- InChI
- InChI=1S/C14H12O2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3
- InChI Key
- LLRZUDIHEZXFGV-UHFFFAOYSA-N
- Formula
- C14H12O2
- SMILES
- Cc1ccc(OC(=O)c2ccccc2)cc1
- Molecular Weight1
- 212.24
- CAS
- 614-34-6
- Other Names
-
- p-Tolyl benzoate
- Benzoic acid, p-tolyl ester
- 4-Methylphenyl benzoate
- p-Cresyl benzoate
- Benzoic acid, 4-tolyl ester
- 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).
- 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 | 0.5988 | Relay (1.0) Calculated Property | |
| ΔfG° | -28.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -177.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.27 | eV | NIST |
| log10WS | -4.00 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.214 | Crippen Calculated Property | |
| McVol | 168.040 | ml/mol | McGowan Calculated Property |
| Pc | 2741.15 | kPa | Joback Calculated Property |
| Inp | [1764.00; 1764.00] |
|
|
| Inp | 1764.00 | NIST | |
| Inp | 1764.00 | NIST | |
| Tboil | 586.70 | K | Relay (1.0) Calculated Property |
| Tc | 842.91 | K | Relay (1.0) Calculated Property |
| Tfus | 311.82 | K | Relay (1.0) Calculated Property |
| Vc | 0.618 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [206.85; 509.62] | 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 | -3.79400e+01 | |||
| Coefficient B | 1.06172e+00 | |||
| Coefficient C | -6.38560e-04 | |||
| Coefficient D | 1.24400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 206.85 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 263.26 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 313.06 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 356.64 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 394.40 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 426.73 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 454.03 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 476.68 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 495.08 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 509.62 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0016859; 0.0001503] | Pa×s | [355.23; 614.84] |
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 | -1.21112e+01 | |||
| Coefficient B | 2.03398e+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. | 355.23 | |||
| Temperature range, max. | 614.84 | |||
| η | 0.0016859 | Pa×s | 355.23 | Calculated Property |
| η | 0.0010967 | Pa×s | 384.08 | Calculated Property |
| η | 0.0007575 | Pa×s | 412.92 | Calculated Property |
| η | 0.0005492 | Pa×s | 441.77 | Calculated Property |
| η | 0.0004142 | Pa×s | 470.61 | Calculated Property |
| η | 0.0003227 | Pa×s | 499.46 | Calculated Property |
| η | 0.0002583 | Pa×s | 528.31 | Calculated Property |
| η | 0.0002117 | Pa×s | 557.15 | Calculated Property |
| η | 0.0001768 | Pa×s | 586.00 | Calculated Property |
| η | 0.0001503 | Pa×s | 614.84 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-methylphenyl ester.
Sources
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