Chemical Properties of 2-t-Butylphenol (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-tert-Butylphenol
• 2-tert-butyl-1-hydroxybenzene
• Phenol, 2-(1,1-dimethylethyl)-
• Phenol, 2-tert-butyl-
• Phenol, o-tert-butyl-
• o-tert-butylphenol

• ω : Acentric Factor.
• 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_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boil(P) : 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
ω	0.5006		Relay (1.0) Calculated Property
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	-2.45		Relay (1.0) 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
Ip	[2161.00; 2161.00]
Ip	2161.00		NIST
Ip	2161.00		NIST
Tboil	[497.06; 497.20]	K
Tboil	497.20	K	NIST
Tboil	497.06 ± 0.01	K	NIST
Tc	717.04	K	Relay (1.0) Calculated Property
Tfus	[266.25; 267.53]	K
Tfus	266.25	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	267.53 ± 0.05	K	NIST
Vc	0.457	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[47.00; 74.10]	kJ/mol	[309.00; 438.00]
ΔvapH	62.60 ± 0.20	kJ/mol	309.00	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	47.00	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(P)	[418.50; 479.20]	K	[9.90; 64.61]
Tboil(P)	418.50	K	9.90	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
Tboil(P)	438.60	K	19.82	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
Tboil(P)	451.70	K	29.75	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
Tboil(P)	469.40	K	49.63	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
Tboil(P)	479.20	K	64.61	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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[175.79; 440.60]	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			-7.35000e+01
Coefficient B			1.15536e+00
Coefficient C			-9.79560e-04
Coefficient D			3.38300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.79	J/mol×K	273.00	Calculated Property
Cp,gas	227.62	J/mol×K	353.78	Calculated Property
Cp,gas	271.35	J/mol×K	434.56	Calculated Property
Cp,gas	308.05	J/mol×K	515.33	Calculated Property
Cp,gas	338.80	J/mol×K	596.11	Calculated Property
Cp,gas	364.66	J/mol×K	676.89	Calculated Property
Cp,gas	386.69	J/mol×K	757.67	Calculated Property
Cp,gas	405.99	J/mol×K	838.44	Calculated Property
Cp,gas	423.60	J/mol×K	919.22	Calculated Property
Cp,gas	440.60	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.1102350; 0.0000554]	Pa×s	[266.89; 535.81]	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			-1.73379e+01
Coefficient B			4.03878e+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.			266.89
Temperature range, max.			535.81
η	0.1102350	Pa×s	266.89	Calculated Property
η	0.0240221	Pa×s	296.77	Calculated Property
η	0.0069177	Pa×s	326.65	Calculated Property
η	0.0024543	Pa×s	356.53	Calculated Property
η	0.0010221	Pa×s	386.41	Calculated Property
η	0.0004827	Pa×s	416.29	Calculated Property
η	0.0002521	Pa×s	446.17	Calculated Property
η	0.0001428	Pa×s	476.05	Calculated Property
η	0.0000865	Pa×s	505.93	Calculated Property
η	0.0000554	Pa×s	535.81	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[377.78; 525.83]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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
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
Pvap	[0.13; 101.33]	kPa	[328.26; 497.23]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49153e+01
Coefficient B			-4.44070e+03
Coefficient C			-6.59660e+01
Reference			McDonald, Shrader, et al., 1959, 2
Temperature range, min.			328.26
Temperature range, max.			497.23
Pvap	0.13	kPa	328.26	Calculated Property
Pvap	0.41	kPa	347.03	Calculated Property
Pvap	1.11	kPa	365.81	Calculated Property
Pvap	2.66	kPa	384.58	Calculated Property
Pvap	5.77	kPa	403.36	Calculated Property
Pvap	11.56	kPa	422.13	Calculated Property
Pvap	21.58	kPa	440.91	Calculated Property
Pvap	37.95	kPa	459.68	Calculated Property
Pvap	63.42	kPa	478.46	Calculated Property
Pvap	101.33	kPa	497.23	Calculated Property
Pvap	[0.13; 101.33]	kPa	[328.26; 497.23]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49153e+01
Coefficient B			-4.44070e+03
Coefficient C			-6.59660e+01
Reference			McDonald, Shrader, et al., 1959
Temperature range, min.			328.26
Temperature range, max.			497.23
Pvap	0.13	kPa	328.26	Calculated Property
Pvap	0.41	kPa	347.03	Calculated Property
Pvap	1.11	kPa	365.81	Calculated Property
Pvap	2.66	kPa	384.58	Calculated Property
Pvap	5.77	kPa	403.36	Calculated Property
Pvap	11.56	kPa	422.13	Calculated Property
Pvap	21.58	kPa	440.91	Calculated Property
Pvap	37.95	kPa	459.68	Calculated Property
Pvap	63.42	kPa	478.46	Calculated Property
Pvap	101.33	kPa	497.23	Calculated Property

Similar Compounds

Find more compounds similar to 2-t-Butylphenol.

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
• 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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