Chemical Properties of Benzenepropanol, .alpha.,.alpha.-dimethyl-

InChI

InChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3

InChI Key

YXVSKJDFNJFXAJ-UHFFFAOYSA-N

Formula

C11H16O

SMILES

CC(C)(O)CCc1ccccc1

Molecular Weight¹

164.25

Other Names

• 1,1-Dimethyl-3-phenyl-1-propanol
• 1,1-Dimethyl-3-phenylpropanol
• 1,1-Dimethyl-3-phenylpropyl alcohol
• 1-Phenyl-3-methylbutan-3-ol
• 1-Propanol, 1,1-dimethyl-3-phenyl-
• 2-(2-Phenylethyl)-2-propanol
• 2-Butanol, 2-methyl-4-phenyl-
• 2-Methyl-4-phenyl-2-butanol
• 2-Phenethyl-2-propanol
• 2-methyl-4-phenylbutan-2-ol
• Benzyl-t-butanol
• Benzyl-tert-butanol
• Dimethylphenethylcarbinol
• Dimethylphenylethylcarbinol
• NSC 62145
• Phenylethyl dimethyl carbinol
• «alpha»,«alpha»-Dimethyl-«gamma»-phenylpropyl alcohol

• 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.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.6461		Relay (1.0) Calculated Property
ΔfG°	20.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-207.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.96	kJ/mol	Joback Calculated Property
ΔvapH°	78.78	kJ/mol	Relay (1.0) Calculated Property
IE	8.91	eV	Relay (1.0) Calculated Property
log10WS	-1.70		Relay (1.0) Calculated Property
logPoct/wat	2.390		Crippen Calculated Property
McVol	147.960	ml/mol	McGowan Calculated Property
Pc	2979.54	kPa	Joback Calculated Property
Inp	[1270.50; 1282.00]
Inp	1270.50		NIST
Inp	1282.00		NIST
Inp	1282.00		NIST
Ip	[1916.00; 1916.00]
Ip	1916.00		NIST
Ip	1916.00		NIST
Tboil	516.42	K	Relay (1.0) Calculated Property
Tc	725.05	K	Relay (1.0) Calculated Property
Tfus	301.40	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.543	m3/kmol	Relay (1.0) Calculated Property

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[192.62; 488.44]	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			-6.01980e+01
Coefficient B			1.12974e+00
Coefficient C			-8.08000e-04
Coefficient D			2.26900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	192.62	J/mol×K	273.00	Calculated Property
Cp,gas	248.40	J/mol×K	353.78	Calculated Property
Cp,gas	296.77	J/mol×K	434.56	Calculated Property
Cp,gas	338.47	J/mol×K	515.33	Calculated Property
Cp,gas	374.19	J/mol×K	596.11	Calculated Property
Cp,gas	404.67	J/mol×K	676.89	Calculated Property
Cp,gas	430.62	J/mol×K	757.67	Calculated Property
Cp,gas	452.75	J/mol×K	838.44	Calculated Property
Cp,gas	471.79	J/mol×K	919.22	Calculated Property
Cp,gas	488.44	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0149382; 0.0001148]	Pa×s	[301.40; 537.59]	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			-1.52846e+01
Coefficient B			3.33975e+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.			301.40
Temperature range, max.			537.59
η	0.0149382	Pa×s	301.40	Calculated Property
η	0.0061496	Pa×s	327.64	Calculated Property
η	0.0028878	Pa×s	353.89	Calculated Property
η	0.0015053	Pa×s	380.13	Calculated Property
η	0.0008535	Pa×s	406.37	Calculated Property
η	0.0005184	Pa×s	432.61	Calculated Property
η	0.0003334	Pa×s	458.86	Calculated Property
η	0.0002249	Pa×s	485.10	Calculated Property
η	0.0001579	Pa×s	511.34	Calculated Property
η	0.0001148	Pa×s	537.59	Calculated Property

Similar Compounds

Find more compounds similar to Benzenepropanol, .alpha.,.alpha.-dimethyl-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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