Chemical Properties of 3-(3-Hexyl)phenol (CAS 97218-44-5)

InChI

InChI=1S/C12H18O/c1-3-6-10(4-2)11-7-5-8-12(13)9-11/h5,7-10,13H,3-4,6H2,1-2H3

InChI Key

YTJIDRUNAKXIJI-UHFFFAOYSA-N

Formula

C12H18O

SMILES

CCCC(CC)c1cccc(O)c1

Molecular Weight¹

178.27

CAS

97218-44-5

• 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_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).
• 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

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[219.36; 542.85]	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			-5.25270e+01
Coefficient B			1.22544e+00
Coefficient C			-9.19760e-04
Coefficient D			2.89700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	219.36	J/mol×K	273.00	Calculated Property
Cp,gas	278.72	J/mol×K	353.78	Calculated Property
Cp,gas	330.08	J/mol×K	434.56	Calculated Property
Cp,gas	374.37	J/mol×K	515.33	Calculated Property
Cp,gas	412.50	J/mol×K	596.11	Calculated Property
Cp,gas	445.39	J/mol×K	676.89	Calculated Property
Cp,gas	473.96	J/mol×K	757.67	Calculated Property
Cp,gas	499.11	J/mol×K	838.44	Calculated Property
Cp,gas	521.77	J/mol×K	919.22	Calculated Property
Cp,gas	542.85	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0036794; 0.0000478]	Pa×s	[348.14; 557.67]	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			-1.71647e+01
Coefficient B			4.02438e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			348.14
Temperature range, max.			557.67
η	0.0036794	Pa×s	348.14	Calculated Property
η	0.0017828	Pa×s	371.42	Calculated Property
η	0.0009409	Pa×s	394.70	Calculated Property
η	0.0005332	Pa×s	417.98	Calculated Property
η	0.0003208	Pa×s	441.26	Calculated Property
η	0.0002031	Pa×s	464.55	Calculated Property
η	0.0001343	Pa×s	487.83	Calculated Property
η	0.0000923	Pa×s	511.11	Calculated Property
η	0.0000655	Pa×s	534.39	Calculated Property
η	0.0000478	Pa×s	557.67	Calculated Property

Similar Compounds

Find more compounds similar to 3-(3-Hexyl)phenol.

Sources

• 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
• McGowan Method
• NIST Webbook

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