Chemical Properties of 4-n-Butylphenol, isoBOC

InChI

InChI=1S/C15H22O3/c1-4-5-6-13-7-9-14(10-8-13)18-15(16)17-11-12(2)3/h7-10,12H,4-6,11H2,1-3H3

InChI Key

XUOZTIXYGMJADJ-UHFFFAOYSA-N

Formula

C15H22O3

SMILES

CCCCc1ccc(OC(=O)OCC(C)C)cc1

Molecular Weight¹

250.33

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point 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 Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[300.41; 698.77]	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			1.88740e+01
Coefficient B			1.17836e+00
Coefficient C			-5.53960e-04
Coefficient D			5.55000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	300.41	J/mol×K	273.00	Calculated Property
Cp,gas	368.88	J/mol×K	353.78	Calculated Property
Cp,gas	430.88	J/mol×K	434.56	Calculated Property
Cp,gas	486.60	J/mol×K	515.33	Calculated Property
Cp,gas	536.22	J/mol×K	596.11	Calculated Property
Cp,gas	579.89	J/mol×K	676.89	Calculated Property
Cp,gas	617.81	J/mol×K	757.67	Calculated Property
Cp,gas	650.15	J/mol×K	838.44	Calculated Property
Cp,gas	677.08	J/mol×K	919.22	Calculated Property
Cp,gas	698.77	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018557; 0.0001228]	Pa×s	[347.31; 597.03]	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			-1.27812e+01
Coefficient B			2.25463e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			347.31
Temperature range, max.			597.03
η	0.0018557	Pa×s	347.31	Calculated Property
η	0.0011480	Pa×s	375.06	Calculated Property
η	0.0007587	Pa×s	402.80	Calculated Property
η	0.0005290	Pa×s	430.55	Calculated Property
η	0.0003853	Pa×s	458.30	Calculated Property
η	0.0002909	Pa×s	486.04	Calculated Property
η	0.0002265	Pa×s	513.79	Calculated Property
η	0.0001809	Pa×s	541.54	Calculated Property
η	0.0001476	Pa×s	569.29	Calculated Property
η	0.0001228	Pa×s	597.03	Calculated Property

Similar Compounds

Find more compounds similar to 4-n-Butylphenol, isoBOC.

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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