Chemical Properties of Benzofuran (CAS 271-89-6)

InChI

InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

InChI Key

IANQTJSKSUMEQM-UHFFFAOYSA-N

Formula

C8H6O

SMILES

c1ccc2occc2c1

Molecular Weight¹

118.13

CAS

271-89-6

Other Names

• 1-Oxindene
• 2,3-Benzofuran
• Benzo[b]furan
• Benzofurfuran
• Coumarone
• Cumarone
• NCI-C56166

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-3970.74 ± 0.58	kJ/mol	NIST
ΔfH°gas	13.60 ± 0.70	kJ/mol	NIST
ΔfH°liquid	-34.83 ± 0.68	kJ/mol	NIST
ΔvapH°	[48.40; 48.40]	kJ/mol
ΔvapH°	48.40 ± 0.20	kJ/mol	NIST
ΔvapH°	48.40	kJ/mol	NIST
IE	[8.29; 8.85]	eV
IE	8.36 ± 0.05	eV	NIST
IE	8.80	eV	NIST
IE	8.37 ± 0.01	eV	NIST
IE	8.85 ± 0.05	eV	NIST
IE	8.42	eV	NIST
IE	8.29 ± 0.05	eV	NIST
log10WS	-7.01		Crippen Calculated Property
logPoct/wat	2.433		Crippen Calculated Property
McVol	90.530	ml/mol	McGowan Calculated Property
Inp	[153.20; 1015.00]
Inp	969.00		NIST
Inp	969.00		NIST
Inp	976.00		NIST
Inp	1005.80		NIST
Inp	1007.00		NIST
Inp	1006.00		NIST
Inp	996.00		NIST
Inp	1015.00		NIST
Inp	986.00		NIST
Inp	992.00		NIST
Inp	1000.00		NIST
Inp	1006.00		NIST
Inp	968.00		NIST
Inp	1003.00		NIST
Inp	1007.00		NIST
Inp	988.00		NIST
Inp	995.00		NIST
Inp	1005.00		NIST
Inp	1007.00		NIST
Inp	1005.00		NIST
Inp	991.00		NIST
Inp	996.00		NIST
Inp	153.20		NIST
Inp	153.80		NIST
Inp	173.42		NIST
Inp	160.51		NIST
Inp	156.70		NIST
Inp	153.20		NIST
Inp	1015.00		NIST
Inp	992.00		NIST
Inp	1003.00		NIST
Inp	1007.00		NIST
Inp	156.70		NIST
I	[1486.00; 1521.00]
I	1486.00		NIST
I	1488.00		NIST
I	1489.00		NIST
I	Outlier 1521.00		NIST
I	1496.00		NIST
I	1496.00		NIST
S°liquid	215.59	J/mol×K	NIST
Tboil	[442.15; 447.20]	K
Tboil	447.20	K	NIST
Tboil	444.15 ± 0.50	K	NIST
Tboil	442.15 ± 1.50	K	NIST
Tboil	447.15 ± 0.50	K	NIST

Temperature Dependent Properties

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[335.50; 440.30]	K	[2.00; 98.00]
Tboilr	335.50 ± 0.50	K	2.00	NIST
Tboilr	371.30 ± 0.70	K	11.00	NIST
Tboilr	440.30 ± 0.70	K	98.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[327.76; 476.68]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.45265e+01
Coefficient B			-3.88945e+03
Coefficient C			-5.46010e+01
Temperature range, min.			327.76
Temperature range, max.			476.68
Pvap	1.33	kPa	327.76	Calculated Property
Pvap	3.01	kPa	344.31	Calculated Property
Pvap	6.21	kPa	360.85	Calculated Property
Pvap	11.91	kPa	377.40	Calculated Property
Pvap	21.43	kPa	393.95	Calculated Property
Pvap	36.52	kPa	410.49	Calculated Property
Pvap	59.34	kPa	427.04	Calculated Property
Pvap	92.53	kPa	443.59	Calculated Property
Pvap	139.15	kPa	460.13	Calculated Property
Pvap	202.66	kPa	476.68	Calculated Property

Similar Compounds

Find more compounds similar to Benzofuran.

Mixtures

• Benzofuran + Water

Sources

• Crippen Method
• Crippen Method
• Liquid-Liquid Equilibrium Measurements for Model Systems Related to Catalytic Fast Pyrolysis of Biomass
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.