- InChI
- InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
- InChI Key
- ZQVKTHRQIXSMGY-UHFFFAOYSA-N
- Formula
- C9H10O2
- SMILES
- CCc1ccc(C(=O)O)cc1
- Molecular Weight1
- 150.17
- CAS
- 619-64-7
- Other Names
-
- benzoic acid, 4-ethyl-
- p-ethylbenzoic 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).
- ΔfH°solid : Solid phase 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).
- ΔsubH : Enthalpy of sublimation at a given temperature (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 | 0.6936 | Relay (1.0) Calculated Property | |
| ΔfG° | -216.23 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -355.60 ± 1.90 | kJ/mol | NIST |
| ΔfH°solid | -454.50 ± 1.90 | kJ/mol | NIST |
| ΔfusH° | 12.79 | kJ/mol | Thermodynamic study of the sublimation of eight 4-n-alkylbenzoic acids |
| ΔsubH° | [97.50; 101.20] | kJ/mol |
|
| ΔsubH° | 101.20 ± 0.80 | kJ/mol | NIST |
| ΔsubH° | 98.90 ± 0.20 | kJ/mol | NIST |
| ΔsubH° | 98.90 | kJ/mol | NIST |
| ΔsubH° | 98.90 ± 0.20 | kJ/mol | NIST |
| ΔsubH° | 97.50 ± 2.50 | kJ/mol | NIST |
| ΔvapH° | 88.73 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.29 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.947 | Crippen Calculated Property | |
| McVol | 121.350 | ml/mol | McGowan Calculated Property |
| Pc | 3555.77 | kPa | Joback Calculated Property |
| Tboil | 541.05 | K | Relay (1.0) Calculated Property |
| Tc | 766.09 | K | Relay (1.0) Calculated Property |
| Tfus | [384.70; 385.90] | K |
|
| Tfus | 385.90 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 384.70 ± 0.00 | K | NIST |
| Vc | 0.439 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [14.06; 14.06] | kJ/mol | [386.20; 386.20] |
|
| ΔfusH | 14.06 | kJ/mol | 386.20 | NIST |
| ΔfusH | 14.06 | kJ/mol | 386.20 | NIST |
| ΔsubH | [97.60; 98.20] | kJ/mol | [319.50; 320.50] |
|
| ΔsubH | 98.20 | kJ/mol | 319.50 | NIST |
| ΔsubH | 97.60 ± 0.20 | kJ/mol | 320.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [155.32; 372.86] | 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 | -2.02990e+01 | |||
| Coefficient B | 7.71220e-01 | |||
| Coefficient C | -5.02560e-04 | |||
| Coefficient D | 1.24500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 155.32 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 195.15 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 230.15 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 260.71 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 287.22 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 310.08 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 329.68 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 346.41 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 360.68 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 372.86 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0012118; 0.0002500] | Pa×s | [385.30; 565.46] |
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 | -1.16702e+01 | |||
| Coefficient B | 1.90898e+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. | 385.30 | |||
| Temperature range, max. | 565.46 | |||
| η | 0.0012118 | Pa×s | 385.30 | Calculated Property |
| η | 0.0009488 | Pa×s | 405.32 | Calculated Property |
| η | 0.0007601 | Pa×s | 425.34 | Calculated Property |
| η | 0.0006213 | Pa×s | 445.35 | Calculated Property |
| η | 0.0005167 | Pa×s | 465.37 | Calculated Property |
| η | 0.0004362 | Pa×s | 485.39 | Calculated Property |
| η | 0.0003733 | Pa×s | 505.41 | Calculated Property |
| η | 0.0003233 | Pa×s | 525.43 | Calculated Property |
| η | 0.0002829 | Pa×s | 545.45 | Calculated Property |
| η | 0.0002500 | Pa×s | 565.46 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [407.00; 578.51] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.46819e+01 | |||
| Coefficient B | -4.60475e+03 | |||
| Coefficient C | -8.71000e+01 | |||
| Temperature range, min. | 407.00 | |||
| Temperature range, max. | 578.51 | |||
| Pvap | 1.33 | kPa | 407.00 | Calculated Property |
| Pvap | 2.99 | kPa | 426.06 | Calculated Property |
| Pvap | 6.17 | kPa | 445.11 | Calculated Property |
| Pvap | 11.82 | kPa | 464.17 | Calculated Property |
| Pvap | 21.27 | kPa | 483.23 | Calculated Property |
| Pvap | 36.27 | kPa | 502.28 | Calculated Property |
| Pvap | 59.01 | kPa | 521.34 | Calculated Property |
| Pvap | 92.16 | kPa | 540.40 | Calculated Property |
| Pvap | 138.85 | kPa | 559.45 | Calculated Property |
| Pvap | 202.64 | kPa | 578.51 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Ethylbenzoic acid.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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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