Chemical Properties of N-butyl-o-benzoyl benzoate (CAS 571-98-2)

InChI

InChI=1S/C18H18O3/c1-2-3-13-21-18(20)16-12-8-7-11-15(16)17(19)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3

InChI Key

VMHKPGQWBDCKSM-UHFFFAOYSA-N

Formula

C18H18O3

SMILES

CCCCOC(=O)c1ccccc1C(=O)c1ccccc1

Molecular Weight¹

282.33

CAS

571-98-2

• 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).
• 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 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[292.63; 705.00]	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			-3.42170e+01
Coefficient B			1.41372e+00
Coefficient C			-8.37460e-04
Coefficient D			1.62960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	292.63	J/mol×K	273.00	Calculated Property
Cp,gas	368.33	J/mol×K	353.78	Calculated Property
Cp,gas	435.35	J/mol×K	434.56	Calculated Property
Cp,gas	494.22	J/mol×K	515.33	Calculated Property
Cp,gas	545.45	J/mol×K	596.11	Calculated Property
Cp,gas	589.55	J/mol×K	676.89	Calculated Property
Cp,gas	627.04	J/mol×K	757.67	Calculated Property
Cp,gas	658.43	J/mol×K	838.44	Calculated Property
Cp,gas	684.25	J/mol×K	919.22	Calculated Property
Cp,gas	705.00	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010364; 0.0001210]	Pa×s	[450.24; 707.88]	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			-1.27729e+01
Coefficient B			2.65681e+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.			450.24
Temperature range, max.			707.88
η	0.0010364	Pa×s	450.24	Calculated Property
η	0.0007283	Pa×s	478.87	Calculated Property
η	0.0005326	Pa×s	507.49	Calculated Property
η	0.0004027	Pa×s	536.12	Calculated Property
η	0.0003133	Pa×s	564.75	Calculated Property
η	0.0002497	Pa×s	593.37	Calculated Property
η	0.0002032	Pa×s	622.00	Calculated Property
η	0.0001684	Pa×s	650.63	Calculated Property
η	0.0001417	Pa×s	679.25	Calculated Property
η	0.0001210	Pa×s	707.88	Calculated Property

Similar Compounds

Find more compounds similar to N-butyl-o-benzoyl benzoate.

Sources

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

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