Chemical Properties of oroboidine (CAS 6874-80-2)

InChI

InChI=1S/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2/t13?,14?,15-,17?,18?/m1/s1

InChI Key

YFRYJFMFQOBOSY-SYQKBPBVSA-N

Formula

C20H27N3O3

SMILES

O=C(OC1CCN2CC3CC(CN4C(=O)CCCC34)C2C1)c1ccc[nH]1

Molecular Weight¹

357.45

CAS

6874-80-2

• 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	0.7466		Relay (... Calculated Property
ΔfG°	78.06	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-473.26	kJ/mol	Relay (... Calculated Property
ΔvapH°	136.33	kJ/mol	Relay (... Calculated Property
IE	7.42	eV	Relay (... Calculated Property
log10WS	-2.41		Relay (... Calculated Property
logPoct/wat	1.553		Crippen Calculated Property
McVol	268.710	ml/mol	McGowan Calculated Property
Pc	1003.98	kPa	Relay (... Calculated Property ⚠️
Inp	[3050.00; 3050.00]
Inp	3050.00		NIST
Inp	3050.00		NIST
Tboil	714.00	K	Relay (... Calculated Property
Tc	1062.32	K	Relay (... Calculated Property
Tfus	457.40	K	Relay (... Calculated Property
Vc	1.004	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to oroboidine.

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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