Chemical Properties of 4-Butylbenzoic acid, 1-adamantylmethyl ester

InChI

InChI=1S/C22H30O2/c1-2-3-4-16-5-7-20(8-6-16)21(23)24-15-22-12-17-9-18(13-22)11-19(10-17)14-22/h5-8,17-19H,2-4,9-15H2,1H3

InChI Key

OFLCWOOKKFWXER-UHFFFAOYSA-N

Formula

C22H30O2

SMILES

CCCCc1ccc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc1

Molecular Weight¹

326.47

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-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
ΔfusH°	37.84	kJ/mol	Joback Calculated Property
log10WS	-6.88		Relay (1.0) Calculated Property
logPoct/wat	5.402		Crippen Calculated Property
McVol	271.940	ml/mol	McGowan Calculated Property
Inp	[2533.80; 2533.80]
Inp	2533.80		NIST
Inp	2533.80		NIST
Tfus	405.22	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[892.77; 1016.13]	J/mol×K	[812.90; 1037.52]
Cp,gas	892.77	J/mol×K	812.90	Joback Calculated Property
Cp,gas	914.43	J/mol×K	850.34	Joback Calculated Property
Cp,gas	935.34	J/mol×K	887.77	Joback Calculated Property
Cp,gas	955.74	J/mol×K	925.21	Joback Calculated Property
Cp,gas	975.85	J/mol×K	962.65	Joback Calculated Property
Cp,gas	995.90	J/mol×K	1000.09	Joback Calculated Property
Cp,gas	1016.13	J/mol×K	1037.52	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Butylbenzoic acid, 1-adamantylmethyl 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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