Chemical Properties of 4-Acetoxybenzaldehyde (CAS 878-00-2)

InChI

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

InChI Key

SEVSMVUOKAMPDO-UHFFFAOYSA-N

Formula

C9H8O3

SMILES

CC(=O)Oc1ccc(C=O)cc1

Molecular Weight¹

164.16

CAS

878-00-2

Other Names

• 4-formylphenyl acetate
• Benzaldehyde, 4-(acetyloxy)-
• Benzaldehyde, p-hydroxy-, acetate
• p-Acetoxybenzaldehyde
• p-Hydroxybenzaldehyde 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-409.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.38	kJ/mol	Joback Calculated Property
ΔvapH°	67.92	kJ/mol	Relay (1.0) Calculated Property
IE	8.96	eV	Relay (1.0) Calculated Property
log10WS	-1.96		Relay (1.0) Calculated Property
logPoct/wat	1.424		Crippen Calculated Property
McVol	122.920	ml/mol	McGowan Calculated Property
Inp	[228.40; 1294.00]
Inp	1294.00		NIST
Inp	228.40		NIST
Tboil	532.79	K	Relay (1.0) Calculated Property
Tc	758.69	K	Relay (1.0) Calculated Property
Tfus	325.78	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[268.99; 325.57]	J/mol×K	[544.06; 762.24]
Cp,gas	268.99	J/mol×K	544.06	Joback Calculated Property
Cp,gas	280.12	J/mol×K	580.42	Joback Calculated Property
Cp,gas	290.56	J/mol×K	616.79	Joback Calculated Property
Cp,gas	300.32	J/mol×K	653.15	Joback Calculated Property
Cp,gas	309.40	J/mol×K	689.51	Joback Calculated Property
Cp,gas	317.81	J/mol×K	725.88	Joback Calculated Property
Cp,gas	325.57	J/mol×K	762.24	Joback Calculated Property
η	[0.0002442; 0.0024643]	Pa×s	[314.46; 544.06]
η	0.0024643	Pa×s	314.46	Joback Calculated Property
η	0.0013603	Pa×s	352.73	Joback Calculated Property
η	0.0008435	Pa×s	390.99	Joback Calculated Property
η	0.0005695	Pa×s	429.26	Joback Calculated Property
η	0.0004101	Pa×s	467.53	Joback Calculated Property
η	0.0003103	Pa×s	505.79	Joback Calculated Property
η	0.0002442	Pa×s	544.06	Joback Calculated Property

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[425.70; 444.00]	K	[2.30; 4.70]
Tboilr	425.70	K	2.30	NIST
Tboilr	444.00 ± 1.00	K	4.70	NIST

Similar Compounds

Find more compounds similar to 4-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

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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