Chemical Properties of Butylparaben (CAS 94-26-8)

InChI

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

InChI Key

QFOHBWFCKVYLES-UHFFFAOYSA-N

Formula

C11H14O3

SMILES

CCCCOC(=O)c1ccc(O)cc1

Molecular Weight¹

194.23

CAS

94-26-8

Other Names

• 4-(butoxycarbonyl)phenol
• 4-Hydroxybenzoic acid, butyl ester
• Aseptoform butyl
• Benzoic acid, 4-hydroxy-, butyl ester
• Benzoic acid, p-hydroxy-, butyl ester
• Butyl Butex
• Butyl Tegosept
• Butyl chemosept
• Lexgard B
• NSC 8475
• Nipabutyl
• Preserval B
• SPF
• Solbrol B
• Tegosept B
• Tegosept butyl
• butoben
• butyl 4-hydroxybenzoate
• butyl p-hydroxybenzoate
• butyl paraben
• butyl parasept
• n-Butyl p-hydroxybenzoate
• n-Butyl parahydroxybenzoate
• n-Butyl-4-hydroxybenzoate
• n-Butyl-paraben
• p-Hydroxybenzoic acid, butyl ester
• p-Hydroxybenzoic acid, n-butyl ester

• 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).
• 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	0.7356		Relay (1.0) Calculated Property
ΔfH°gas	-515.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.54	kJ/mol	Thermodynamics of molecular solids in organic solvents
ΔsubH°	108.40 ± 0.80	kJ/mol	NIST
ΔvapH°	82.15	kJ/mol	Relay (1.0) Calculated Property
IE	8.70	eV	Relay (1.0) Calculated Property
log10WS	[-3.10; -2.86]
log10WS	-2.86		Aq. Solubility Prediction
log10WS	-3.10		Rytting (2005)
logPoct/wat	2.349		Crippen Calculated Property
McVol	155.400	ml/mol	McGowan Calculated Property
Pc	3124.49	kPa	Joback Calculated Property
Inp	[1665.00; 1671.00]
Inp	1671.00		NIST
Inp	1665.00		NIST
Inp	1665.00		NIST
Inp	1671.00		NIST
Tboil	573.38	K	Relay (1.0) Calculated Property
Tc	771.50	K	Relay (1.0) Calculated Property
Tfus	342.20	K	Aq. Solubility Prediction
Vc	0.557	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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[214.80; 498.83]	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			-2.45270e+01
Coefficient B			1.06972e+00
Coefficient C			-7.67560e-04
Coefficient D			2.21200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	214.80	J/mol×K	273.00	Calculated Property
Cp,gas	267.64	J/mol×K	353.78	Calculated Property
Cp,gas	313.53	J/mol×K	434.56	Calculated Property
Cp,gas	353.17	J/mol×K	515.33	Calculated Property
Cp,gas	387.25	J/mol×K	596.11	Calculated Property
Cp,gas	416.48	J/mol×K	676.89	Calculated Property
Cp,gas	441.55	J/mol×K	757.67	Calculated Property
Cp,gas	463.17	J/mol×K	838.44	Calculated Property
Cp,gas	482.03	J/mol×K	919.22	Calculated Property
Cp,gas	498.83	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0067416; 0.0000379]	Pa×s	[342.20; 583.92]	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			-1.75130e+01
Coefficient B			4.28212e+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.			342.20
Temperature range, max.			583.92
η	0.0067416	Pa×s	342.20	Calculated Property
η	0.0027118	Pa×s	369.06	Calculated Property
η	0.0012343	Pa×s	395.92	Calculated Property
η	0.0006209	Pa×s	422.77	Calculated Property
η	0.0003390	Pa×s	449.63	Calculated Property
η	0.0001982	Pa×s	476.49	Calculated Property
η	0.0001227	Pa×s	503.35	Calculated Property
η	0.0000797	Pa×s	530.21	Calculated Property
η	0.0000540	Pa×s	557.07	Calculated Property
η	0.0000379	Pa×s	583.92	Calculated Property

Similar Compounds

Find more compounds similar to Butylparaben.

Mixtures

• Butylparaben + Ethanol + Water
• Butylparaben + Methyl Alcohol
• Butylparaben + Ethanol
• Butylparaben + Acetone
• Butylparaben + 1-Propanol
• Butylparaben + Ethyl Acetate
• Butylparaben + Acetonitrile
• Butylparaben + Water

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Phase equilibrium and mechanisms of crystallization in liquid-liquid phase separating system
• Thermodynamics of molecular solids in organic solvents
• Solubility of Butyl Paraben in Methanol, Ethanol, Propanol, Ethyl Acetate, Acetone, and Acetonitrile
• Solubility of Parabens in Subcritical Water
• Joback Method
• Aqueous Solubility Prediction Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method
• NIST Webbook

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