Chemical Properties of Tinctorine

InChI

InChI=1S/C15H20N2O/c1-3-5-13-12-8-11(9-16(13)2)10-17-14(12)6-4-7-15(17)18/h3-4,6-7,11-13H,1,5,8-10H2,2H3/t11?,12?,13-/m1/s1

InChI Key

YSPZFPABOQWUFJ-WXRRBKDZSA-N

Formula

C15H20N2O

SMILES

C=CCC1C2CC(CN1C)Cn1c2cccc1=O

Molecular Weight¹

244.33

• 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	0.5112		Relay (1.0) Calculated Property
ΔfG°	257.55	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-68.16	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	99.89	kJ/mol	Relay (1.0) Calculated Property
IE	8.03	eV	Relay (1.0) Calculated Property
log10WS	-0.95		Relay (1.0) Calculated Property
logPoct/wat	1.842		Crippen Calculated Property
McVol	198.260	ml/mol	McGowan Calculated Property
Pc	2167.64	kPa	Relay (1.0-beta) Calculated Property
Inp	[2235.00; 2240.00]
Inp	2235.00		NIST
Inp	2240.00		NIST
Inp	2235.00		NIST
Inp	2240.00		NIST
Inp	2240.00		NIST
Tboil	653.09	K	Relay (1.0) Calculated Property
Tc	872.08	K	Relay (1.0) Calculated Property
Tfus	345.66	K	Relay (1.0) Calculated Property
Vc	0.700	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Tinctorine.

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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