- InChI
- InChI=1S/C12H16O2/c1-12(2,3)9-14-11(13)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
- InChI Key
- ZBPDCWGVJKTGND-UHFFFAOYSA-N
- Formula
- C12H16O2
- SMILES
- CC(C)(C)COC(=O)c1ccccc1
- Molecular Weight1
- 192.25
- 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 | 0.5464 | Relay (1.0) Calculated Property | |
| ΔfG° | -144.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -374.17 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.14 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.85 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.889 | Crippen Calculated Property | |
| McVol | 163.620 | ml/mol | McGowan Calculated Property |
| Pc | 2462.92 | kPa | Joback Calculated Property |
| Inp | [1370.00; 1382.00] |
|
|
| Inp | 1382.00 | NIST | |
| Inp | 1370.00 | NIST | |
| Inp | 1382.00 | NIST | |
| Tboil | 526.07 | K | Relay (1.0) Calculated Property |
| Tc | 722.33 | K | Relay (1.0) Calculated Property |
| Tfus | 307.39 | K | Relay (1.0) Calculated Property |
| Vc | 0.602 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [217.67; 529.47] | 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 | -4.09890e+01 | |||
| Coefficient B | 1.13596e+00 | |||
| Coefficient C | -7.37400e-04 | |||
| Coefficient D | 1.71900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 217.67 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 276.21 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 327.51 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 372.10 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 410.55 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 443.38 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 471.15 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 494.39 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 513.65 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 529.47 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0042877; 0.0001729] | Pa×s | [296.17; 540.42] |
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 | -1.25562e+01 | |||
| Coefficient B | 2.10404e+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. | 296.17 | |||
| Temperature range, max. | 540.42 | |||
| η | 0.0042877 | Pa×s | 296.17 | Calculated Property |
| η | 0.0023618 | Pa×s | 323.31 | Calculated Property |
| η | 0.0014268 | Pa×s | 350.45 | Calculated Property |
| η | 0.0009268 | Pa×s | 377.59 | Calculated Property |
| η | 0.0006378 | Pa×s | 404.73 | Calculated Property |
| η | 0.0004601 | Pa×s | 431.86 | Calculated Property |
| η | 0.0003449 | Pa×s | 459.00 | Calculated Property |
| η | 0.0002670 | Pa×s | 486.14 | Calculated Property |
| η | 0.0002124 | Pa×s | 513.28 | Calculated Property |
| η | 0.0001729 | Pa×s | 540.42 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, neopentyl ester.
Sources
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