Chemical Properties of Benzyne (CAS 462-80-6)

InChI

InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-4H

InChI Key

KLYCPFXDDDMZNQ-UHFFFAOYSA-N

Formula

C6H4

SMILES

c1ccccc#1

Molecular Weight¹

76.10

CAS

462-80-6

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	841.00	kJ/mol	NIST
BasG	808.50	kJ/mol	NIST
EA	[0.56; 1.26]	eV
EA	1.26 ± 0.01	eV	NIST
EA	0.56 ± 0.01	eV	NIST
EA	1.25 ± 0.02	eV	NIST
EA	0.56 ± 0.01	eV	NIST
EA	0.56 ± 0.01	eV	NIST
ΔfH°gas	[440.00; 490.00]	kJ/mol
ΔfH°gas	440.00 ± 10.00	kJ/mol	NIST
ΔfH°gas	440.00 ± 10.00	kJ/mol	NIST
ΔfH°gas	490.00 ± 20.00	kJ/mol	NIST
IE	[8.95; 9.80]	eV
IE	9.03 ± 0.05	eV	NIST
IE	9.24	eV	NIST
IE	8.95	eV	NIST
IE	9.80 ± 0.20	eV	NIST
IE	9.50 ± 0.20	eV	NIST
log10WS	-0.84		Crippen Calculated Property
logPoct/wat	1.287		Crippen Calculated Property
McVol	67.340	ml/mol	McGowan Calculated Property

Similar Compounds

Find more compounds similar to Benzyne.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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