- InChI
- InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
- InChI Key
- FAQJJMHZNSSFSM-UHFFFAOYSA-N
- Formula
- C8H6O3
- SMILES
- O=C(O)C(=O)c1ccccc1
- Molecular Weight1
- 150.13
- CAS
- 611-73-4
- Other Names
-
- Phenylglyoxylic acid
- Benzeneacetic acid, «alpha»-oxo-
- «alpha»-Ketophenylacetic acid
- Benzeneglyoxylic acid
- Formic acid, benzoyl-
- Glyoxylic acid, phenyl-
- Oxophenylacetic acid
- Phenylgloxylic acid
- 2-Oxo-2-phenylacetic acid
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase 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).
- 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).
- 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 | 0.7028 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -3518.35 ± 0.70 | kJ/mol | NIST |
| ΔfG° | -343.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -388.70 ± 1.00 | kJ/mol | NIST |
| ΔfH°solid | -487.22 ± 0.80 | kJ/mol | NIST |
| ΔfusH° | 22.26 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [98.50; 98.50] | kJ/mol |
|
| ΔsubH° | 98.50 | kJ/mol | NIST |
| ΔsubH° | 98.50 | kJ/mol | NIST |
| ΔvapH° | 71.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.42 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.18 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.954 | Crippen Calculated Property | |
| McVol | 108.830 | ml/mol | McGowan Calculated Property |
| Pc | 4426.72 | kPa | Joback Calculated Property |
| Tboil | 546.60 | K | Relay (1.0) Calculated Property |
| Tc | 789.78 | K | Relay (1.0) Calculated Property |
| Tfus | [338.90; 338.90] | K |
|
| Tfus | 338.90 ± 0.50 | K | NIST |
| Tfus | 338.90 ± 0.50 | K | NIST |
| Vc | 0.398 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | 192.90 | J/mol×K | 298.15 | NIST |
| ΔfusH | 21.80 | kJ/mol | 338.90 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [132.48; 313.33] | 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 | -2.63300e+01 | |||
| Coefficient B | 7.07700e-01 | |||
| Coefficient C | -4.96500e-04 | |||
| Coefficient D | 1.28460e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 132.48 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 167.59 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 197.99 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 224.10 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 246.32 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 265.06 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 280.72 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 293.72 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 304.45 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 313.33 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0041537; 0.0002905] | Pa×s | [338.90; 591.26] |
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 | -1.17165e+01 | |||
| Coefficient B | 2.11227e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 338.90 | |||
| Temperature range, max. | 591.26 | |||
| η | 0.0041537 | Pa×s | 338.90 | Calculated Property |
| η | 0.0025798 | Pa×s | 366.94 | Calculated Property |
| η | 0.0017144 | Pa×s | 394.98 | Calculated Property |
| η | 0.0012027 | Pa×s | 423.02 | Calculated Property |
| η | 0.0008818 | Pa×s | 451.06 | Calculated Property |
| η | 0.0006704 | Pa×s | 479.10 | Calculated Property |
| η | 0.0005254 | Pa×s | 507.14 | Calculated Property |
| η | 0.0004224 | Pa×s | 535.18 | Calculated Property |
| η | 0.0003470 | Pa×s | 563.22 | Calculated Property |
| η | 0.0002905 | Pa×s | 591.26 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoylformic acid.
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