Chemical Properties of Ethanone, 1-[4-(1-hydroxy-1-methylethyl)phenyl]- (CAS 54549-72-3)

InChI

InChI=1S/C11H14O2/c1-8(12)9-4-6-10(7-5-9)11(2,3)13/h4-7,13H,1-3H3

InChI Key

KWWWFTBWCKTBQI-UHFFFAOYSA-N

Formula

C11H14O2

SMILES

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

Molecular Weight¹

178.23

CAS

54549-72-3

Other Names

• 1-[4-(1-Hydroxy-1-methylethyl)phenyl]ethanone

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6856		Relay (1.0) Calculated Property
ΔfG°	-118.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-367.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.17	kJ/mol	Joback Calculated Property
ΔvapH°	88.40	kJ/mol	Relay (1.0) Calculated Property
IE	9.19	eV	Relay (1.0) Calculated Property
log10WS	-1.98		Relay (1.0) Calculated Property
logPoct/wat	2.117		Crippen Calculated Property
McVol	149.530	ml/mol	McGowan Calculated Property
Pc	3142.03	kPa	Joback Calculated Property
Inp	[1432.00; 1432.00]
Inp	1432.00		NIST
Inp	1432.00		NIST
Tboil	537.46	K	Relay (1.0) Calculated Property
Tc	776.68	K	Relay (1.0) Calculated Property
Tfus	357.04	K	Relay (1.0) Calculated Property
Vc	0.554	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[196.09; 474.42]	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			-3.85400e+01
Coefficient B			1.04226e+00
Coefficient C			-7.22260e-04
Coefficient D			1.92960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.09	J/mol×K	273.00	Calculated Property
Cp,gas	248.34	J/mol×K	353.78	Calculated Property
Cp,gas	293.82	J/mol×K	434.56	Calculated Property
Cp,gas	333.17	J/mol×K	515.33	Calculated Property
Cp,gas	366.98	J/mol×K	596.11	Calculated Property
Cp,gas	395.87	J/mol×K	676.89	Calculated Property
Cp,gas	420.45	J/mol×K	757.67	Calculated Property
Cp,gas	441.33	J/mol×K	838.44	Calculated Property
Cp,gas	459.12	J/mol×K	919.22	Calculated Property
Cp,gas	474.42	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0037049; 0.0000996]	Pa×s	[365.84; 584.66]	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			-1.52599e+01
Coefficient B			3.53468e+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.			365.84
Temperature range, max.			584.66
η	0.0037049	Pa×s	365.84	Calculated Property
η	0.0020290	Pa×s	390.15	Calculated Property
η	0.0011925	Pa×s	414.47	Calculated Property
η	0.0007434	Pa×s	438.78	Calculated Property
η	0.0004870	Pa×s	463.09	Calculated Property
η	0.0003328	Pa×s	487.41	Calculated Property
η	0.0002358	Pa×s	511.72	Calculated Property
η	0.0001724	Pa×s	536.03	Calculated Property
η	0.0001295	Pa×s	560.35	Calculated Property
η	0.0000996	Pa×s	584.66	Calculated Property

Similar Compounds

Find more compounds similar to Ethanone, 1-[4-(1-hydroxy-1-methylethyl)phenyl]-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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