Chemical Properties of 3-Acetoxybenzaldehyde

InChI

InChI=1S/C9H8O3/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-6H,1H3

InChI Key

GVUMZPWBUAGJBP-UHFFFAOYSA-N

Formula

C9H8O3

SMILES

CC(=O)Oc1cccc(C=O)c1

Molecular Weight¹

164.16

Other Names

• Benzaldehyde, 3-(acetyloxy)-
• 3-formylphenyl acetate

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[162.95; 360.97]	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			1.19100e+01
Coefficient B			6.40120e-01
Coefficient C			-3.28360e-04
Coefficient D			3.73000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	162.95	J/mol×K	273.00	Calculated Property
Cp,gas	198.92	J/mol×K	353.78	Calculated Property
Cp,gas	231.13	J/mol×K	434.56	Calculated Property
Cp,gas	259.69	J/mol×K	515.33	Calculated Property
Cp,gas	284.71	J/mol×K	596.11	Calculated Property
Cp,gas	306.32	J/mol×K	676.89	Calculated Property
Cp,gas	324.63	J/mol×K	757.67	Calculated Property
Cp,gas	339.77	J/mol×K	838.44	Calculated Property
Cp,gas	351.84	J/mol×K	919.22	Calculated Property
Cp,gas	360.97	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024643; 0.0002599]	Pa×s	[314.46; 533.57]	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			-1.14832e+01
Coefficient B			1.72239e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			314.46
Temperature range, max.			533.57
η	0.0024643	Pa×s	314.46	Calculated Property
η	0.0016625	Pa×s	338.81	Calculated Property
η	0.0011824	Pa×s	363.15	Calculated Property
η	0.0008777	Pa×s	387.50	Calculated Property
η	0.0006749	Pa×s	411.84	Calculated Property
η	0.0005344	Pa×s	436.19	Calculated Property
η	0.0004337	Pa×s	460.53	Calculated Property
η	0.0003594	Pa×s	484.88	Calculated Property
η	0.0003033	Pa×s	509.22	Calculated Property
η	0.0002599	Pa×s	533.57	Calculated Property

Similar Compounds

Find more compounds similar to 3-Acetoxybenzaldehyde.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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