Chemical Properties of 4-Cyanobenzoic acid, 2-adamantyl ester

InChI

InChI=1S/C18H19NO2/c19-10-11-1-3-14(4-2-11)18(20)21-17-15-6-12-5-13(8-15)9-16(17)7-12/h1-4,12-13,15-17H,5-9H2

InChI Key

QDBHVGKGAUDWQE-UHFFFAOYSA-N

Formula

C18H19NO2

SMILES

N#Cc1ccc(C(=O)OC2C3CC4CC(C3)CC2C4)cc1

Molecular Weight¹

281.35

• ω : Acentric Factor.
• 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).
• 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.
• 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	0.6491		Relay (1.0) Calculated Property
ΔfG°	257.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-285.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.77	kJ/mol	Joback Calculated Property
ΔvapH°	104.84	kJ/mol	Relay (1.0) Calculated Property
IE	9.48	eV	Relay (1.0) Calculated Property
log10WS	-5.69		Relay (1.0) Calculated Property
logPoct/wat	3.540		Crippen Calculated Property
McVol	216.960	ml/mol	McGowan Calculated Property
Pc	1957.87	kPa	Joback Calculated Property
Inp	[2339.50; 2339.50]
Inp	2339.50		NIST
Inp	2339.50		NIST
Tboil	670.45	K	Relay (1.0) Calculated Property
Tc	963.60	K	Relay (1.0) Calculated Property
Tfus	499.79	K	Relay (1.0) Calculated Property
Vc	0.806	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[704.82; 789.00]	J/mol×K	[836.42; 1079.96]
Cp,gas	704.82	J/mol×K	836.42	Joback Calculated Property
Cp,gas	721.31	J/mol×K	877.01	Joback Calculated Property
Cp,gas	736.63	J/mol×K	917.60	Joback Calculated Property
Cp,gas	750.92	J/mol×K	958.19	Joback Calculated Property
Cp,gas	764.32	J/mol×K	998.78	Joback Calculated Property
Cp,gas	776.97	J/mol×K	1039.37	Joback Calculated Property
Cp,gas	789.00	J/mol×K	1079.96	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Cyanobenzoic acid, 2-adamantyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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