- InChI
- InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H
- InChI Key
- FCJSHPDYVMKCHI-UHFFFAOYSA-N
- Formula
- C13H10O2
- SMILES
- O=C(Oc1ccccc1)c1ccccc1
- Molecular Weight1
- 198.22
- CAS
- 93-99-2
- Other Names
-
- Phenyl benzoate
- benzoin
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Inp : Non-polar retention indices.
- I : 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 | 0.5661 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-6309.00; -6304.00] | kJ/mol |
|
| ΔcH°solid | -6304.00 ± 3.00 | kJ/mol | NIST |
| ΔcH°solid | -6309.00 ± 15.00 | kJ/mol | NIST |
| ΔfG° | -26.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-152.00; -142.00] | kJ/mol |
|
| ΔfH°gas | -142.00 ± 3.00 | kJ/mol | NIST |
| ΔfH°gas | -152.00 ± 4.70 | kJ/mol | NIST |
| ΔfH°gas | -150.00 | kJ/mol | NIST |
| ΔfH°solid | [-241.00; -238.00] | kJ/mol |
|
| ΔfH°solid | -241.00 ± 2.00 | kJ/mol | NIST |
| ΔfH°solid | -241.00 ± 3.00 | kJ/mol | NIST |
| ΔfH°solid | -238.00 ± 15.00 | kJ/mol | NIST |
| ΔfusH° | 21.88 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [99.00; 99.00] | kJ/mol |
|
| ΔsubH° | 99.00 ± 0.40 | kJ/mol | NIST |
| ΔsubH° | 99.00 ± 0.40 | kJ/mol | NIST |
| ΔsubH° | 99.00 ± 0.40 | kJ/mol | NIST |
| ΔsubH° | 99.00 ± 0.40 | kJ/mol | NIST |
| ΔvapH° | 77.25 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.63; 9.00] | eV |
|
| IE | 8.80 ± 0.15 | eV | NIST |
| IE | 8.76 | eV | NIST |
| IE | 8.63 | eV | NIST |
| IE | 9.00 | eV | NIST |
| IE | 8.98 ± 0.05 | eV | NIST |
| log10WS | -2.85 | Aq. Solubility Prediction | |
| logPoct/wat | 2.906 | Crippen Calculated Property | |
| McVol | 153.950 | ml/mol | McGowan Calculated Property |
| Pc | 3089.85 | kPa | Joback Calculated Property |
| Inp | 1604.00 | NIST | |
| I | [2514.00; 2514.00] |
|
|
| I | 2514.00 | NIST | |
| I | 2514.00 | NIST | |
| Tboil | 571.70 | K | NIST |
| Tc | 838.96 | K | Relay (1.0) Calculated Property |
| Tfus | [341.00; 344.15] | K |
|
| Tfus | 342.35 | K | Aq. Solubility Prediction |
| Tfus | 344.15 ± 1.50 | K | NIST |
| Tfus | 341.00 ± 3.00 | K | NIST |
| Vc | 0.568 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [363.00; 435.87] | J/mol×K | [608.62; 854.85] |
|
| Cp,gas | 363.00 | J/mol×K | 608.62 | Joback Calculated Property |
| Cp,gas | 378.18 | J/mol×K | 649.66 | Joback Calculated Property |
| Cp,gas | 392.07 | J/mol×K | 690.70 | Joback Calculated Property |
| Cp,gas | 404.73 | J/mol×K | 731.74 | Joback Calculated Property |
| Cp,gas | 416.22 | J/mol×K | 772.77 | Joback Calculated Property |
| Cp,gas | 426.58 | J/mol×K | 813.81 | Joback Calculated Property |
| Cp,gas | 435.87 | J/mol×K | 854.85 | Joback Calculated Property |
| η | [0.0001503; 0.0023175] | Pa×s | [331.44; 608.62] |
|
| η | 0.0023175 | Pa×s | 331.44 | Joback Calculated Property |
| η | 0.0011114 | Pa×s | 377.64 | Joback Calculated Property |
| η | 0.0006256 | Pa×s | 423.83 | Joback Calculated Property |
| η | 0.0003942 | Pa×s | 470.03 | Joback Calculated Property |
| η | 0.0002699 | Pa×s | 516.23 | Joback Calculated Property |
| η | 0.0001966 | Pa×s | 562.42 | Joback Calculated Property |
| η | 0.0001503 | Pa×s | 608.62 | Joback Calculated Property |
| ΔvapH | 62.40 | kJ/mol | 483.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [431.70; 624.56] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.52259e+01 | |||
| Coefficient B | -5.68560e+03 | |||
| Coefficient C | -5.10940e+01 | |||
| Temperature range, min. | 431.70 | |||
| Temperature range, max. | 624.56 | |||
| Pvap | 1.33 | kPa | 431.70 | Calculated Property |
| Pvap | 2.96 | kPa | 453.13 | Calculated Property |
| Pvap | 6.05 | kPa | 474.56 | Calculated Property |
| Pvap | 11.54 | kPa | 495.99 | Calculated Property |
| Pvap | 20.77 | kPa | 517.42 | Calculated Property |
| Pvap | 35.48 | kPa | 538.84 | Calculated Property |
| Pvap | 57.95 | kPa | 560.27 | Calculated Property |
| Pvap | 90.98 | kPa | 581.70 | Calculated Property |
| Pvap | 137.90 | kPa | 603.13 | Calculated Property |
| Pvap | 202.64 | kPa | 624.56 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, phenyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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