Chemical Properties of Furfuryl hexanoate (CAS 39252-02-3)

InChI

InChI=1S/C11H16O3/c1-2-3-4-7-11(12)14-9-10-6-5-8-13-10/h5-6,8H,2-4,7,9H2,1H3

InChI Key

IBIDUABZZSJJNF-UHFFFAOYSA-N

Formula

C11H16O3

SMILES

CCCCCC(=O)OCc1ccco1

Molecular Weight¹

196.24

CAS

39252-02-3

Other Names

• Furfuryl n-hexanoate
• Hexanoic acid, 2-furanylmethyl ester
• furan-2-ylmethyl hexanoate

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

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-492.76	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	64.45	kJ/mol	Relay (1.0) Calculated Property
IE	8.64	eV	Relay (1.0) Calculated Property
log10WS	-2.78		Relay (1.0) Calculated Property
logPoct/wat	2.903		Crippen Calculated Property
McVol	159.700	ml/mol	McGowan Calculated Property
Pc	2332.81	kPa	Relay (1.0-beta) Calculated Property
Inp	[1343.00; 1368.00]
Inp	1368.00		NIST
Inp	1368.00		NIST
Inp	1343.00		NIST
Inp	1368.00		NIST
I	[1850.00; 1857.00]
I	1857.00		NIST
I	1850.00		NIST
Tboil	517.46	K	Relay (1.0) Calculated Property
Tc	712.59	K	Relay (1.0) Calculated Property
Tfus	242.22	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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 Furfuryl hexanoate.

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

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