Chemical Properties of Amyl anisate (CAS 6938-46-1)

InChI

InChI=1S/C13H18O3/c1-3-4-5-10-16-13(14)11-6-8-12(15-2)9-7-11/h6-9H,3-5,10H2,1-2H3

InChI Key

DNJKWCMASVISFH-UHFFFAOYSA-N

Formula

C13H18O3

SMILES

CCCCCOC(=O)c1ccc(OC)cc1

Molecular Weight¹

222.28

CAS

6938-46-1

Other Names

• Anisic acid, pentyl ester
• Benzoic acid, 4-methoxy-, pentyl ester
• p-Methoxybenzoic acid, pentyl ester
• n-Amyl anisoate
• Pentyl 4-methoxybenzoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	0.7270		Relay (1.0) Calculated Property
ΔfH°gas	-503.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.64	kJ/mol	Joback Calculated Property
ΔvapH°	78.34	kJ/mol	Relay (1.0) Calculated Property
IE	8.44	eV	Relay (1.0) Calculated Property
log10WS	-4.21		Relay (1.0) Calculated Property
logPoct/wat	3.042		Crippen Calculated Property
McVol	183.580	ml/mol	McGowan Calculated Property
Pc	2139.38	kPa	Joback Calculated Property
Inp	[1727.00; 1781.00]
Inp	1781.00		NIST
Inp	1727.00		NIST
Inp	1781.00		NIST
Inp	1763.70		NIST
Inp	1732.00		NIST
I	[2393.00; 2405.00]
I	2393.00		NIST
I	2405.00		NIST
I	2405.00		NIST
I	2393.00		NIST
Tboil	577.21	K	Relay (1.0) Calculated Property
Tc	763.42	K	Relay (1.0) Calculated Property
Tfus	287.00	K	Relay (1.0) Calculated Property
Vc	0.686	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[464.20; 545.00]	J/mol×K	[609.34; 809.11]
Cp,gas	464.20	J/mol×K	609.34	Joback Calculated Property
Cp,gas	479.75	J/mol×K	642.63	Joback Calculated Property
Cp,gas	494.46	J/mol×K	675.93	Joback Calculated Property
Cp,gas	508.33	J/mol×K	709.22	Joback Calculated Property
Cp,gas	521.37	J/mol×K	742.52	Joback Calculated Property
Cp,gas	533.59	J/mol×K	775.81	Joback Calculated Property
Cp,gas	545.00	J/mol×K	809.11	Joback Calculated Property
η	[0.0001187; 0.0016651]	Pa×s	[339.77; 609.34]
η	0.0016651	Pa×s	339.77	Joback Calculated Property
η	0.0008292	Pa×s	384.70	Joback Calculated Property
η	0.0004777	Pa×s	429.63	Joback Calculated Property
η	0.0003055	Pa×s	474.55	Joback Calculated Property
η	0.0002111	Pa×s	519.48	Joback Calculated Property
η	0.0001547	Pa×s	564.41	Joback Calculated Property
η	0.0001187	Pa×s	609.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to Amyl anisate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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