Chemical Properties of 3-Butylphenol (CAS 4074-43-5)

InChI

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

InChI Key

MQSXUKPGWMJYBT-UHFFFAOYSA-N

Formula

C10H14O

SMILES

CCCCc1cccc(O)c1

Molecular Weight¹

150.22

CAS

4074-43-5

Other Names

• Phenol, 3-butyl-

• ω : Acentric Factor.
• 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_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.
• 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	0.6024		Relay (1.0) Calculated Property
ΔfG°	-8.89	kJ/mol	Joback Calculated Property
ΔfH°gas	-180.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.48	kJ/mol	Joback Calculated Property
ΔvapH°	74.56	kJ/mol	Relay (1.0) Calculated Property
IE	8.90 ± 0.10	eV	NIST
log10WS	-2.47		Relay (1.0) Calculated Property
logPoct/wat	2.735		Crippen Calculated Property
McVol	133.870	ml/mol	McGowan Calculated Property
Pc	3468.36	kPa	Joback Calculated Property
Inp	[1302.00; 1302.00]
Inp	1302.00		NIST
Inp	1302.00		NIST
Tboil	[521.15; 521.20]	K
Tboil	521.20	K	NIST
Tboil	521.15 ± 3.00	K	NIST
Tboil	521.15 ± 2.00	K	NIST
Tboil	521.15 ± 3.00	K	NIST
Tc	733.88	K	Relay (1.0) Calculated Property
Tfus	282.40	K	Relay (1.0) Calculated Property
Vc	0.475	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[49.90; 62.50]	kJ/mol	[464.50; 464.50]
ΔvapH	62.50	kJ/mol	464.50	NIST
ΔvapH	56.60	kJ/mol	464.50	NIST
ΔvapH	54.40	kJ/mol	464.50	NIST
ΔvapH	49.90	kJ/mol	464.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[177.25; 439.13]	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			-4.90270e+01
Coefficient B			1.02952e+00
Coefficient C			-8.07760e-04
Coefficient D			2.66400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	177.25	J/mol×K	273.00	Calculated Property
Cp,gas	225.89	J/mol×K	353.78	Calculated Property
Cp,gas	267.68	J/mol×K	434.56	Calculated Property
Cp,gas	303.46	J/mol×K	515.33	Calculated Property
Cp,gas	334.08	J/mol×K	596.11	Calculated Property
Cp,gas	360.37	J/mol×K	676.89	Calculated Property
Cp,gas	383.17	J/mol×K	757.67	Calculated Property
Cp,gas	403.34	J/mol×K	838.44	Calculated Property
Cp,gas	421.71	J/mol×K	919.22	Calculated Property
Cp,gas	439.13	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0035095; 0.0000671]	Pa×s	[340.60; 527.91]	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			-1.68039e+01
Coefficient B			3.79824e+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.			340.60
Temperature range, max.			527.91
η	0.0035095	Pa×s	340.60	Calculated Property
η	0.0018465	Pa×s	361.41	Calculated Property
η	0.0010419	Pa×s	382.22	Calculated Property
η	0.0006237	Pa×s	403.04	Calculated Property
η	0.0003927	Pa×s	423.85	Calculated Property
η	0.0002581	Pa×s	444.66	Calculated Property
η	0.0001762	Pa×s	465.47	Calculated Property
η	0.0001243	Pa×s	486.28	Calculated Property
η	0.0000902	Pa×s	507.09	Calculated Property
η	0.0000671	Pa×s	527.91	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[396.12; 549.83]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54554e+01
Coefficient B			-4.70761e+03
Coefficient C			-8.57520e+01
Temperature range, min.			396.12
Temperature range, max.			549.83
Pvap	1.33	kPa	396.12	Calculated Property
Pvap	2.94	kPa	413.20	Calculated Property
Pvap	6.00	kPa	430.28	Calculated Property
Pvap	11.44	kPa	447.36	Calculated Property
Pvap	20.57	kPa	464.44	Calculated Property
Pvap	35.18	kPa	481.51	Calculated Property
Pvap	57.54	kPa	498.59	Calculated Property
Pvap	90.51	kPa	515.67	Calculated Property
Pvap	137.53	kPa	532.75	Calculated Property
Pvap	202.64	kPa	549.83	Calculated Property

Similar Compounds

Find more compounds similar to 3-Butylphenol.

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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