Chemical Properties of 3«beta»-hydroxyoroboidine

InChI

InChI=1S/C20H27N3O4/c24-18-4-3-16-12-8-13(11-23(16)19(18)25)17-9-14(5-7-22(17)10-12)27-20(26)15-2-1-6-21-15/h1-2,6,12-14,16-18,21,24H,3-5,7-11H2/t12?,13?,14?,16?,17-,18+/m0/s1

InChI Key

KJNJUSLRLXSFGC-WANSGLISSA-N

Formula

C20H27N3O4

SMILES

O=C(OC1CCN2CC3CC(CN4C(=O)C(O)CCC34)C2C1)c1ccc[nH]1

Molecular Weight¹

373.45

• 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	0.8534		Relay (... Calculated Property
ΔfG°	-44.62	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-632.93	kJ/mol	Relay (... Calculated Property
ΔvapH°	151.79	kJ/mol	Relay (... Calculated Property
IE	7.64	eV	Relay (... Calculated Property
log10WS	-1.72		Relay (... Calculated Property
logPoct/wat	0.524		Crippen Calculated Property
McVol	274.580	ml/mol	McGowan Calculated Property
Pc	851.04	kPa	Relay (... Calculated Property ⚠️
Inp	[3160.00; 3160.00]
Inp	3160.00		NIST
Inp	3160.00		NIST
Tboil	711.66	K	Relay (... Calculated Property
Tc	1093.75	K	Relay (... Calculated Property
Tfus	478.76	K	Relay (... Calculated Property
Vc	1.028	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 3«beta»-hydroxyoroboidine.

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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