Chemical Properties of 3-Benzylphenol (CAS 22272-48-6)

InChI

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

InChI Key

JKFDELMIGLPLAX-UHFFFAOYSA-N

Formula

C13H12O

SMILES

Oc1cccc(Cc2ccccc2)c1

Molecular Weight¹

184.23

CAS

22272-48-6

• 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_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).
• 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
ω	0.5878		Relay (1.0) Calculated Property
ΔcH°solid	-6761.00	kJ/mol	NIST
ΔfG°	128.78	kJ/mol	Joback Calculated Property
ΔfH°gas	48.87	kJ/mol	NIST
ΔfH°solid	-67.00	kJ/mol	NIST
ΔfusH°	23.29	kJ/mol	Joback Calculated Property
ΔsubH°	[115.80; 115.90]	kJ/mol
ΔsubH°	115.80	kJ/mol	NIST
ΔsubH°	115.90	kJ/mol	NIST
ΔvapH°	94.69	kJ/mol	Relay (1.0) Calculated Property
IE	8.50	eV	Relay (1.0) Calculated Property
log10WS	-2.61		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
Tboil	599.25	K	Relay (1.0) Calculated Property
Tc	855.08	K	Relay (1.0) Calculated Property
Tfus	341.20	K	Relay (1.0) Calculated Property
Vc	0.541	m3/kmol	Relay (1.0) Calculated Property

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	[0.0010953; 0.0000291]	Pa×s	[400.83; 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.			400.83
Temperature range, max.			619.91
η	0.0010953	Pa×s	400.83	Calculated Property
η	0.0006086	Pa×s	425.17	Calculated Property
η	0.0003604	Pa×s	449.52	Calculated Property
η	0.0002252	Pa×s	473.86	Calculated Property
η	0.0001473	Pa×s	498.20	Calculated Property
η	0.0001003	Pa×s	522.54	Calculated Property
η	0.0000706	Pa×s	546.89	Calculated Property
η	0.0000513	Pa×s	571.23	Calculated Property
η	0.0000382	Pa×s	595.57	Calculated Property
η	0.0000291	Pa×s	619.91	Calculated Property

Similar Compounds

Find more compounds similar to 3-Benzylphenol.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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