- 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.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- Psub : Sublimation pressure (kPa).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- 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 | 0.8237 | Relay (1.0) Calculated Property | |
| ΔfG° | -226.22 | kJ/mol | Joback 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° | 98.33 | 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 | 3018.96 | kPa | Joback Calculated Property |
| Tboil | 582.51 | K | Relay (1.0) Calculated Property |
| Tc | 787.53 | 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 | 0.565 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [398.99; 459.39] | J/mol×K | [651.21; 848.16] |
|
| Cp,gas | 398.99 | J/mol×K | 651.21 | Joback Calculated Property |
| Cp,gas | 410.65 | J/mol×K | 684.04 | Joback Calculated Property |
| Cp,gas | 421.65 | J/mol×K | 716.86 | Joback Calculated Property |
| Cp,gas | 432.01 | J/mol×K | 749.69 | Joback Calculated Property |
| Cp,gas | 441.74 | J/mol×K | 782.51 | Joback Calculated Property |
| Cp,gas | 450.87 | J/mol×K | 815.34 | Joback Calculated Property |
| Cp,gas | 459.39 | J/mol×K | 848.16 | Joback Calculated Property |
| η | [0.0000566; 0.0020963] | Pa×s | [385.65; 651.21] |
|
| η | 0.0020963 | Pa×s | 385.65 | Joback Calculated Property |
| η | 0.0008421 | Pa×s | 429.91 | Joback Calculated Property |
| η | 0.0004011 | Pa×s | 474.17 | Joback Calculated Property |
| η | 0.0002168 | Pa×s | 518.43 | Joback Calculated Property |
| η | 0.0001291 | Pa×s | 562.69 | Joback Calculated Property |
| η | 0.0000829 | Pa×s | 606.95 | Joback Calculated Property |
| η | 0.0000566 | Pa×s | 651.21 | Joback Calculated Property |
| 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 |
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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