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

InChI

InChI=1S/C20H23NO2/c21-13-14-1-3-18(4-2-14)19(22)23-6-5-20-10-15-7-16(11-20)9-17(8-15)12-20/h1-4,15-17H,5-12H2

InChI Key

AZWYYPCUJHQVSQ-UHFFFAOYSA-N

Formula

C20H23NO2

SMILES

N#Cc1ccc(C(=O)OCCC23CC4CC(CC(C4)C2)C3)cc1

Molecular Weight¹

309.40

• 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.
• 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°	276.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-103.85	kJ/mol	Joback Calculated Property
ΔfusH°	32.58	kJ/mol	Joback Calculated Property
ΔvapH°	81.14	kJ/mol	Joback Calculated Property
log10WS	-5.39		Crippen Calculated Property
logPoct/wat	4.322		Crippen Calculated Property
McVol	245.140	ml/mol	McGowan Calculated Property
Pc	1774.35	kPa	Joback Calculated Property
Inp	[2509.00; 2509.00]
Inp	2509.00		NIST
Inp	2509.00		NIST
Tboil	887.09	K	Joback Calculated Property
Tc	1129.93	K	Joback Calculated Property
Tfus	561.21	K	Joback Calculated Property
Vc	0.958	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[814.46; 935.17]	J/mol×K	[887.09; 1129.93]
Cp,gas	814.46	J/mol×K	887.09	Joback Calculated Property
Cp,gas	833.86	J/mol×K	927.56	Joback Calculated Property
Cp,gas	853.18	J/mol×K	968.04	Joback Calculated Property
Cp,gas	872.69	J/mol×K	1008.51	Joback Calculated Property
Cp,gas	892.68	J/mol×K	1048.98	Joback Calculated Property
Cp,gas	913.41	J/mol×K	1089.45	Joback Calculated Property
Cp,gas	935.17	J/mol×K	1129.93	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Cyanobenzoic acid, 2-(1-adamantyl)ethyl ester.

Sources

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

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