor.
• 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_fusH° : Enthalpy of fusion at standard conditions (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
ω	0.4569		Relay (1.0) Calculated Property
ΔfG°	-15.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-520.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.58	kJ/mol	Joback Calculated Property
ΔvapH°	73.61	kJ/mol	Relay (1.0) Calculated Property
IE	9.13	eV	Relay (1.0) Calculated Property
log10WS	-4.50		Relay (1.0) Calculated Property
logPoct/wat	3.156		Crippen Calculated Property
McVol	182.980	ml/mol	McGowan Calculated Property
Pc	2393.53	kPa	Joback Calculated Property
Inp	[1579.00; 1618.00]
Inp	1579.00		NIST
Inp	1594.00		NIST
Inp	1604.00		NIST
Inp	1618.00		NIST
Inp	1579.00		NIST
I	[2028.00; 2051.00]
I	2028.00		NIST
I	2051.00		NIST
I	2028.00		NIST
Tboil	549.95	K	Relay (1.0) Calculated Property
Tc	795.09	K	Relay (1.0) Calculated Property
Tfus	382.67	K	Relay (1.0) Calculated Property
Vc	0.666	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[524.80; 631.82]	J/mol×K	[616.31; 839.69]
Cp,gas	524.80	J/mol×K	616.31	Joback Calculated Property
Cp,gas	544.54	J/mol×K	653.54	Joback Calculated Property
Cp,gas	563.15	J/mol×K	690.77	Joback Calculated Property
Cp,gas	580.89	J/mol×K	728.00	Joback Calculated Property
Cp,gas	598.06	J/mol×K	765.23	Joback Calculated Property
Cp,gas	614.94	J/mol×K	802.46	Joback Calculated Property
Cp,gas	631.82	J/mol×K	839.69	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-ethyladamantane-1-carboxylic acid, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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