Chemical Properties of (E)-2-Methyl-2-pentenal, PFBO # 1

InChI

InChI=1S/C13H12F5NO/c1-3-4-7(2)5-19-20-6-8-9(14)11(16)13(18)12(17)10(8)15/h4-5H,3,6H2,1-2H3/b7-4+,19-5?

InChI Key

PYTSBRIQCYVWOP-YSYKFMAYSA-N

Formula

C13H12F5NO

SMILES

CCC=C(C)C=NOCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

293.23

• 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 : 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	0.6474		Relay (... Calculated Property
ΔfG°	-574.45	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-717.23	kJ/mol	Relay (... Calculated Property
ΔvapH°	65.46	kJ/mol	Relay (... Calculated Property
IE	8.61	eV	Relay (... Calculated Property
log10WS	-5.77		Relay (... Calculated Property
logPoct/wat	4.241		Crippen Calculated Property
McVol	186.370	ml/mol	McGowan Calculated Property
Pc	1600.00	kPa	Joback Calculated Property
I	[1840.00; 1840.00]
I	1840.00		NIST
I	1840.00		NIST
Tboil	514.88	K	Relay (... Calculated Property
Tc	710.72	K	Relay (... Calculated Property
Tfus	313.08	K	Relay (... Calculated Property
Vc	0.679	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to (E)-2-Methyl-2-pentenal, PFBO # 1.

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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