Chemical Properties of (2E,4E,12E)-N-Isobutyloctadeca-2,4,12-trienamide (CAS 943546-17-6)

InChI

InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)/b9-8+,17-16+,19-18+

InChI Key

PCWWIOUZYOPZHT-WMVGRUGPSA-N

Formula

C22H39NO

SMILES

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

Molecular Weight¹

333.55

CAS

943546-17-6

• 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	0.9907		Relay (1.0) Calculated Property
ΔfG°	192.73	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-460.36	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	123.90	kJ/mol	Relay (1.0) Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
log10WS	-6.71		Relay (1.0) Calculated Property
logPoct/wat	7.188		Crippen Calculated Property
McVol	319.490	ml/mol	McGowan Calculated Property
Pc	992.63	kPa	Joback Calculated Property
Inp	[2776.30; 2776.30]
Inp	2776.30		NIST
Inp	2776.30		NIST
Tboil	638.03	K	Relay (1.0) Calculated Property
Tc	819.01	K	Relay (1.0) Calculated Property
Tfus	375.67	K	Relay (1.0) Calculated Property
Vc	1.118	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to (2E,4E,12E)-N-Isobutyloctadeca-2,4,12-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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