Chemical Properties of Butanoic acid, 2-furanylmethyl ester (CAS 623-21-2)

InChI

InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3

InChI Key

IXISGRHWGVGCAK-UHFFFAOYSA-N

Formula

C9H12O3

SMILES

CCCC(=O)OCc1ccco1

Molecular Weight¹

168.19

CAS

623-21-2

Other Names

• Butyric acid, furfuryl ester
• Furfuryl butyrate
• Furfuryl n-butyrate
• 2-Furfuryl butyrate
• 2-Furfuryl n-butyrate
• Furfuryl butanoate

• ω : Acentric Factor.
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5420		Relay (1.0) Calculated Property
ΔfH°gas	-451.39	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	58.85	kJ/mol	Relay (1.0) Calculated Property
IE	8.65	eV	Relay (1.0) Calculated Property
log10WS	-1.76		Relay (1.0) Calculated Property
logPoct/wat	2.123		Crippen Calculated Property
McVol	131.520	ml/mol	McGowan Calculated Property
Pc	2752.60	kPa	Relay (1.0-beta) Calculated Property
Inp	[1148.00; 1171.00]
Inp	1171.00		NIST
Inp	1148.00		NIST
Inp	1171.00		NIST
I	[1649.00; 1665.00]
I	1649.00		NIST
I	1655.00		NIST
I	1665.00		NIST
I	1649.00		NIST
I	1655.00		NIST
Tboil	482.77	K	Relay (1.0) Calculated Property
Tc	681.58	K	Relay (1.0) Calculated Property
Tfus	228.81	K	Relay (1.0) Calculated Property
Vc	0.513	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Similar Compounds

Find more compounds similar to Butanoic acid, 2-furanylmethyl ester.

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.
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