Chemical Properties of 1-Adamantanecarboxylic acid, 2-butyl ester (CAS 24556-19-2)

InChI

InChI=1S/C15H24O2/c1-3-10(2)17-14(16)15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13H,3-9H2,1-2H3

InChI Key

OTFHZSAGXXABSX-UHFFFAOYSA-N

Formula

C15H24O2

SMILES

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

Molecular Weight¹

236.35

CAS

24556-19-2

Other Names

• Adamantane-1-carboxylic acid, sec.-butyl ester

• 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).
• 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
ΔfG°	-3.99	kJ/mol	Joback Calculated Property
ΔfH°gas	-395.87	kJ/mol	Joback Calculated Property
ΔfusH°	20.95	kJ/mol	Joback Calculated Property
ΔvapH°	56.20	kJ/mol	Joback Calculated Property
log10WS	-3.79		Crippen Calculated Property
logPoct/wat	3.545		Crippen Calculated Property
McVol	197.070	ml/mol	McGowan Calculated Property
Pc	2110.00	kPa	Joback Calculated Property
Inp	[1631.00; 1670.00]
Inp	1631.00		NIST
Inp	1646.00		NIST
Inp	1658.00		NIST
Inp	1670.00		NIST
Inp	1631.00		NIST
I	[1994.00; 2036.00]
I	1994.00		NIST
I	2015.00		NIST
I	2036.00		NIST
Tboil	638.51	K	Joback Calculated Property
Tc	854.28	K	Joback Calculated Property
Tfus	385.93	K	Joback Calculated Property
Vc	0.753	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[581.22; 690.71]	J/mol×K	[638.51; 854.28]
Cp,gas	581.22	J/mol×K	638.51	Joback Calculated Property
Cp,gas	601.85	J/mol×K	674.47	Joback Calculated Property
Cp,gas	621.29	J/mol×K	710.43	Joback Calculated Property
Cp,gas	639.71	J/mol×K	746.39	Joback Calculated Property
Cp,gas	657.31	J/mol×K	782.36	Joback Calculated Property
Cp,gas	674.24	J/mol×K	818.32	Joback Calculated Property
Cp,gas	690.71	J/mol×K	854.28	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Adamantanecarboxylic acid, 2-butyl ester.

Sources

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

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