- InChI
- InChI=1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
- InChI Key
- JFKUBRAOUZEZSL-UHFFFAOYSA-N
- Formula
- C11H14O2
- SMILES
- CCCCc1ccc(C(=O)O)cc1
- Molecular Weight1
- 178.23
- CAS
- 20651-71-2
- Other Names
-
- benzoic acid, 4-butyl-
- p-n-Butylbenzoic 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).
- 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).
- Pvap : Vapor pressure (kPa).
- 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 | 0.7777 | Relay (1.0) Calculated Property | |
| ΔfG° | -199.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -389.78 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 0.76 | kJ/mol | Thermodynamic study of the sublimation of eight 4-n-alkylbenzoic acids |
| ΔsubH° | 110.50 ± 0.70 | kJ/mol | NIST |
| ΔvapH° | 94.21 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.35 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.64 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.727 | Crippen Calculated Property | |
| McVol | 149.530 | ml/mol | McGowan Calculated Property |
| Pc | 2862.74 | kPa | Joback Calculated Property |
| Tboil | 570.89 | K | Relay (1.0) Calculated Property |
| Tc | 783.97 | K | Relay (1.0) Calculated Property |
| Tfus | 377.00 ± 1.00 | K | NIST |
| Vc | 0.548 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [197.75; 476.04] | 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 | -2.21170e+01 | |||
| Coefficient B | 9.61220e-01 | |||
| Coefficient C | -6.11360e-04 | |||
| Coefficient D | 1.48300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 197.75 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 247.99 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 292.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 331.17 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 365.05 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 394.40 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 419.71 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 441.44 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 460.06 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 476.04 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0017753; 0.0002356] | Pa×s | [377.00; 591.87] |
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 | -1.18969e+01 | |||
| Coefficient B | 2.09730e+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. | 377.00 | |||
| Temperature range, max. | 591.87 | |||
| η | 0.0017753 | Pa×s | 377.00 | Calculated Property |
| η | 0.0012746 | Pa×s | 400.87 | Calculated Property |
| η | 0.0009499 | Pa×s | 424.75 | Calculated Property |
| η | 0.0007304 | Pa×s | 448.62 | Calculated Property |
| η | 0.0005767 | Pa×s | 472.50 | Calculated Property |
| η | 0.0004658 | Pa×s | 496.37 | Calculated Property |
| η | 0.0003837 | Pa×s | 520.25 | Calculated Property |
| η | 0.0003215 | Pa×s | 544.12 | Calculated Property |
| η | 0.0002734 | Pa×s | 568.00 | Calculated Property |
| η | 0.0002356 | Pa×s | 591.87 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [411.80; 621.71] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.30427e+01 | |||
| Coefficient B | -4.12031e+03 | |||
| Coefficient C | -8.87680e+01 | |||
| Temperature range, min. | 411.80 | |||
| Temperature range, max. | 621.71 | |||
| Pvap | 1.33 | kPa | 411.80 | Calculated Property |
| Pvap | 3.15 | kPa | 435.12 | Calculated Property |
| Pvap | 6.67 | kPa | 458.45 | Calculated Property |
| Pvap | 12.92 | kPa | 481.77 | Calculated Property |
| Pvap | 23.24 | kPa | 505.09 | Calculated Property |
| Pvap | 39.29 | kPa | 528.42 | Calculated Property |
| Pvap | 62.99 | kPa | 551.74 | Calculated Property |
| Pvap | 96.53 | kPa | 575.06 | Calculated Property |
| Pvap | 142.26 | kPa | 598.39 | Calculated Property |
| Pvap | 202.64 | kPa | 621.71 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Butylbenzoic acid.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Thermodynamic study of the sublimation of eight 4-n-alkylbenzoic acids
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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