Chemical Properties of Phenol, 4-(1,1-dimethylpropyl)- (CAS 80-46-6)

InChI

InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3

InChI Key

NRZWYNLTFLDQQX-UHFFFAOYSA-N

Formula

C11H16O

SMILES

CCC(C)(C)c1ccc(O)cc1

Molecular Weight¹

164.24

CAS

80-46-6

Other Names

• 1-Hydroxy-4-(1,1-dimethylpropyl)benzene
• 1-Hydroxy-4-(2-methyl-2-butyl)benzene
• 2-Methyl-2-p-hydroxyphenylbutane
• 4-(1,1-Dimethylpropyl)-1-phenol
• 4-(1,1-Dimethylpropyl)Phenol
• 4-t-Amylphenol
• 4-tert-Amylphenol
• 4-tert-Pentylphenol
• Amilfenol
• Amilphenol
• Amyl phenol 4T
• NSC 403672
• Nipacide PTAP
• P-(ALPHA,ALPHA-DIMETHYLPROPYL)PHENOL
• PTAP
• Para-tertiary amylphenol
• Pentaphen
• Pentaphen 67
• Phenol, p-tert-pentyl-
• Ucar amyl phenol 4T
• p-(1,1-Dimethyl propyl) phenol
• p-(«alpha»,«alpha»-Dimethylpropyl)phenol
• p-t-Amyl phenol
• p-t-Pentylphenol
• p-tert-Amylphenol
• p-tert-Pentylphenol

• 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_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_vap : Vapor pressure (kPa).
• I_np : Non-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	-214.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.66	kJ/mol	Joback Calculated Property
ΔsubH°	88.30 ± 0.50	kJ/mol	NIST
ΔvapH°	65.30 ± 0.20	kJ/mol	NIST
IE	8.02	eV	Relay (1.0) Calculated Property
log10WS	-2.92		Relay (1.0) Calculated Property
logPoct/wat	3.080		Crippen Calculated Property
McVol	147.960	ml/mol	McGowan Calculated Property
Inp	[1393.00; 1433.00]
Inp	1393.00		NIST
Inp	1433.00		NIST
Inp	1397.20		NIST
Inp	1400.10		NIST
Inp	1404.40		NIST
Inp	1417.00		NIST
Inp	1417.00		NIST
Inp	1393.00		NIST
Tboil	[528.20; 535.65]	K
Tboil	528.20	K	NIST
Tboil	535.65 ± 4.00	K	NIST
Tc	749.28	K	Relay (1.0) Calculated Property
Tfus	[366.15; 368.00]	K
Tfus	368.00 ± 3.00	K	NIST
Tfus	366.15 ± 2.00	K	NIST

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
ΔsubH	87.40 ± 0.50	kJ/mol	313.00	NIST
ΔvapH	[58.20; 64.20]	kJ/mol	[315.00; 466.50]
ΔvapH	64.20 ± 0.20	kJ/mol	315.00	NIST
ΔvapH	58.20	kJ/mol	466.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[197.00; 492.19]	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			-7.44090e+01
Coefficient B			1.25036e+00
Coefficient C			-1.03396e-03
Coefficient D			3.50200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	197.00	J/mol×K	273.00	Calculated Property
Cp,gas	254.04	J/mol×K	353.78	Calculated Property
Cp,gas	302.43	J/mol×K	434.56	Calculated Property
Cp,gas	343.28	J/mol×K	515.33	Calculated Property
Cp,gas	377.71	J/mol×K	596.11	Calculated Property
Cp,gas	406.82	J/mol×K	676.89	Calculated Property
Cp,gas	431.71	J/mol×K	757.67	Calculated Property
Cp,gas	453.50	J/mol×K	838.44	Calculated Property
Cp,gas	473.29	J/mol×K	919.22	Calculated Property
Cp,gas	492.19	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0020529; 0.0000494]	Pa×s	[367.07; 548.74]	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			-1.74476e+01
Coefficient B			4.13294e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			367.07
Temperature range, max.			548.74
η	0.0020529	Pa×s	367.07	Calculated Property
η	0.0011416	Pa×s	387.26	Calculated Property
η	0.0006728	Pa×s	407.44	Calculated Property
η	0.0004168	Pa×s	427.63	Calculated Property
η	0.0002696	Pa×s	447.81	Calculated Property
η	0.0001811	Pa×s	468.00	Calculated Property
η	0.0001257	Pa×s	488.18	Calculated Property
η	0.0000898	Pa×s	508.37	Calculated Property
η	0.0000658	Pa×s	528.55	Calculated Property
η	0.0000494	Pa×s	548.74	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[408.52; 556.24]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.61421e+01
Coefficient B			-5.04901e+03
Coefficient C			-9.00610e+01
Temperature range, min.			408.52
Temperature range, max.			556.24
Pvap	1.33	kPa	408.52	Calculated Property
Pvap	2.90	kPa	424.93	Calculated Property
Pvap	5.87	kPa	441.35	Calculated Property
Pvap	11.14	kPa	457.76	Calculated Property
Pvap	20.03	kPa	474.17	Calculated Property
Pvap	34.33	kPa	490.59	Calculated Property
Pvap	56.39	kPa	507.00	Calculated Property
Pvap	89.21	kPa	523.41	Calculated Property
Pvap	136.48	kPa	539.83	Calculated Property
Pvap	202.64	kPa	556.24	Calculated Property
Pvap	[0.20; 3004.84]	kPa	[366.00; 751.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			1.16689e+02
Coefficient B			-1.25669e+04
Coefficient C			-1.43529e+01
Coefficient D			5.47644e-06
Coefficient E			0.00000e+00
Temperature range, min.			366.00
Temperature range, max.			751.00
Pvap	0.20	kPa	366.00	Calculated Property
Pvap	1.74	kPa	408.78	Calculated Property
Pvap	9.40	kPa	451.56	Calculated Property
Pvap	35.57	kPa	494.33	Calculated Property
Pvap	104.23	kPa	537.11	Calculated Property
Pvap	253.25	kPa	579.89	Calculated Property
Pvap	535.59	kPa	622.67	Calculated Property
Pvap	1021.36	kPa	665.44	Calculated Property
Pvap	1802.91	kPa	708.22	Calculated Property
Pvap	3004.84	kPa	751.00	Calculated Property
Pvap	[0.67; 99.66]	kPa	[383.00; 539.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.56297e+01
Coefficient B			-5.51216e+03
Coefficient C			-3.91630e+01
Reference			Stull, 1947
Temperature range, min.			383.00
Temperature range, max.			539.00
Pvap	0.67	kPa	383.00	Calculated Property
Pvap	1.44	kPa	400.33	Calculated Property
Pvap	2.91	kPa	417.67	Calculated Property
Pvap	5.50	kPa	435.00	Calculated Property
Pvap	9.86	kPa	452.33	Calculated Property
Pvap	16.87	kPa	469.67	Calculated Property
Pvap	27.70	kPa	487.00	Calculated Property
Pvap	43.81	kPa	504.33	Calculated Property
Pvap	67.06	kPa	521.67	Calculated Property
Pvap	99.66	kPa	539.00	Calculated Property

Similar Compounds

Find more compounds similar to Phenol, 4-(1,1-dimethylpropyl)-.

Sources

• KDB Vapor Pressure Data
• 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
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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