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

InChI

InChI=1S/C11H8F5NO/c1-2-3-4-17-18-5-6-7(12)9(14)11(16)10(15)8(6)13/h2-4H,5H2,1H3/b3-2+,17-4?

InChI Key

QNPFFCQTVXPCLD-ZBUYTABWSA-N

Formula

C11H8F5NO

SMILES

CC=CC=NOCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

265.18

• 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.
• 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	0.6076		Relay (1.0) Calculated Property
ΔfG°	-584.35	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-654.55	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	65.12	kJ/mol	Relay (1.0) Calculated Property
IE	8.79	eV	Relay (1.0) Calculated Property
log10WS	-4.83		Relay (1.0) Calculated Property
logPoct/wat	3.461		Crippen Calculated Property
McVol	158.190	ml/mol	McGowan Calculated Property
Pc	1869.17	kPa	Joback Calculated Property
Inp	[1328.00; 1328.00]
Inp	1328.00		NIST
Inp	1328.00		NIST
I	1728.00		NIST
Tboil	485.12	K	Relay (1.0) Calculated Property
Tc	685.52	K	Relay (1.0) Calculated Property
Tfus	346.30	K	Relay (1.0) Calculated Property
Vc	0.570	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to (E)-2-Butenal, 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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