Chemical Properties of Niacinamide, N-pentafluoropropionyl-

InChI

InChI=1S/C9H5F5N2O2/c10-8(11,9(12,13)14)7(18)16-6(17)5-2-1-3-15-4-5/h1-4H,(H,16,17,18)

InChI Key

DWWFUMFEQPHDAK-UHFFFAOYSA-N

Formula

C9H5F5N2O2

SMILES

O=C(NC(=O)C(F)(F)C(F)(F)F)c1cccnc1

Molecular Weight¹

268.14

• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1282.46	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	72.91	kJ/mol	Relay (1.0) Calculated Property
IE	10.22	eV	Relay (1.0) Calculated Property
log10WS	-2.58		Relay (1.0) Calculated Property
logPoct/wat	1.536		Crippen Calculated Property
McVol	145.860	ml/mol	McGowan Calculated Property
Inp	[1808.00; 1808.00]
Inp	1808.00		NIST
Inp	1808.00		NIST
Tboil	509.82	K	Relay (1.0) Calculated Property
Tfus	380.42	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Niacinamide, N-pentafluoropropionyl-.

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
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.