Chemical Properties of Norgraveoline (CAS 74054-38-9)

InChI

InChI=1S/C16H11NO3/c18-14-8-13(17-12-4-2-1-3-11(12)14)10-5-6-15-16(7-10)20-9-19-15/h1-8H,9H2,(H,17,18)

InChI Key

XZLHQSQFBBOXIY-UHFFFAOYSA-N

Formula

C16H11NO3

SMILES

O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2ccccc12

Molecular Weight¹

265.26

CAS

74054-38-9

• 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	0.6807		Relay (1.0) Calculated Property
ΔfG°	16.43	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-130.40	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	132.14	kJ/mol	Relay (1.0) Calculated Property
IE	7.49	eV	Relay (1.0) Calculated Property
log10WS	-4.93		Relay (1.0) Calculated Property
logPoct/wat	2.442		Crippen Calculated Property
McVol	186.050	ml/mol	McGowan Calculated Property
Pc	2996.20	kPa	Relay (1.0-beta) Calculated Property
Inp	[3081.90; 3081.90]
Inp	3081.90		NIST
Inp	3081.90		NIST
Tboil	716.54	K	Relay (1.0) Calculated Property
Tc	1048.52	K	Relay (1.0) Calculated Property
Tfus	516.13	K	Relay (1.0) Calculated Property
Vc	0.716	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Norgraveoline.

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
• McGowan Method
• NIST Webbook

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