Chemical Properties of (S)-4-(1-Acetoxyallyl)phenyl acetate (CAS 52946-22-2)

InChI

InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m1/s1

InChI Key

JAMQIUWGGBSIKZ-CYBMUJFWSA-N

Formula

C13H14O4

SMILES

C=CC(OC(C)=O)c1ccc(OC(C)=O)cc1

Molecular Weight¹

234.25

CAS

52946-22-2

• 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	-590.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.01	kJ/mol	Joback Calculated Property
ΔvapH°	81.07	kJ/mol	Relay (1.0) Calculated Property
IE	8.29	eV	Relay (1.0) Calculated Property
log10WS	-2.78		Relay (1.0) Calculated Property
logPoct/wat	2.402		Crippen Calculated Property
McVol	180.850	ml/mol	McGowan Calculated Property
Inp	[1649.50; 1649.50]
Inp	1649.50		NIST
Inp	1649.50		NIST
Tboil	555.54	K	Relay (1.0) Calculated Property
Tfus	302.40	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	[249.11; 556.69]	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			1.76100e+01
Coefficient B			9.76740e-01
Coefficient C			-4.84460e-04
Coefficient D			4.68000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	249.11	J/mol×K	273.00	Calculated Property
Cp,gas	304.60	J/mol×K	353.78	Calculated Property
Cp,gas	354.41	J/mol×K	434.56	Calculated Property
Cp,gas	398.70	J/mol×K	515.33	Calculated Property
Cp,gas	437.62	J/mol×K	596.11	Calculated Property
Cp,gas	471.30	J/mol×K	676.89	Calculated Property
Cp,gas	499.90	J/mol×K	757.67	Calculated Property
Cp,gas	523.57	J/mol×K	838.44	Calculated Property
Cp,gas	542.45	J/mol×K	919.22	Calculated Property
Cp,gas	556.69	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022854; 0.0001367]	Pa×s	[343.11; 597.65]	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			-1.26936e+01
Coefficient B			2.26878e+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.			343.11
Temperature range, max.			597.65
η	0.0022854	Pa×s	343.11	Calculated Property
η	0.0013813	Pa×s	371.39	Calculated Property
η	0.0008965	Pa×s	399.67	Calculated Property
η	0.0006161	Pa×s	427.96	Calculated Property
η	0.0004435	Pa×s	456.24	Calculated Property
η	0.0003318	Pa×s	484.52	Calculated Property
η	0.0002563	Pa×s	512.80	Calculated Property
η	0.0002033	Pa×s	541.09	Calculated Property
η	0.0001651	Pa×s	569.37	Calculated Property
η	0.0001367	Pa×s	597.65	Calculated Property

Similar Compounds

Find more compounds similar to (S)-4-(1-Acetoxyallyl)phenyl 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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