Chemical Properties of (E)-3-(4-Acetoxyphenyl)allyl acetate (CAS 113944-48-2)

InChI

InChI=1S/C13H14O4/c1-10(14)16-9-3-4-12-5-7-13(8-6-12)17-11(2)15/h3-8H,9H2,1-2H3/b4-3+

InChI Key

JAFORXKRQBIDEE-ONEGZZNKSA-N

Formula

C13H14O4

SMILES

CC(=O)OCC=Cc1ccc(OC(C)=O)cc1

Molecular Weight¹

234.25

CAS

113944-48-2

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-602.56	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.02	kJ/mol	Joback Calculated Property
ΔvapH°	86.86	kJ/mol	Relay (1.0) Calculated Property
IE	7.94	eV	Relay (1.0) Calculated Property
log10WS	-3.04		Relay (1.0) Calculated Property
logPoct/wat	2.188		Crippen Calculated Property
McVol	180.850	ml/mol	McGowan Calculated Property
Inp	[1847.20; 1847.20]
Inp	1847.20		NIST
Inp	1847.20		NIST
Tboil	586.58	K	Relay (1.0) Calculated Property
Tfus	346.71	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[245.23; 554.08]	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			8.10100e+00
Coefficient B			1.01084e+00
Coefficient C			-5.42160e-04
Coefficient D			7.73000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	245.23	J/mol×K	273.00	Calculated Property
Cp,gas	301.28	J/mol×K	353.78	Calculated Property
Cp,gas	351.33	J/mol×K	434.56	Calculated Property
Cp,gas	395.62	J/mol×K	515.33	Calculated Property
Cp,gas	434.39	J/mol×K	596.11	Calculated Property
Cp,gas	467.89	J/mol×K	676.89	Calculated Property
Cp,gas	496.37	J/mol×K	757.67	Calculated Property
Cp,gas	520.06	J/mol×K	838.44	Calculated Property
Cp,gas	539.22	J/mol×K	919.22	Calculated Property
Cp,gas	554.08	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0016988; 0.0001214]	Pa×s	[354.79; 603.36]	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			-1.27826e+01
Coefficient B			2.27236e+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.			354.79
Temperature range, max.			603.36
η	0.0016988	Pa×s	354.79	Calculated Property
η	0.0010697	Pa×s	382.41	Calculated Property
η	0.0007169	Pa×s	410.03	Calculated Property
η	0.0005053	Pa×s	437.65	Calculated Property
η	0.0003713	Pa×s	465.26	Calculated Property
η	0.0002824	Pa×s	492.88	Calculated Property
η	0.0002211	Pa×s	520.50	Calculated Property
η	0.0001774	Pa×s	548.12	Calculated Property
η	0.0001454	Pa×s	575.74	Calculated Property
η	0.0001214	Pa×s	603.36	Calculated Property

Similar Compounds

Find more compounds similar to (E)-3-(4-Acetoxyphenyl)allyl acetate.

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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