Chemical Properties of 4-Butoxybenzoic acid (CAS 1498-96-0)

InChI

InChI=1S/C11H14O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)

InChI Key

LAUFPZPAKULAGB-UHFFFAOYSA-N

Formula

C11H14O3

SMILES

CCCCOc1ccc(C(=O)O)cc1

Molecular Weight¹

194.23

CAS

1498-96-0

Other Names

• 4-Butyloxybenzoic acid
• 4-n-Butoxybenzoic acid
• Benzoic acid, p-butoxy-
• benzoic acid, 4-butoxy-
• p-Butoxybenzoic acid
• p-Butyloxybenzoic acid
• p-n-Butoxybenzoic acid
• p-n-Butyloxybenzoic acid

• ω : Acentric Factor.
• 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_fusH : Enthalpy of fusion at a given temperature (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).
• P_sub : Sublimation pressure (kPa).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• 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	0.8237		Relay (1.0) Calculated Property
ΔfH°gas	-518.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	2.77	kJ/mol	Thermodynamic Study of 4-n-Alkyloxybenzoic Acids
ΔsubH°	129.00 ± 0.80	kJ/mol	NIST
ΔvapH°	97.71	kJ/mol	Relay (1.0) Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	-3.31		Relay (1.0) Calculated Property
logPoct/wat	2.564		Crippen Calculated Property
McVol	155.400	ml/mol	McGowan Calculated Property
Pc	2811.36	kPa	Joback Calculated Property
Tboil	582.51	K	Relay (1.0) Calculated Property
Tc	792.33	K	Relay (1.0) Calculated Property
Tfus	[420.70; 420.90]	K
Tfus	420.90 ± 0.50	K	NIST
Tfus	420.70 ± 0.10	K	NIST
Vc	0.572	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[2.93; 18.83]	kJ/mol	[420.70; 432.20]
ΔfusH	18.83	kJ/mol	420.70	NIST
ΔfusH	2.93	kJ/mol	432.20	NIST
Psub	[1.64e-03; 0.06]	kPa	[377.80; 417.30]
Psub	1.64e-03	kPa	377.80	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	2.85e-03	kPa	383.40	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	5.86e-03	kPa	391.00	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	9.73e-03	kPa	396.20	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	0.01	kPa	399.30	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	0.02	kPa	401.30	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	0.02	kPa	406.40	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	0.04	kPa	411.40	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	0.05	kPa	415.40	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	0.06	kPa	417.30	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
Psub	0.06	kPa	417.30	Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
ΔfusS	[6.78; 44.80]	J/mol×K	[420.70; 432.20]
ΔfusS	44.80	J/mol×K	420.70	NIST
ΔfusS	6.78	J/mol×K	432.20	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[213.15; 494.54]	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			3.38300e+00
Coefficient B			8.98020e-01
Coefficient C			-5.00360e-04
Coefficient D			9.35000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	213.15	J/mol×K	273.00	Calculated Property
Cp,gas	262.60	J/mol×K	353.78	Calculated Property
Cp,gas	306.81	J/mol×K	434.56	Calculated Property
Cp,gas	346.08	J/mol×K	515.33	Calculated Property
Cp,gas	380.71	J/mol×K	596.11	Calculated Property
Cp,gas	410.99	J/mol×K	676.89	Calculated Property
Cp,gas	437.21	J/mol×K	757.67	Calculated Property
Cp,gas	459.69	J/mol×K	838.44	Calculated Property
Cp,gas	478.70	J/mol×K	919.22	Calculated Property
Cp,gas	494.54	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009851; 0.0001968]	Pa×s	[420.80; 605.79]	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			-1.21970e+01
Coefficient B			2.21939e+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.			420.80
Temperature range, max.			605.79
η	0.0009851	Pa×s	420.80	Calculated Property
η	0.0007706	Pa×s	441.35	Calculated Property
η	0.0006161	Pa×s	461.91	Calculated Property
η	0.0005020	Pa×s	482.46	Calculated Property
η	0.0004160	Pa×s	503.02	Calculated Property
η	0.0003498	Pa×s	523.57	Calculated Property
η	0.0002981	Pa×s	544.13	Calculated Property
η	0.0002569	Pa×s	564.68	Calculated Property
η	0.0002238	Pa×s	585.24	Calculated Property
η	0.0001968	Pa×s	605.79	Calculated Property

Similar Compounds

Find more compounds similar to 4-Butoxybenzoic acid.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Experimental standard molar enthalpies of formation of some 4-alkoxybenzoic acids
• Thermodynamic properties of isomeric iso-butoxybenzoic acids: Experimental and theoretical study
• Thermodynamic Study of 4-n-Alkyloxybenzoic Acids
• Joback Method
• McGowan Method
• NIST Webbook

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