- InChI
- InChI=1S/C9H8O4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h2-5H,1H3,(H,11,12)
- InChI Key
- NGMYCWFGNSXLMP-UHFFFAOYSA-N
- Formula
- C9H8O4
- SMILES
- CC(=O)Oc1cccc(C(=O)O)c1
- Molecular Weight1
- 180.16
- 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).
- 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 | 0.7594 | Relay (1.0) Calculated Property | |
| ΔfG° | -526.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -641.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.66 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.99 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.310 | Crippen Calculated Property | |
| McVol | 128.790 | ml/mol | McGowan Calculated Property |
| Pc | 3577.07 | kPa | Joback Calculated Property |
| Tboil | 565.68 | K | Relay (1.0) Calculated Property |
| Tc | 790.32 | K | Relay (1.0) Calculated Property |
| Tfus | [400.00; 406.15] | K |
|
| Tfus | 406.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 400.00 ± 3.00 | K | NIST |
| Vc | 0.474 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [171.66; 380.97] | 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 | 5.11000e+00 | |||
| Coefficient B | 7.16420e-01 | |||
| Coefficient C | -4.07960e-04 | |||
| Coefficient D | 6.74000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 171.66 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 210.49 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 244.93 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 275.19 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 301.49 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 324.03 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 343.04 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 358.72 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 371.30 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 380.97 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0014269; 0.0002094] | Pa×s | [403.07; 607.48] |
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 | -1.22552e+01 | |||
| Coefficient B | 2.29870e+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. | 403.07 | |||
| Temperature range, max. | 607.48 | |||
| η | 0.0014269 | Pa×s | 403.07 | Calculated Property |
| η | 0.0010526 | Pa×s | 425.79 | Calculated Property |
| η | 0.0008008 | Pa×s | 448.50 | Calculated Property |
| η | 0.0006256 | Pa×s | 471.21 | Calculated Property |
| η | 0.0004999 | Pa×s | 493.92 | Calculated Property |
| η | 0.0004074 | Pa×s | 516.63 | Calculated Property |
| η | 0.0003378 | Pa×s | 539.35 | Calculated Property |
| η | 0.0002843 | Pa×s | 562.06 | Calculated Property |
| η | 0.0002426 | Pa×s | 584.77 | Calculated Property |
| η | 0.0002094 | Pa×s | 607.48 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, m-acetoxy.
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
- Joback Method
- McGowan Method
- NIST Webbook
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