- 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.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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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
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [395.17; 462.10] | J/mol×K | [616.80; 834.18] |
|
| Cp,gas | 395.17 | J/mol×K | 616.80 | Joback Calculated Property |
| Cp,gas | 408.31 | J/mol×K | 653.03 | Joback Calculated Property |
| Cp,gas | 420.57 | J/mol×K | 689.26 | Joback Calculated Property |
| Cp,gas | 432.02 | J/mol×K | 725.49 | Joback Calculated Property |
| Cp,gas | 442.71 | J/mol×K | 761.72 | Joback Calculated Property |
| Cp,gas | 452.72 | J/mol×K | 797.95 | Joback Calculated Property |
| Cp,gas | 462.10 | J/mol×K | 834.18 | Joback Calculated Property |
| η | [0.0000257; 0.0012938] | Pa×s | [394.20; 616.80] |
|
| η | 0.0012938 | Pa×s | 394.20 | Joback Calculated Property |
| η | 0.0005082 | Pa×s | 431.30 | Joback Calculated Property |
| η | 0.0002315 | Pa×s | 468.40 | Joback Calculated Property |
| η | 0.0001183 | Pa×s | 505.50 | Joback Calculated Property |
| η | 0.0000663 | Pa×s | 542.60 | Joback Calculated Property |
| η | 0.0000400 | Pa×s | 579.70 | Joback Calculated Property |
| η | 0.0000257 | Pa×s | 616.80 | Joback Calculated Property |
| ΔfusH | 26.60 | kJ/mol | 341.80 | NIST |
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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