Chemical Properties of (2E,4E,10E)-N-Isobutylhexadeca-2,4,10-trienamide (CAS 943546-13-2)

InChI

InChI=1S/C20H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h8-9,14-17,19H,4-7,10-13,18H2,1-3H3,(H,21,22)/b9-8+,15-14+,17-16+

InChI Key

QJFBVQUFPMOHQK-QUAMNOPSSA-N

Formula

C20H35NO

SMILES

CCCCCC=CCCCCC=CC=CC(O)=NCC(C)C

Molecular Weight¹

305.50

CAS

943546-13-2

• 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	0.9196		Relay (1.0) Calculated Property
ΔfG°	177.89	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-416.29	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	115.91	kJ/mol	Relay (1.0) Calculated Property
IE	8.28	eV	Relay (1.0) Calculated Property
log10WS	-6.04		Relay (1.0) Calculated Property
logPoct/wat	6.408		Crippen Calculated Property
McVol	291.310	ml/mol	McGowan Calculated Property
Pc	1124.57	kPa	Joback Calculated Property
Inp	[2558.10; 2558.10]
Inp	2558.10		NIST
Inp	2558.10		NIST
Tboil	624.51	K	Relay (1.0) Calculated Property
Tc	800.50	K	Relay (1.0) Calculated Property
Tfus	372.35	K	Relay (1.0) Calculated Property
Vc	1.009	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to (2E,4E,10E)-N-Isobutylhexadeca-2,4,10-trienamide.

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
• Joback Method
• McGowan Method
• NIST Webbook

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