Chemical Properties of Benzoic acid, 4-methoxy-, butyl ester (CAS 6946-35-6)

InChI

InChI=1S/C12H16O3/c1-3-4-9-15-12(13)10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3

InChI Key

DXKMHDQQRQRYCI-UHFFFAOYSA-N

Formula

C12H16O3

SMILES

CCCCOC(=O)c1ccc(OC)cc1

Molecular Weight¹

208.25

CAS

6946-35-6

Other Names

• Butyl 4-methoxybenzoate
• n-Butyl anisate

• 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	0.6857		Relay (1.0) Calculated Property
ΔfH°gas	-484.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.46	kJ/mol	Joback Calculated Property
ΔvapH°	75.47	kJ/mol	Relay (1.0) Calculated Property
IE	8.44	eV	Relay (1.0) Calculated Property
log10WS	-3.82		Relay (1.0) Calculated Property
logPoct/wat	2.652		Crippen Calculated Property
McVol	169.490	ml/mol	McGowan Calculated Property
Pc	2438.65	kPa	Joback Calculated Property
Inp	[1632.00; 1677.00]
Inp	1677.00		NIST
Inp	1632.00		NIST
Inp	1677.00		NIST
Inp	1632.00		NIST
I	[2305.00; 2305.00]
I	2305.00		NIST
I	2305.00		NIST
Tboil	563.78	K	Relay (1.0) Calculated Property
Tc	749.54	K	Relay (1.0) Calculated Property
Tfus	279.49	K	Relay (1.0) Calculated Property
Vc	0.632	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	[419.31; 495.80]	J/mol×K	[604.33; 809.23]
Cp,gas	419.31	J/mol×K	604.33	Joback Calculated Property
Cp,gas	433.95	J/mol×K	638.48	Joback Calculated Property
Cp,gas	447.83	J/mol×K	672.63	Joback Calculated Property
Cp,gas	460.95	J/mol×K	706.78	Joback Calculated Property
Cp,gas	473.32	J/mol×K	740.93	Joback Calculated Property
Cp,gas	484.93	J/mol×K	775.08	Joback Calculated Property
Cp,gas	495.80	J/mol×K	809.23	Joback Calculated Property
η	[0.0001450; 0.0012736]	Pa×s	[358.33; 604.33]
η	0.0012736	Pa×s	358.33	Joback Calculated Property
η	0.0007362	Pa×s	399.33	Joback Calculated Property
η	0.0004713	Pa×s	440.33	Joback Calculated Property
η	0.0003255	Pa×s	481.33	Joback Calculated Property
η	0.0002383	Pa×s	522.33	Joback Calculated Property
η	0.0001825	Pa×s	563.33	Joback Calculated Property
η	0.0001450	Pa×s	604.33	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-methoxy-, butyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback 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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