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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[457.13; 527.52]	J/mol×K	[641.38; 853.79]
Cp,gas	457.13	J/mol×K	641.38	Joback Calculated Property
Cp,gas	471.26	J/mol×K	676.78	Joback Calculated Property
Cp,gas	484.41	J/mol×K	712.18	Joback Calculated Property
Cp,gas	496.60	J/mol×K	747.58	Joback Calculated Property
Cp,gas	507.84	J/mol×K	782.98	Joback Calculated Property
Cp,gas	518.14	J/mol×K	818.38	Joback Calculated Property
Cp,gas	527.52	J/mol×K	853.79	Joback Calculated Property
η	[0.0001056; 0.0022854]	Pa×s	[343.11; 641.38]
η	0.0022854	Pa×s	343.11	Joback Calculated Property
η	0.0009898	Pa×s	392.82	Joback Calculated Property
η	0.0005173	Pa×s	442.53	Joback Calculated Property
η	0.0003083	Pa×s	492.25	Joback Calculated Property
η	0.0002020	Pa×s	541.96	Joback Calculated Property
η	0.0001421	Pa×s	591.67	Joback Calculated Property
η	0.0001056	Pa×s	641.38	Joback 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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