Chemical Properties of Propanal, PFBO # 1

InChI

InChI=1S/C10H8F5NO/c1-2-3-16-17-4-5-6(11)8(13)10(15)9(14)7(5)12/h3H,2,4H2,1H3/b16-3+

InChI Key

BOPZGAUHLLBMFA-HQYXKAPLSA-N

Formula

C10H8F5NO

SMILES

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

Molecular Weight¹

253.17

• 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	0.6177		Relay (... Calculated Property
ΔfG°	-639.86	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-740.45	kJ/mol	Relay (... Calculated Property
ΔvapH°	57.07	kJ/mol	Relay (... Calculated Property
IE	9.04	eV	Relay (... Calculated Property
log10WS	-4.65		Relay (... Calculated Property
logPoct/wat	3.295		Crippen Calculated Property
McVol	148.400	ml/mol	McGowan Calculated Property
Pc	1942.37	kPa	Joback Calculated Property
Inp	[1187.00; 1187.00]
Inp	1187.00		NIST
Inp	1187.00		NIST
I	[1502.00; 1502.00]
I	1502.00		NIST
I	1502.00		NIST
Tboil	462.80	K	Relay (... Calculated Property
Tc	664.21	K	Relay (... Calculated Property
Tfus	297.83	K	Relay (... Calculated Property
Vc	0.556	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Propanal, 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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