- InChI
- InChI=1S/C11H14O3/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7,12H,1-3H3
- InChI Key
- XAOVNTXDHGDNBG-UHFFFAOYSA-N
- Formula
- C11H14O3
- SMILES
- CC(C)(C)OC(=O)c1cccc(O)c1
- Molecular Weight1
- 194.23
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -545.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.52 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.347 | Crippen Calculated Property | |
| McVol | 155.400 | ml/mol | McGowan Calculated Property |
| Pc | 3191.93 | kPa | Joback Calculated Property |
| Inp | [1585.00; 1585.00] |
|
|
| Inp | 1585.00 | NIST | |
| Inp | 1585.00 | NIST | |
| Tboil | 555.41 | K | Relay (1.0) Calculated Property |
| Tc | 760.92 | K | Relay (1.0) Calculated Property |
| Tfus | 352.66 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [213.34; 500.30] | 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 | -4.90000e+01 | |||
| Coefficient B | 1.19556e+00 | |||
| Coefficient C | -9.39360e-04 | |||
| Coefficient D | 2.93100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 213.34 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 269.37 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 317.20 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 357.76 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 391.97 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 420.77 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 445.07 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 465.81 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 483.91 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 500.30 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0013019; 0.0000306] | Pa×s | [396.62; 590.94] |
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 | -1.80470e+01 | |||
| Coefficient B | 4.52266e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 396.62 | |||
| Temperature range, max. | 590.94 | |||
| η | 0.0013019 | Pa×s | 396.62 | Calculated Property |
| η | 0.0007226 | Pa×s | 418.21 | Calculated Property |
| η | 0.0004249 | Pa×s | 439.80 | Calculated Property |
| η | 0.0002626 | Pa×s | 461.39 | Calculated Property |
| η | 0.0001694 | Pa×s | 482.98 | Calculated Property |
| η | 0.0001135 | Pa×s | 504.58 | Calculated Property |
| η | 0.0000786 | Pa×s | 526.17 | Calculated Property |
| η | 0.0000560 | Pa×s | 547.76 | Calculated Property |
| η | 0.0000409 | Pa×s | 569.35 | Calculated Property |
| η | 0.0000306 | Pa×s | 590.94 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-hydroxy-, tert.-butyl ester.
Sources
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