Chemical Properties of 1-Adamantanecarboxylic acid, 4-cyanophenyl ester

InChI

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

InChI Key

XCBOWRSWXPITOO-UHFFFAOYSA-N

Formula

C18H19NO2

SMILES

N#Cc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1

Molecular Weight¹

281.35

• 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°	259.67	kJ/mol	Joback Calculated Property
ΔfH°gas	-62.57	kJ/mol	Joback Calculated Property
ΔfusH°	27.40	kJ/mol	Joback Calculated Property
ΔvapH°	76.69	kJ/mol	Joback Calculated Property
log10WS	-4.62		Crippen Calculated Property
logPoct/wat	3.680		Crippen Calculated Property
McVol	216.960	ml/mol	McGowan Calculated Property
Pc	2100.34	kPa	Joback Calculated Property
Inp	[2362.00; 2362.00]
Inp	2362.00		NIST
Inp	2362.00		NIST
Tboil	841.33	K	Joback Calculated Property
Tc	1092.36	K	Joback Calculated Property
Tfus	538.67	K	Joback Calculated Property
Vc	0.846	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[696.88; 808.01]	J/mol×K	[841.33; 1092.36]
Cp,gas	696.88	J/mol×K	841.33	Joback Calculated Property
Cp,gas	715.05	J/mol×K	883.17	Joback Calculated Property
Cp,gas	732.96	J/mol×K	925.01	Joback Calculated Property
Cp,gas	750.92	J/mol×K	966.85	Joback Calculated Property
Cp,gas	769.22	J/mol×K	1008.68	Joback Calculated Property
Cp,gas	788.15	J/mol×K	1050.52	Joback Calculated Property
Cp,gas	808.01	J/mol×K	1092.36	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Adamantanecarboxylic acid, 4-cyanophenyl ester.

Sources

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

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