Chemical Properties of Vanillic acid, n-butyl ester (CAS 5348-74-3)

InChI

InChI=1S/C12H16O4/c1-3-4-7-16-12(14)9-5-6-10(13)11(8-9)15-2/h5-6,8,13H,3-4,7H2,1-2H3

InChI Key

TUOSEEPBHUCCAO-UHFFFAOYSA-N

Formula

C12H16O4

SMILES

CCCCOC(=O)c1ccc(O)c(OC)c1

Molecular Weight¹

224.25

CAS

5348-74-3

Other Names

• butyl vanillate

• 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).
• 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).
• 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

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[253.97; 565.88]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.43630e+01
Coefficient B			1.04204e+00
Coefficient C			-6.43920e-04
Coefficient D			1.53400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	253.97	J/mol×K	273.00	Calculated Property
Cp,gas	309.21	J/mol×K	353.78	Calculated Property
Cp,gas	358.18	J/mol×K	434.56	Calculated Property
Cp,gas	401.35	J/mol×K	515.33	Calculated Property
Cp,gas	439.21	J/mol×K	596.11	Calculated Property
Cp,gas	472.25	J/mol×K	676.89	Calculated Property
Cp,gas	500.95	J/mol×K	757.67	Calculated Property
Cp,gas	525.80	J/mol×K	838.44	Calculated Property
Cp,gas	547.28	J/mol×K	919.22	Calculated Property
Cp,gas	565.88	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004272; 0.0000241]	Pa×s	[440.22; 615.53]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.78602e+01
Coefficient B			4.44711e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			440.22
Temperature range, max.			615.53
η	0.0004272	Pa×s	440.22	Calculated Property
η	0.0002785	Pa×s	459.70	Calculated Property
η	0.0001879	Pa×s	479.18	Calculated Property
η	0.0001308	Pa×s	498.66	Calculated Property
η	0.0000935	Pa×s	518.13	Calculated Property
η	0.0000685	Pa×s	537.61	Calculated Property
η	0.0000513	Pa×s	557.09	Calculated Property
η	0.0000392	Pa×s	576.57	Calculated Property
η	0.0000305	Pa×s	596.05	Calculated Property
η	0.0000241	Pa×s	615.53	Calculated Property

Similar Compounds

Find more compounds similar to Vanillic acid, n-butyl ester.

Sources

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

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