Chemical Properties of 1-(2-furanyl)-3-butanone (CAS 699-17-2)

InChI

InChI=1S/C8H10O2/c1-7(9)4-5-8-3-2-6-10-8/h2-3,6H,4-5H2,1H3

InChI Key

GGJUJWSDTDBTLX-UHFFFAOYSA-N

Formula

C8H10O2

SMILES

CC(=O)CCc1ccco1

Molecular Weight¹

138.16

CAS

699-17-2

Other Names

• 1-(2-Furyl)butan-3-one
• 1-(2-furyl)-3-butanone
• 2-Butanone, 4-(2-furyl)-
• 3-Butanone, 1-(2-furanyl)
• 4-(2-furyl)butan-2-one

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : 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	-243.52	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	53.60	kJ/mol	Relay (1.0) Calculated Property
IE	8.73	eV	Relay (1.0) Calculated Property
logPoct/wat	1.801		Crippen Calculated Property
McVol	111.560	ml/mol	McGowan Calculated Property
Inp	[1048.00; 1089.00]
Inp	1089.00		NIST
Inp	1070.00		NIST
Inp	1059.00		NIST
Inp	1048.00		NIST
Inp	1057.00		NIST
I	[1625.00; 1651.00]
I	1625.00		NIST
I	1639.00		NIST
I	1640.00		NIST
I	1632.00		NIST
I	1632.00		NIST
I	1632.00		NIST
I	1632.00		NIST
I	1634.00		NIST
I	1636.00		NIST
I	Outlier 1651.00		NIST
I	1640.00		NIST
I	1634.00		NIST
Tboil	475.76	K	Relay (1.0) Calculated Property
Tfus	262.54	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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 1-(2-furanyl)-3-butanone.

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