Chemical Properties of Phenol, 2-(1,1-dimethylethyl)-6-methyl- (CAS 2219-82-1)

InChI

InChI=1S/C11H16O/c1-8-6-5-7-9(10(8)12)11(2,3)4/h5-7,12H,1-4H3

InChI Key

BKZXZGWHTRCFPX-UHFFFAOYSA-N

Formula

C11H16O

SMILES

Cc1cccc(C(C)(C)C)c1O

Molecular Weight¹

164.24

CAS

2219-82-1

Other Names

• 2-Methyl-6-tert-butylphenol
• 2-tert-Butyl-6-Methylphenol
• 6-tert-Butyl-2-Methylphenol
• 6-tert-Butyl-o-Cresol
• Phenol, 2-tert-butyl-6-methyl-
• o-Cresol, 6-tert-butyl-
• o-tert-Butyl-o-cresol

• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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
ΔfH°gas	-218.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.27	kJ/mol	Joback Calculated Property
ΔvapH°	63.80 ± 0.50	kJ/mol	NIST
IE	7.99	eV	Relay (1.0) Calculated Property
log10WS	-2.86		Relay (1.0) Calculated Property
logPoct/wat	2.998		Crippen Calculated Property
McVol	147.960	ml/mol	McGowan Calculated Property
Inp	[1277.70; 1313.50]
Inp	Outlier 1277.70		NIST
Inp	1313.50		NIST
Inp	1305.30		NIST
Inp	1308.00		NIST
Inp	1311.70		NIST
Inp	1313.50		NIST
I	1910.00		NIST
Tboil	503.20	K	NIST
Tc	726.74	K	Relay (1.0) Calculated Property
Tfus	297.12	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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
ΔfusH	17.32	kJ/mol	302.50	NIST
ΔvapH	[55.20; 62.20]	kJ/mol	[325.50; 440.00]
ΔvapH	62.20 ± 0.50	kJ/mol	325.50	NIST
ΔvapH	55.20	kJ/mol	440.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[199.56; 489.15]	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			-6.01100e+01
Coefficient B			1.19088e+00
Coefficient C			-9.66920e-04
Coefficient D			3.25300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	199.56	J/mol×K	273.00	Calculated Property
Cp,gas	254.58	J/mol×K	353.78	Calculated Property
Cp,gas	301.50	J/mol×K	434.56	Calculated Property
Cp,gas	341.33	J/mol×K	515.33	Calculated Property
Cp,gas	375.10	J/mol×K	596.11	Calculated Property
Cp,gas	403.85	J/mol×K	676.89	Calculated Property
Cp,gas	428.60	J/mol×K	757.67	Calculated Property
Cp,gas	450.38	J/mol×K	838.44	Calculated Property
Cp,gas	470.22	J/mol×K	919.22	Calculated Property
Cp,gas	489.15	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0019771; 0.0000467]	Pa×s	[366.81; 552.99]	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			-1.73536e+01
Coefficient B			4.08168e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			366.81
Temperature range, max.			552.99
η	0.0019771	Pa×s	366.81	Calculated Property
η	0.0010915	Pa×s	387.50	Calculated Property
η	0.0006400	Pa×s	408.18	Calculated Property
η	0.0003951	Pa×s	428.87	Calculated Property
η	0.0002550	Pa×s	449.56	Calculated Property
η	0.0001710	Pa×s	470.24	Calculated Property
η	0.0001186	Pa×s	490.93	Calculated Property
η	0.0000848	Pa×s	511.62	Calculated Property
η	0.0000622	Pa×s	532.31	Calculated Property
η	0.0000467	Pa×s	552.99	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[382.52; 557.27]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39789e+01
Coefficient B			-4.12786e+03
Coefficient C			-8.10260e+01
Temperature range, min.			382.52
Temperature range, max.			557.27
Pvap	1.33	kPa	382.52	Calculated Property
Pvap	3.05	kPa	401.94	Calculated Property
Pvap	6.36	kPa	421.35	Calculated Property
Pvap	12.24	kPa	440.77	Calculated Property
Pvap	22.02	kPa	460.19	Calculated Property
Pvap	37.43	kPa	479.60	Calculated Property
Pvap	60.55	kPa	499.02	Calculated Property
Pvap	93.87	kPa	518.44	Calculated Property
Pvap	140.19	kPa	537.85	Calculated Property
Pvap	202.63	kPa	557.27	Calculated Property

Similar Compounds

Find more compounds similar to Phenol, 2-(1,1-dimethylethyl)-6-methyl-.

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
• The Yaws Handbook of Vapor Pressure

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