Chemical Properties of p-Benzylphenol (CAS 101-53-1)

InChI

InChI=1S/C13H12O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14H,10H2

InChI Key

HJSPWKGEPDZNLK-UHFFFAOYSA-N

Formula

C13H12O

SMILES

Oc1ccc(Cc2ccccc2)cc1

Molecular Weight¹

184.23

CAS

101-53-1

Other Names

• 4-(Phenylmethyl)phenol
• 4-Benzylphenol
• 4-Hydroxydiphenylmethane
• 4-Hydroxyditane
• 7563-63-5
• AI3-1932
• Fesiasept
• NSC 8078
• Phenol, 4-(phenylmethyl)-
• p-Cresol, «alpha»-phenyl-
• p-Hydroxydiphenyl methane
• «alpha»-Phenyl-p-cresol

• ω : Acentric Factor.
• 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_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).
• 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).
• I_np : Non-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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5903		Relay (1.0) Calculated Property
ΔcH°solid	-6774.00	kJ/mol	NIST
ΔfG°	128.78	kJ/mol	Joback Calculated Property
ΔfH°gas	63.51	kJ/mol	NIST
ΔfH°solid	-54.00	kJ/mol	NIST
ΔfusH°	23.29	kJ/mol	Joback Calculated Property
ΔsubH°	[117.50; 117.90]	kJ/mol
ΔsubH°	117.90	kJ/mol	NIST
ΔsubH°	117.50	kJ/mol	NIST
ΔvapH°	90.30	kJ/mol	Relay (1.0) Calculated Property
IE	8.45 ± 0.05	eV	NIST
log10WS	-2.68		Relay (1.0) Calculated Property
logPoct/wat	2.983		Crippen Calculated Property
McVol	152.380	ml/mol	McGowan Calculated Property
Pc	3650.93	kPa	Joback Calculated Property
Inp	[295.40; 295.40]
Inp	295.40		NIST
Inp	295.40		NIST
Tboil	[594.00; 595.20]	K
Tboil	595.20	K	NIST
Tboil	594.00 ± 1.00	K	NIST
Tc	852.43	K	Relay (1.0) Calculated Property
Tfus	[356.65; 359.00]	K
Tfus	356.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	359.00	K	NIST
Vc	0.540	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[428.50; 472.20]	K	[0.50; 1.30]
Tboilr	428.50 ± 1.50	K	0.50	NIST
Tboilr	472.20	K	1.30	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[183.64; 475.38]	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			-8.56590e+01
Coefficient B			1.23560e+00
Coefficient C			-1.00216e-03
Coefficient D			3.27600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	183.64	J/mol×K	273.00	Calculated Property
Cp,gas	240.55	J/mol×K	353.78	Calculated Property
Cp,gas	288.91	J/mol×K	434.56	Calculated Property
Cp,gas	329.78	J/mol×K	515.33	Calculated Property
Cp,gas	364.17	J/mol×K	596.11	Calculated Property
Cp,gas	393.14	J/mol×K	676.89	Calculated Property
Cp,gas	417.70	J/mol×K	757.67	Calculated Property
Cp,gas	438.91	J/mol×K	838.44	Calculated Property
Cp,gas	457.79	J/mol×K	919.22	Calculated Property
Cp,gas	475.38	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0037607; 0.0000291]	Pa×s	[357.82; 619.91]	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			-1.70808e+01
Coefficient B			4.11414e+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.			357.82
Temperature range, max.			619.91
η	0.0037607	Pa×s	357.82	Calculated Property
η	0.0015830	Pa×s	386.95	Calculated Property
η	0.0007521	Pa×s	416.07	Calculated Property
η	0.0003939	Pa×s	445.19	Calculated Property
η	0.0002233	Pa×s	474.31	Calculated Property
η	0.0001352	Pa×s	503.43	Calculated Property
η	0.0000865	Pa×s	532.55	Calculated Property
η	0.0000579	Pa×s	561.67	Calculated Property
η	0.0000404	Pa×s	590.79	Calculated Property
η	0.0000291	Pa×s	619.91	Calculated Property

Similar Compounds

Find more compounds similar to p-Benzylphenol.

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
• Joback Method
• McGowan Method
• NIST Webbook

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