Chemical Properties of Phenol, 4-(1-methylpropyl)- (CAS 99-71-8)

InChI

InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3

InChI Key

ZUTYZAFDFLLILI-UHFFFAOYSA-N

Formula

C10H14O

SMILES

CCC(C)c1ccc(O)cc1

Molecular Weight¹

150.22

CAS

99-71-8

Other Names

• 1-Hydroxy-4-sec-butylbenzene
• 4-(1-Methylpropyl)phenol
• 4-(2-Butyl)phenol
• 4-sec-Butylphenol
• Phenol, p-sec-butyl-
• p-(1-Methylpropyl)phenol
• p-sec-Butylphenol

• ω : Acentric Factor.
• 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_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_boilr : Boiling point at reduced pressure (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
ω	0.5439		Relay (1.0) Calculated Property
ΔfH°gas	-190.30	kJ/mol	NIST
ΔfH°liquid	-256.40	kJ/mol	NIST
ΔfusH°	17.96	kJ/mol	Joback Calculated Property
ΔvapH°	66.10	kJ/mol	NIST
IE	8.13	eV	Relay (1.0) Calculated Property
log10WS	-2.46		Relay (1.0) Calculated Property
logPoct/wat	2.906		Crippen Calculated Property
McVol	133.870	ml/mol	McGowan Calculated Property
Pc	3501.28	kPa	Joback Calculated Property
Inp	[1265.00; 1317.90]
Inp	1293.00		NIST
Inp	1265.00		NIST
Inp	1279.00		NIST
Inp	1313.70		NIST
Inp	1315.30		NIST
Inp	1317.90		NIST
Inp	1285.00		NIST
Inp	1279.00		NIST
Inp	1265.00		NIST
I	[2068.00; 2068.00]
I	2068.00		NIST
I	2068.00		NIST
Tboil	[509.15; 514.15]	K
Tboil	513.15 ± 4.00	K	NIST
Tboil	511.65 ± 4.00	K	NIST
Tboil	511.15 ± 3.00	K	NIST
Tboil	509.15 ± 4.00	K	NIST
Tboil	509.15 ± 3.00	K	NIST
Tboil	514.15 ± 3.00	K	NIST
Tboil	514.15 ± 3.00	K	NIST
Tboil	511.15 ± 3.00	K	NIST
Tc	732.95	K	Relay (1.0) Calculated Property
Tfus	[325.15; 335.15]	K
Tfus	327.15 ± 6.00	K	NIST
Tfus	332.15 ± 2.00	K	NIST
Tfus	335.15 ± 2.00	K	NIST
Tfus	327.65 ± 5.00	K	NIST
Tfus	331.40 ± 2.00	K	NIST
Tfus	332.15 ± 2.00	K	NIST
Tfus	332.40 ± 4.00	K	NIST
Tfus	325.15 ± 6.00	K	NIST
Tfus	334.65 ± 2.00	K	NIST
Tfus	334.65 ± 2.00	K	NIST
Tfus	332.15 ± 3.00	K	NIST
Tfus	326.65 ± 5.00	K	NIST

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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
Cp,gas	[311.88; 384.11]	J/mol×K	[535.06; 758.39]
Cp,gas	311.88	J/mol×K	535.06	Joback Calculated Property
Cp,gas	326.10	J/mol×K	572.28	Joback Calculated Property
Cp,gas	339.34	J/mol×K	609.50	Joback Calculated Property
Cp,gas	351.67	J/mol×K	646.73	Joback Calculated Property
Cp,gas	363.20	J/mol×K	683.95	Joback Calculated Property
Cp,gas	373.98	J/mol×K	721.17	Joback Calculated Property
Cp,gas	384.11	J/mol×K	758.39	Joback Calculated Property
η	[0.0000572; 0.0057625]	Pa×s	[325.60; 535.06]
η	0.0057625	Pa×s	325.60	Joback Calculated Property
η	0.0018414	Pa×s	360.51	Joback Calculated Property
η	0.0007197	Pa×s	395.42	Joback Calculated Property
η	0.0003276	Pa×s	430.33	Joback Calculated Property
η	0.0001678	Pa×s	465.24	Joback Calculated Property
η	0.0000944	Pa×s	500.15	Joback Calculated Property
η	0.0000572	Pa×s	535.06	Joback Calculated Property
ΔvapH	59.00	kJ/mol	430.00	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[402.00; 408.70]	K	[2.40; 3.30]
Tboilr	402.00 ± 1.00	K	2.40	NIST
Tboilr	408.70	K	3.30	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[392.20; 544.70]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.54517e+01
Coefficient B			-4.66767e+03
Coefficient C			-8.43890e+01
Temperature range, min.			392.20
Temperature range, max.			544.70
Pvap	1.33	kPa	392.20	Calculated Property
Pvap	2.94	kPa	409.14	Calculated Property
Pvap	6.00	kPa	426.09	Calculated Property
Pvap	11.44	kPa	443.03	Calculated Property
Pvap	20.58	kPa	459.98	Calculated Property
Pvap	35.18	kPa	476.92	Calculated Property
Pvap	57.55	kPa	493.87	Calculated Property
Pvap	90.52	kPa	510.81	Calculated Property
Pvap	137.54	kPa	527.76	Calculated Property
Pvap	202.64	kPa	544.70	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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