- InChI
- InChI=1S/C12H16O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
- InChI Key
- CWYNKKGQJYAHQG-UHFFFAOYSA-N
- Formula
- C12H16O2
- SMILES
- CCCCCc1ccc(C(=O)O)cc1
- Molecular Weight1
- 192.25
- CAS
- 26311-45-5
- Other Names
-
- 4-Amylbenzoic acid
- 4-n-Pentylbenzoic acid
- 4-pentylbenzoic acid
- Benzoic acid, p-pentyl-
- NSC 169024
- p-Amylbenzoic acid
- p-Pentylbenzoic acid
- p-n-Amylbenzoic acid
- p-n-Pentylbenzoic acid
- para-Pentylbenzoic 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).
- Pvap : Vapor 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 | 0.8184 | Relay (1.0) Calculated Property | |
| ΔfG° | -190.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -410.08 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 1.10 | kJ/mol | Thermodynamic study of the sublimation of eight 4-n-alkylbenzoic acids |
| ΔsubH° | 118.20 ± 1.00 | kJ/mol | NIST |
| ΔvapH° | 98.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.30 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.04 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.117 | Crippen Calculated Property | |
| McVol | 163.620 | ml/mol | McGowan Calculated Property |
| Pc | 2589.85 | kPa | Joback Calculated Property |
| Tboil | 581.49 | K | Relay (1.0) Calculated Property |
| Tc | 797.65 | K | Relay (1.0) Calculated Property |
| Tfus | 373.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.603 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [426.75; 496.10] | J/mol×K | [651.33; 864.81] | 
|
| Cp,gas | 426.75 | J/mol×K | 651.33 | Joback Calculated Property |
| Cp,gas | 440.29 | J/mol×K | 686.91 | Joback Calculated Property |
| Cp,gas | 452.98 | J/mol×K | 722.49 | Joback Calculated Property |
| Cp,gas | 464.86 | J/mol×K | 758.07 | Joback Calculated Property |
| Cp,gas | 475.98 | J/mol×K | 793.65 | Joback Calculated Property |
| Cp,gas | 486.38 | J/mol×K | 829.23 | Joback Calculated Property |
| Cp,gas | 496.10 | J/mol×K | 864.81 | Joback Calculated Property |
| η | [0.0001742; 0.0010508] | Pa×s | [424.54; 651.33] |
|
| η | 0.0010508 | Pa×s | 424.54 | Joback Calculated Property |
| η | 0.0006890 | Pa×s | 462.34 | Joback Calculated Property |
| η | 0.0004816 | Pa×s | 500.14 | Joback Calculated Property |
| η | 0.0003540 | Pa×s | 537.93 | Joback Calculated Property |
| η | 0.0002709 | Pa×s | 575.73 | Joback Calculated Property |
| η | 0.0002143 | Pa×s | 613.53 | Joback Calculated Property |
| η | 0.0001742 | Pa×s | 651.33 | Joback Calculated Property |
| ΔfusH | [1.50; 9.90] | kJ/mol | [252.00; 395.00] |
|
| ΔfusH | 2.60 | kJ/mol | 252.00 | NIST |
| ΔfusH | 9.90 | kJ/mol | 362.00 | NIST |
| ΔfusH | 1.50 | kJ/mol | 395.00 | NIST |
| ΔfusS | [3.80; 27.35] | J/mol×K | [252.00; 395.00] |
|
| ΔfusS | 10.32 | J/mol×K | 252.00 | NIST |
| ΔfusS | 27.35 | J/mol×K | 362.00 | NIST |
| ΔfusS | 3.80 | J/mol×K | 395.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [414.08; 635.39] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.26782e+01 | |||
| Coefficient B | -4.02101e+03 | |||
| Coefficient C | -8.95600e+01 | |||
| Temperature range, min. | 414.08 | |||
| Temperature range, max. | 635.39 | |||
| Pvap | 1.33 | kPa | 414.08 | Calculated Property |
| Pvap | 3.19 | kPa | 438.67 | Calculated Property |
| Pvap | 6.81 | kPa | 463.26 | Calculated Property |
| Pvap | 13.23 | kPa | 487.85 | Calculated Property |
| Pvap | 23.80 | kPa | 512.44 | Calculated Property |
| Pvap | 40.13 | kPa | 537.03 | Calculated Property |
| Pvap | 64.09 | kPa | 561.62 | Calculated Property |
| Pvap | 97.71 | kPa | 586.21 | Calculated Property |
| Pvap | 143.16 | kPa | 610.80 | Calculated Property |
| Pvap | 202.65 | kPa | 635.39 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-pentyl-.
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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