Chemical Properties of Benzenemethanol, «alpha»,«alpha»-dimethyl-, acetate (CAS 3425-72-7)

InChI

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

InChI Key

XPMMKIYJJWQFOR-UHFFFAOYSA-N

Formula

C11H14O2

SMILES

CC(=O)OC(C)(C)c1ccccc1

Molecular Weight¹

178.23

CAS

3425-72-7

Other Names

• Acetic acid, 2-phenyl-2-propyl ester
• 1-methyl-1-phenylethyl acetate
• 2-Propanol, 2-phenyl, acetate

• ω : Acentric Factor.
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4372		Relay (1.0) Calculated Property
ΔfH°gas	-357.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.24	kJ/mol	Joback Calculated Property
ΔvapH°	65.85	kJ/mol	Relay (1.0) Calculated Property
IE	8.78	eV	Relay (1.0) Calculated Property
log10WS	-2.35		Relay (1.0) Calculated Property
logPoct/wat	2.485		Crippen Calculated Property
McVol	149.530	ml/mol	McGowan Calculated Property
Pc	2715.50	kPa	Joback Calculated Property
Inp	[1302.00; 1302.00]
Inp	1302.00		NIST
Inp	1302.00		NIST
Ip	[1755.00; 1755.00]
Ip	1755.00		NIST
Ip	1755.00		NIST
Tboil	481.22	K	Relay (1.0) Calculated Property
Tc	709.12	K	Relay (1.0) Calculated Property
Tfus	253.69	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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	[196.45; 477.88]	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			-4.00800e+01
Coefficient B			1.04096e+00
Coefficient C			-6.83000e-04
Coefficient D			1.60000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.45	J/mol×K	273.00	Calculated Property
Cp,gas	249.79	J/mol×K	353.78	Calculated Property
Cp,gas	296.43	J/mol×K	434.56	Calculated Property
Cp,gas	336.88	J/mol×K	515.33	Calculated Property
Cp,gas	371.64	J/mol×K	596.11	Calculated Property
Cp,gas	401.22	J/mol×K	676.89	Calculated Property
Cp,gas	426.13	J/mol×K	757.67	Calculated Property
Cp,gas	446.87	J/mol×K	838.44	Calculated Property
Cp,gas	463.95	J/mol×K	919.22	Calculated Property
Cp,gas	477.88	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0046160; 0.0001806]	Pa×s	[284.90; 527.05]	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			-1.24329e+01
Coefficient B			2.00988e+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.			284.90
Temperature range, max.			527.05
η	0.0046160	Pa×s	284.90	Calculated Property
η	0.0025113	Pa×s	311.81	Calculated Property
η	0.0015049	Pa×s	338.71	Calculated Property
η	0.0009725	Pa×s	365.62	Calculated Property
η	0.0006672	Pa×s	392.52	Calculated Property
η	0.0004804	Pa×s	419.43	Calculated Property
η	0.0003599	Pa×s	446.33	Calculated Property
η	0.0002786	Pa×s	473.24	Calculated Property
η	0.0002217	Pa×s	500.14	Calculated Property
η	0.0001806	Pa×s	527.05	Calculated Property

Similar Compounds

Find more compounds similar to Benzenemethanol, «alpha»,«alpha»-dimethyl-, acetate.

Sources

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

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