Chemical Properties of 1-Adamantanecarboxylic acid, isopropyl ester (CAS 24556-16-9)

InChI

InChI=1S/C14H22O2/c1-9(2)16-13(15)14-6-10-3-11(7-14)5-12(4-10)8-14/h9-12H,3-8H2,1-2H3

InChI Key

PHSXMXGYVSYRPF-UHFFFAOYSA-N

Formula

C14H22O2

SMILES

CC(C)OC(=O)C12CC3CC(CC(C3)C1)C2

Molecular Weight¹

222.32

CAS

24556-16-9

Other Names

• Adamantane-1-carboxylic acid, isopropyl ester

• 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	0.4790		Relay (1.0) Calculated Property
ΔfG°	-12.41	kJ/mol	Joback Calculated Property
ΔfH°gas	-567.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.36	kJ/mol	Joback Calculated Property
ΔvapH°	69.11	kJ/mol	Relay (1.0) Calculated Property
IE	9.21	eV	Relay (1.0) Calculated Property
log10WS	-4.67		Relay (1.0) Calculated Property
logPoct/wat	3.154		Crippen Calculated Property
McVol	182.980	ml/mol	McGowan Calculated Property
Pc	2309.17	kPa	Joback Calculated Property
Inp	[1532.00; 1568.00]
Inp	1532.00		NIST
Inp	1546.00		NIST
Inp	1557.00		NIST
Inp	1568.00		NIST
I	[1894.00; 1934.00]
I	1894.00		NIST
I	1916.00		NIST
I	1934.00		NIST
Tboil	542.04	K	Relay (1.0) Calculated Property
Tc	791.54	K	Relay (1.0) Calculated Property
Tfus	446.72	K	Relay (1.0) Calculated Property
Vc	0.686	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[527.66; 634.60]	J/mol×K	[615.63; 835.19]
Cp,gas	527.66	J/mol×K	615.63	Joback Calculated Property
Cp,gas	548.03	J/mol×K	652.22	Joback Calculated Property
Cp,gas	567.13	J/mol×K	688.82	Joback Calculated Property
Cp,gas	585.15	J/mol×K	725.41	Joback Calculated Property
Cp,gas	602.28	J/mol×K	762.00	Joback Calculated Property
Cp,gas	618.70	J/mol×K	798.60	Joback Calculated Property
Cp,gas	634.60	J/mol×K	835.19	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Adamantanecarboxylic acid, isopropyl ester.

Sources

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

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