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

InChI

InChI=1S/C20H26O2/c1-2-14-3-5-18(6-4-14)19(21)22-13-20-10-15-7-16(11-20)9-17(8-15)12-20/h3-6,15-17H,2,7-13H2,1H3

InChI Key

FLVOKNUCTFWOKW-UHFFFAOYSA-N

Formula

C20H26O2

SMILES

CCc1ccc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc1

Molecular Weight¹

298.43

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-467.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.65	kJ/mol	Joback Calculated Property
logPoct/wat	4.622		Crippen Calculated Property
McVol	243.760	ml/mol	McGowan Calculated Property
Inp	[2443.40; 2443.40]
Inp	2443.40		NIST
Inp	2443.40		NIST
Tboil	663.79	K	Relay (1.0) Calculated Property
Tfus	408.04	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[774.28; 891.94]	J/mol×K	[767.14; 998.52]
Cp,gas	774.28	J/mol×K	767.14	Joback Calculated Property
Cp,gas	795.41	J/mol×K	805.70	Joback Calculated Property
Cp,gas	815.61	J/mol×K	844.27	Joback Calculated Property
Cp,gas	835.12	J/mol×K	882.83	Joback Calculated Property
Cp,gas	854.18	J/mol×K	921.40	Joback Calculated Property
Cp,gas	873.04	J/mol×K	959.96	Joback Calculated Property
Cp,gas	891.94	J/mol×K	998.52	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-ethylbenzoic 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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