Chemical Properties of Phenyl radical (CAS 2396-01-2)

InChI

InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H

InChI Key

CIUQDSCDWFSTQR-UHFFFAOYSA-N

Formula

C6H5

SMILES

[c]1ccccc1

Molecular Weight¹

77.10

CAS

2396-01-2

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• EA : Electron affinity (eV).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH_{(+) ion,0K} : Enthalpy of formation of positive ion at 0K (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	884.00	kJ/mol	NIST
BasG	851.50	kJ/mol	NIST
EA	[1.10; 2.36]	eV
EA	1.10 ± 0.01	eV	NIST
EA	1.20 ± 0.20	eV	NIST
EA	2.36 ± 0.04	eV	NIST
EA	2.17	eV	NIST
ΔfH°gas	339.00 ± 8.00	kJ/mol	NIST
ΔfH(+) ion,0K	1149.00	kJ/mol	NIST
IE	[8.10; 9.20]	eV
IE	8.32 ± 0.04	eV	NIST
IE	8.10 ± 0.10	eV	NIST
IE	9.20	eV	NIST
IE	8.67 ± 0.02	eV	NIST
logPoct/wat	1.487		Crippen Calculated Property
McVol	69.490	ml/mol	McGowan Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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 Phenyl radical.

Sources

• 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.
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