Chemical Properties of (S)-4-(1-Hydroxyallyl)phenyl acetate (CAS 343583-65-3)

InChI

InChI=1S/C11H12O3/c1-3-11(13)9-4-6-10(7-5-9)14-8(2)12/h3-7,11,13H,1H2,2H3/t11-/m1/s1

InChI Key

GKYVDAMMLMMJGZ-LLVKDONJSA-N

Formula

C11H12O3

SMILES

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

Molecular Weight¹

192.21

CAS

343583-65-3

• 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	-435.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.55	kJ/mol	Joback Calculated Property
ΔvapH°	79.82	kJ/mol	Relay (1.0) Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
log10WS	-1.51		Relay (1.0) Calculated Property
logPoct/wat	1.831		Crippen Calculated Property
McVol	151.100	ml/mol	McGowan Calculated Property
Inp	[1550.20; 1550.20]
Inp	1550.20		NIST
Inp	1550.20		NIST
Tboil	539.28	K	Relay (1.0) Calculated Property
Tfus	335.15	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	[202.84; 464.07]	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			-6.90000e-01
Coefficient B			8.75520e-01
Coefficient C			-5.00660e-04
Coefficient D			8.99000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	202.84	J/mol×K	273.00	Calculated Property
Cp,gas	250.37	J/mol×K	353.78	Calculated Property
Cp,gas	292.61	J/mol×K	434.56	Calculated Property
Cp,gas	329.84	J/mol×K	515.33	Calculated Property
Cp,gas	362.35	J/mol×K	596.11	Calculated Property
Cp,gas	390.43	J/mol×K	676.89	Calculated Property
Cp,gas	414.36	J/mol×K	757.67	Calculated Property
Cp,gas	434.41	J/mol×K	838.44	Calculated Property
Cp,gas	450.89	J/mol×K	919.22	Calculated Property
Cp,gas	464.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0054880; 0.0000824]	Pa×s	[339.06; 582.04]	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			-1.52634e+01
Coefficient B			3.41033e+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.			339.06
Temperature range, max.			582.04
η	0.0054880	Pa×s	339.06	Calculated Property
η	0.0026136	Pa×s	366.06	Calculated Property
η	0.0013782	Pa×s	393.06	Calculated Property
η	0.0007891	Pa×s	420.05	Calculated Property
η	0.0004833	Pa×s	447.05	Calculated Property
η	0.0003130	Pa×s	474.05	Calculated Property
η	0.0002124	Pa×s	501.05	Calculated Property
η	0.0001500	Pa×s	528.05	Calculated Property
η	0.0001095	Pa×s	555.04	Calculated Property
η	0.0000824	Pa×s	582.04	Calculated Property

Similar Compounds

Find more compounds similar to (S)-4-(1-Hydroxyallyl)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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