Chemical Properties of 3,5-dimethyladamantane-1-carboxylic acid, methyl ester

InChI

InChI=1S/C14H22O2/c1-12-4-10-5-13(2,7-12)9-14(6-10,8-12)11(15)16-3/h10H,4-9H2,1-3H3

InChI Key

KKHBYYBTKDEXEI-UHFFFAOYSA-N

Formula

C14H22O2

SMILES

COC(=O)C12CC3CC(C)(CC(C)(C3)C1)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	0.4559		Relay (... Calculated Property
ΔfG°	-20.95	kJ/mol	Joback Calculated Property
ΔfH°gas	-553.24	kJ/mol	Relay (... Calculated Property
ΔfusH°	9.28	kJ/mol	Joback Calculated Property
ΔvapH°	69.51	kJ/mol	Relay (... Calculated Property
IE	9.19	eV	Relay (... Calculated Property
log10WS	-4.18		Relay (... Calculated Property
logPoct/wat	3.156		Crippen Calculated Property
McVol	182.980	ml/mol	McGowan Calculated Property
Pc	2502.50	kPa	Joback Calculated Property
Inp	[1467.00; 1501.00]
Inp	1467.00		NIST
Inp	1482.00		NIST
Inp	1490.00		NIST
Inp	1501.00		NIST
Inp	1467.00		NIST
I	[1850.00; 1888.00]
I	1850.00		NIST
I	1869.00		NIST
I	1888.00		NIST
Tboil	540.22	K	Relay (... Calculated Property
Tc	782.41	K	Relay (... Calculated Property
Tfus	339.97	K	Relay (... Calculated Property
Vc	0.682	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[522.30; 632.26]	J/mol×K	[616.55; 848.72]
Cp,gas	522.30	J/mol×K	616.55	Joback Calculated Property
Cp,gas	541.87	J/mol×K	655.25	Joback Calculated Property
Cp,gas	560.38	J/mol×K	693.94	Joback Calculated Property
Cp,gas	578.24	J/mol×K	732.64	Joback Calculated Property
Cp,gas	595.89	J/mol×K	771.33	Joback Calculated Property
Cp,gas	613.76	J/mol×K	810.03	Joback Calculated Property
Cp,gas	632.26	J/mol×K	848.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3,5-dimethyladamantane-1-carboxylic acid, methyl ester.

Sources

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

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