Chemical Properties of 1-Adamantanecarboxamide, N-(2,5-dimethoxyphenyl)-

InChI

InChI=1S/C19H25NO3/c1-22-15-3-4-17(23-2)16(8-15)20-18(21)19-9-12-5-13(10-19)7-14(6-12)11-19/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H,20,21)

InChI Key

XIILAZSITCVNCS-UHFFFAOYSA-N

Formula

C19H25NO3

SMILES

COc1ccc(OC)c(N=C(O)C23CC4CC(CC(C4)C2)C3)c1

Molecular Weight¹

315.41

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.8419		Relay (1.0) Calculated Property
ΔfG°	15.53	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-470.91	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	125.63	kJ/mol	Relay (1.0) Calculated Property
IE	7.76	eV	Relay (1.0) Calculated Property
log10WS	-5.11		Relay (1.0) Calculated Property
logPoct/wat	4.508		Crippen Calculated Property
McVol	245.520	ml/mol	McGowan Calculated Property
Pc	1801.56	kPa	Joback Calculated Property
Inp	[2688.00; 2688.00]
Inp	2688.00		NIST
Inp	2688.00		NIST
Tboil	682.74	K	Relay (1.0) Calculated Property
Tc	970.85	K	Relay (1.0) Calculated Property
Tfus	492.22	K	Relay (1.0) Calculated Property
Vc	0.896	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1-Adamantanecarboxamide, N-(2,5-dimethoxyphenyl)-.

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

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