Chemical Properties of benzoic acid, 3,4,5-trihydroxy-, octyl ester

InChI

InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3

InChI Key

NRPKURNSADTHLJ-UHFFFAOYSA-N

Formula

C15H22O5

SMILES

CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1

Molecular Weight¹

282.34

Other Names

• gallic acid, octyl ester
• octyl gallate

• 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	[333.43; 750.04]	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			-4.60030e+01
Coefficient B			1.75892e+00
Coefficient C			-1.49788e-03
Coefficient D			5.35000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	333.43	J/mol×K	273.00	Calculated Property
Cp,gas	412.48	J/mol×K	353.78	Calculated Property
Cp,gas	479.39	J/mol×K	434.56	Calculated Property
Cp,gas	535.86	J/mol×K	515.33	Calculated Property
Cp,gas	583.57	J/mol×K	596.11	Calculated Property
Cp,gas	624.22	J/mol×K	676.89	Calculated Property
Cp,gas	659.50	J/mol×K	757.67	Calculated Property
Cp,gas	691.10	J/mol×K	838.44	Calculated Property
Cp,gas	720.71	J/mol×K	919.22	Calculated Property
Cp,gas	750.04	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000004; 5.8042273e-08]	Pa×s	[662.72; 764.18]	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			-2.93349e+01
Coefficient B			9.68432e+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.			662.72
Temperature range, max.			764.18
η	0.0000004	Pa×s	662.72	Calculated Property
η	0.0000003	Pa×s	673.99	Calculated Property
η	0.0000002	Pa×s	685.27	Calculated Property
η	0.0000002	Pa×s	696.54	Calculated Property
η	0.0000002	Pa×s	707.81	Calculated Property
η	0.0000001	Pa×s	719.09	Calculated Property
η	0.0000001	Pa×s	730.36	Calculated Property
η	8.5323159e-08	Pa×s	741.63	Calculated Property
η	7.0170245e-08	Pa×s	752.91	Calculated Property
η	5.8042273e-08	Pa×s	764.18	Calculated Property

Similar Compounds

Find more compounds similar to benzoic acid, 3,4,5-trihydroxy-, octyl ester.

Mixtures

• Water + benzoic acid, 3,4,5-trihydroxy-, octyl ester

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Solubilities of Gallic Acid and Its Esters in Water
• Joback Method
• McGowan Method

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