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

InChI

InChI=1S/C12H10F5NO/c1-2-3-4-5-18-19-6-7-8(13)10(15)12(17)11(16)9(7)14/h3-5H,2,6H2,1H3/b4-3+,18-5?

InChI Key

WYODGQGHSDKODJ-GWZFUMBFSA-N

Formula

C12H10F5NO

SMILES

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

Molecular Weight¹

279.21

• 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	0.6270		Relay (1.0) Calculated Property
ΔfG°	-576.25	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-698.35	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	65.82	kJ/mol	Relay (1.0) Calculated Property
IE	8.87	eV	Relay (1.0) Calculated Property
log10WS	-5.48		Relay (1.0) Calculated Property
logPoct/wat	3.851		Crippen Calculated Property
McVol	172.280	ml/mol	McGowan Calculated Property
Pc	1723.16	kPa	Joback Calculated Property
Inp	[1424.00; 1424.00]
Inp	1424.00		NIST
Inp	1424.00		NIST
I	[1808.00; 1808.00]
I	1808.00		NIST
I	1808.00		NIST
Tboil	495.45	K	Relay (1.0) Calculated Property
Tc	690.16	K	Relay (1.0) Calculated Property
Tfus	328.53	K	Relay (1.0) Calculated Property
Vc	0.622	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to (E)-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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