Chemical Properties of 9-tigloylheliotridine

InChI

InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12+/m1/s1

InChI Key

VYUQPLFRNDQDHW-NEIHAMAVSA-N

Formula

C13H19NO3

SMILES

CC=C(C)C(=O)OCC1=CCN2CCC(O)C12

Molecular Weight¹

237.29

• 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	0.6141		Relay (1.0) Calculated Property
ΔfG°	-117.53	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-413.61	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	100.37	kJ/mol	Relay (1.0) Calculated Property
IE	8.01	eV	Relay (1.0) Calculated Property
log10WS	-0.95		Relay (1.0) Calculated Property
logPoct/wat	0.871		Crippen Calculated Property
McVol	187.000	ml/mol	McGowan Calculated Property
Pc	2101.22	kPa	Relay (1.0-beta) Calculated Property
Inp	[1867.00; 1915.00]
Inp	1867.00		NIST
Inp	1875.00		NIST
Inp	1915.00		NIST
Tboil	578.71	K	Relay (1.0) Calculated Property
Tc	810.89	K	Relay (1.0) Calculated Property
Tfus	399.64	K	Relay (1.0) Calculated Property
Vc	0.664	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 9-tigloylheliotridine.

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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