Chemical Properties of Benzaldehyde, PFBO # 1

InChI

InChI=1S/C14H8F5NO/c15-10-9(11(16)13(18)14(19)12(10)17)7-21-20-6-8-4-2-1-3-5-8/h1-6H,7H2

InChI Key

UKSAZCDAGVHMRF-UHFFFAOYSA-N

Formula

C14H8F5NO

SMILES

Fc1c(F)c(F)c(CON=Cc2ccccc2)c(F)c1F

Molecular Weight¹

301.21

• 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	0.6681		Relay (... Calculated Property
ΔfG°	-511.21	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-565.72	kJ/mol	Relay (... Calculated Property
ΔvapH°	76.68	kJ/mol	Relay (... Calculated Property
IE	8.74	eV	Relay (... Calculated Property
log10WS	-5.60		Relay (... Calculated Property
logPoct/wat	3.933		Crippen Calculated Property
McVol	181.000	ml/mol	McGowan Calculated Property
Pc	1854.71	kPa	Joback Calculated Property
Inp	[2282.00; 2282.00]
Inp	2282.00		NIST
Inp	2282.00		NIST
I	[1667.00; 1667.00]
I	1667.00		NIST
I	1667.00		NIST
Tboil	565.46	K	Relay (... Calculated Property
Tc	787.85	K	Relay (... Calculated Property
Tfus	336.95	K	Relay (... Calculated Property
Vc	0.663	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Benzaldehyde, 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.