Chemical Properties of Phenol, 2,4,6-tri-tert-butyl- (CAS 732-26-3)

InChI

InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3

InChI Key

PFEFOYRSMXVNEL-UHFFFAOYSA-N

Formula

C18H30O

SMILES

CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1

Molecular Weight¹

262.43

CAS

732-26-3

Other Names

• 2,4,6-Tri-t-butylphenol
• 2,4,6-Tri-tert-butyl-1-hydroxybenzene
• 2,4,6-Tri-tert-butylhydroxybenzene
• 2,4,6-Tri-tert-butylphenol
• 2,4,6-Tris(1,1-dimethylethyl)phenol
• 2,4,6-Tris(tert-butyl)phenol
• Alkofen B
• NSC 14459
• P 23
• Phenol, 2,4,6-tris(1,1-dimethylethyl)-
• TM 02
• Voidox

• Δ_cH°_solid : Standard solid 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°_solid : Solid phase 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation 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_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (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°solid	-10870.00	kJ/mol	NIST
ΔfG°	47.73	kJ/mol	Joback Calculated Property
ΔfH°gas	-369.80	kJ/mol	NIST
ΔfH°solid	-498.00	kJ/mol	NIST
ΔfusH°	19.18	kJ/mol	Joback Calculated Property
ΔsubH°	[84.20; 128.20]	kJ/mol
ΔsubH°	87.50 ± 0.40	kJ/mol	NIST
ΔsubH°	128.10	kJ/mol	NIST
ΔsubH°	128.20	kJ/mol	NIST
ΔsubH°	85.60 ± 0.42	kJ/mol	NIST
ΔsubH°	84.20 ± 0.50	kJ/mol	NIST
ΔvapH°	68.39	kJ/mol	Joback Calculated Property
IE	[7.50; 7.82]	eV
IE	7.50	eV	NIST
IE	7.82	eV	NIST
log10WS	-4.96		Crippen Calculated Property
logPoct/wat	5.285		Crippen Calculated Property
McVol	246.590	ml/mol	McGowan Calculated Property
Pc	1681.03	kPa	Joback Calculated Property
Tboil	551.20	K	NIST
Tc	945.54	K	Joback Calculated Property
Tfus	[402.80; 405.70]	K
Tfus	402.80 ± 1.00	K	NIST
Tfus	405.70 ± 0.20	K	NIST
Tfus	404.00 ± 2.50	K	NIST
Vc	0.869	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[727.73; 829.17]	J/mol×K	[718.81; 945.54]
T(K) Ideal gas heat capacity (J/mol×K) 720 740 760 780 800 820 800 900
Cp,gas	727.73	J/mol×K	718.81	Joback Calculated Property
Cp,gas	747.11	J/mol×K	756.60	Joback Calculated Property
Cp,gas	765.28	J/mol×K	794.39	Joback Calculated Property
Cp,gas	782.40	J/mol×K	832.18	Joback Calculated Property
Cp,gas	798.64	J/mol×K	869.96	Joback Calculated Property
Cp,gas	814.17	J/mol×K	907.75	Joback Calculated Property
Cp,gas	829.17	J/mol×K	945.54	Joback Calculated Property
η	[0.0000058; 0.0003079]	Pa×s	[463.06; 718.81]
T(K) Dynamic viscosity (Pa×s) 0 5.00e-5 1.00e-4 1.50e-4 2.00e-4 2.50e-4 3.00e-4 500 600 700
η	0.0003079	Pa×s	463.06	Joback Calculated Property
η	0.0001201	Pa×s	505.69	Joback Calculated Property
η	0.0000543	Pa×s	548.31	Joback Calculated Property
η	0.0000275	Pa×s	590.93	Joback Calculated Property
η	0.0000153	Pa×s	633.56	Joback Calculated Property
η	0.0000091	Pa×s	676.18	Joback Calculated Property
η	0.0000058	Pa×s	718.81	Joback Calculated Property
ΔfusH	[19.46; 19.46]	kJ/mol	[405.20; 405.20]
ΔfusH	19.46	kJ/mol	405.20	NIST
ΔfusH	19.46	kJ/mol	405.20	NIST
ΔsubH	[83.90; 85.60]	kJ/mol	[302.50; 317.00]
ΔsubH	83.90	kJ/mol	302.50	NIST
ΔsubH	85.60 ± 0.40	kJ/mol	317.00	NIST
ΔvapH	63.20	kJ/mol	483.00	NIST
ΔfusS	21.66	J/mol×K	405.20	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.35; 202.51]	kPa	[421.15; 637.15]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.28968e+01
Coefficient B			-4.11754e+03
Coefficient C			-9.43700e+01
Temperature range, min.			421.15
Temperature range, max.			637.15
T(K) Vapor pressure (kPa) 0 50 100 150 200 450 500 550 600
Pvap	1.35	kPa	421.15	Calculated Property
Pvap	3.19	kPa	445.15	Calculated Property
Pvap	6.75	kPa	469.15	Calculated Property
Pvap	13.08	kPa	493.15	Calculated Property
Pvap	23.51	kPa	517.15	Calculated Property
Pvap	39.68	kPa	541.15	Calculated Property
Pvap	63.47	kPa	565.15	Calculated Property
Pvap	97.01	kPa	589.15	Calculated Property
Pvap	142.57	kPa	613.15	Calculated Property
Pvap	202.51	kPa	637.15	Calculated Property

Similar Compounds

Find more compounds similar to Phenol, 2,4,6-tri-tert-butyl-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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