Chemical Properties of Phenol, 2-(1,1-dimethylethyl)- (CAS 88-18-6)

InChI

InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3

InChI Key

WJQOZHYUIDYNHM-UHFFFAOYSA-N

Formula

C10H14O

SMILES

CC(C)(C)c1ccccc1O

Molecular Weight¹

150.22

CAS

88-18-6

Other Names

• 2-(1,1-Dimethylethyl)-phenol
• 2-(1,1-dimethylethyl)phenol
• 2-t-Butylphenol
• 2-tert-Butylphenol
• 2-tert-butyl-1-hydroxybenzene
• Phenol, 2-tert-butyl-
• Phenol, o-tert-butyl-
• o-tert-Butylphenol

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_liquid : Liquid phase 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).
• 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_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boil : Boiling point at given 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
ΔcH°liquid	-5660.10	kJ/mol	NIST
ΔfG°	-6.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-199.10	kJ/mol	NIST
ΔfH°liquid	-280.00	kJ/mol	NIST
ΔfusH°	14.07	kJ/mol	Joback Calculated Property
ΔvapH°	[63.20; 80.90]	kJ/mol
ΔvapH°	63.20 ± 0.20	kJ/mol	NIST
ΔvapH°	77.03	kJ/mol	NIST
ΔvapH°	80.90	kJ/mol	NIST
IE	[8.10; 8.40]	eV
IE	8.10 ± 0.02	eV	NIST
IE	8.40	eV	NIST
log10WS	-2.33		Crippen Calculated Property
logPoct/wat	2.690		Crippen Calculated Property
McVol	133.870	ml/mol	McGowan Calculated Property
Pc	3547.31	kPa	Joback Calculated Property
Inp	[1247.00; 1274.90]
Inp	1250.00		NIST
Inp	1249.00		NIST
Inp	1273.20		NIST
Inp	1273.50		NIST
Inp	1274.90		NIST
Inp	1247.00		NIST
Inp	1249.00		NIST
Inp	1250.00		NIST
I	[2161.00; 2161.00]
I	2161.00		NIST
I	2161.00		NIST
Tboil	[497.06; 497.20]	K
Tboil	497.20	K	NIST
Tboil	497.06 ± 0.01	K	NIST
Tc	765.16	K	Joback Calculated Property
Tfus	267.53 ± 0.05	K	NIST
Vc	0.443	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[314.96; 388.58]	J/mol×K	[532.27; 765.16]
T(K) Ideal gas heat capacity (J/mol×K) 320 340 360 380 600 700
Cp,gas	314.96	J/mol×K	532.27	Joback Calculated Property
Cp,gas	329.85	J/mol×K	571.08	Joback Calculated Property
Cp,gas	343.53	J/mol×K	609.90	Joback Calculated Property
Cp,gas	356.13	J/mol×K	648.71	Joback Calculated Property
Cp,gas	367.75	J/mol×K	687.53	Joback Calculated Property
Cp,gas	378.53	J/mol×K	726.34	Joback Calculated Property
Cp,gas	388.58	J/mol×K	765.16	Joback Calculated Property
η	[0.0000583; 0.0038345]	Pa×s	[343.02; 532.27]
T(K) Dynamic viscosity (Pa×s) 0 5.00e-4 1.00e-3 1.50e-3 2.00e-3 2.50e-3 3.00e-3 3.50e-3 4.00e-3 350 400 450 500
η	0.0038345	Pa×s	343.02	Joback Calculated Property
η	0.0014227	Pa×s	374.56	Joback Calculated Property
η	0.0006157	Pa×s	406.10	Joback Calculated Property
η	0.0003007	Pa×s	437.64	Joback Calculated Property
η	0.0001617	Pa×s	469.19	Joback Calculated Property
η	0.0000940	Pa×s	500.73	Joback Calculated Property
η	0.0000583	Pa×s	532.27	Joback Calculated Property
ΔvapH	[47.00; 74.10]	kJ/mol	[309.00; 438.00]
T(K) Enthalpy of vaporization at a given temperature (kJ/mol) 45 50 55 60 65 70 75 350 400
ΔvapH	62.60 ± 0.20	kJ/mol	309.00	NIST
ΔvapH	47.00	kJ/mol	418.50	NIST
ΔvapH	55.60	kJ/mol	418.50	NIST
ΔvapH	53.90	kJ/mol	418.50	NIST
ΔvapH	51.00	kJ/mol	418.50	NIST
ΔvapH	54.90	kJ/mol	425.50	NIST
ΔvapH	52.90	kJ/mol	437.00	NIST
ΔvapH	74.10	kJ/mol	438.00	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboil	[418.50; 479.20]	K	[9.90; 64.61]
P(kPa) Boiling point at given pressure (K) 420 430 440 450 460 470 480 20 40 60
Tboil	418.50	K	9.90	Applica...
Tboil	438.60	K	19.82	Applica...
Tboil	451.70	K	29.75	Applica...
Tboil	469.40	K	49.63	Applica...
Tboil	479.20	K	64.61	Applica...

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[377.78; 525.83]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.54375e+01
Coefficient B			-4.52080e+03
Coefficient C			-7.93800e+01
Temperature range, min.			377.78
Temperature range, max.			525.83
T(K) Vapor pressure (kPa) 0 50 100 150 200 400 450 500
Pvap	1.33	kPa	377.78	Calculated Property
Pvap	2.94	kPa	394.23	Calculated Property
Pvap	6.00	kPa	410.68	Calculated Property
Pvap	11.44	kPa	427.13	Calculated Property
Pvap	20.59	kPa	443.58	Calculated Property
Pvap	35.20	kPa	460.03	Calculated Property
Pvap	57.57	kPa	476.48	Calculated Property
Pvap	90.54	kPa	492.93	Calculated Property
Pvap	137.56	kPa	509.38	Calculated Property
Pvap	202.64	kPa	525.83	Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Application of a DSC based vapor pressure method for examining the extent of ideality in associating binary mixtures with narrow boiling range oil cuts as a mixture component
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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