Chemical Properties of 4-butylbenzoic acid, 2-(1-adamantyl)ethyl ester

InChI

InChI=1S/C23H32O2/c1-2-3-4-17-5-7-21(8-6-17)22(24)25-10-9-23-14-18-11-19(15-23)13-20(12-18)16-23/h5-8,18-20H,2-4,9-16H2,1H3

InChI Key

USHJKDDEMUOFQR-UHFFFAOYSA-N

Formula

C23H32O2

SMILES

CCCCc1ccc(C(=O)OCCC23CC4CC(CC(C4)C2)C3)cc1

Molecular Weight¹

340.51

• ω : Acentric Factor.
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-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	0.7928		Relay (1.0) Calculated Property
ΔfusH°	40.42	kJ/mol	Joback Calculated Property
log10WS	-7.03		Relay (1.0) Calculated Property
logPoct/wat	5.793		Crippen Calculated Property
McVol	286.030	ml/mol	McGowan Calculated Property
Pc	1394.37	kPa	Joback Calculated Property
Inp	[2622.70; 2622.70]
Inp	2622.70		NIST
Inp	2622.70		NIST
Tboil	694.95	K	Relay (1.0) Calculated Property
Tc	948.90	K	Relay (1.0) Calculated Property
Tfus	395.19	K	Relay (1.0) Calculated Property
Vc	1.061	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, 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	[953.55; 1080.08]	J/mol×K	[835.78; 1057.89]
Cp,gas	953.55	J/mol×K	835.78	Joback Calculated Property
Cp,gas	975.53	J/mol×K	872.80	Joback Calculated Property
Cp,gas	996.86	J/mol×K	909.82	Joback Calculated Property
Cp,gas	1017.75	J/mol×K	946.84	Joback Calculated Property
Cp,gas	1038.43	J/mol×K	983.86	Joback Calculated Property
Cp,gas	1059.14	J/mol×K	1020.88	Joback Calculated Property
Cp,gas	1080.08	J/mol×K	1057.89	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-butylbenzoic acid, 2-(1-adamantyl)ethyl 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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