Chemical Properties of Butallylonal perbutylated

InChI

InChI=1S/C19H31BrN2O3/c1-6-9-11-21-16(23)19(13-15(5)20,14(4)8-3)17(24)22(18(21)25)12-10-7-2/h14H,5-13H2,1-4H3

InChI Key

PSTREWJPKXFEIX-UHFFFAOYSA-N

Formula

C19H31BrN2O3

SMILES

C=C(Br)CC1(C(C)CC)C(=O)N(CCCC)C(=O)N(CCCC)C1=O

Molecular Weight¹

415.37

• 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	0.8253		Relay (... Calculated Property
ΔfG°	-96.85	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-620.94	kJ/mol	Relay (... Calculated Property
ΔvapH°	88.87	kJ/mol	Relay (... Calculated Property
IE	8.86	eV	Relay (... Calculated Property
log10WS	-4.66		Relay (... Calculated Property
logPoct/wat	4.709		Crippen Calculated Property
McVol	305.580	ml/mol	McGowan Calculated Property
Pc	1180.60	kPa	Relay (... Calculated Property ⚠️
Inp	[2028.00; 2028.00]
Inp	2028.00		NIST
Inp	2028.00		NIST
Tboil	631.84	K	Relay (... Calculated Property
Tc	881.48	K	Relay (... Calculated Property
Tfus	331.50	K	Relay (... Calculated Property
Vc	1.040	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Butallylonal perbutylated.

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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