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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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
ΔfH°gas	-553.24	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	9.28	kJ/mol	Joback Calculated Property
ΔvapH°	71.48	kJ/mol	Relay (1.0) Calculated Property
IE	9.19	eV	Relay (1.0) Calculated Property
logPoct/wat	3.156		Crippen Calculated Property
McVol	182.980	ml/mol	McGowan Calculated Property
Inp	[1467.00; 1501.00]
Inp	1467.00		NIST
Inp	1482.00		NIST
Inp	1490.00		NIST
Inp	1501.00		NIST
I	[1850.00; 1888.00]
I	1850.00		NIST
I	1869.00		NIST
I	1888.00		NIST
Tfus	330.28	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

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)
• 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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