Chemical Properties of 1-Adamantanecarboxylic acid, isobutyl ester (CAS 24556-18-1)

InChI

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

InChI Key

RQZHXUPVGBYMHW-UHFFFAOYSA-N

Formula

C15H24O2

SMILES

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

Molecular Weight¹

236.35

CAS

24556-18-1

Other Names

• Adamantane-1-carboxylic acid, isobutyl ester

• ω : Acentric Factor.
• 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).
• 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	0.5347		Relay (1.0) Calculated Property
ΔfH°gas	-583.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.53	kJ/mol	Joback Calculated Property
ΔvapH°	72.80	kJ/mol	Relay (1.0) Calculated Property
IE	9.22	eV	Relay (1.0) Calculated Property
log10WS	-5.03		Relay (1.0) Calculated Property
logPoct/wat	3.402		Crippen Calculated Property
McVol	197.070	ml/mol	McGowan Calculated Property
Pc	2032.72	kPa	Joback Calculated Property
Inp	[1658.00; 1699.00]
Inp	1658.00		NIST
Inp	1675.00		NIST
Inp	1685.00		NIST
Inp	1699.00		NIST
I	[2060.00; 2082.00]
I	2060.00		NIST
I	2082.00		NIST
I	2060.00		NIST
Tboil	580.58	K	Relay (1.0) Calculated Property
Tc	813.13	K	Relay (1.0) Calculated Property
Tfus	433.16	K	Relay (1.0) Calculated Property
Vc	0.739	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[262.83; 756.82]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.86919e+02
Coefficient B			2.08844e+00
Coefficient C			-1.79220e-03
Coefficient D			6.47500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	262.83	J/mol×K	273.00	Calculated Property
Cp,gas	356.29	J/mol×K	353.78	Calculated Property
Cp,gas	435.32	J/mol×K	434.56	Calculated Property
Cp,gas	501.99	J/mol×K	515.33	Calculated Property
Cp,gas	558.33	J/mol×K	596.11	Calculated Property
Cp,gas	606.39	J/mol×K	676.89	Calculated Property
Cp,gas	648.22	J/mol×K	757.67	Calculated Property
Cp,gas	685.87	J/mol×K	838.44	Calculated Property
Cp,gas	721.39	J/mol×K	919.22	Calculated Property
Cp,gas	756.82	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• 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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