- 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 |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [392.11; 475.59] | J/mol×K | [555.83; 772.03] |
|
| Cp,gas | 392.11 | J/mol×K | 555.83 | Joback Calculated Property |
| Cp,gas | 408.67 | J/mol×K | 591.86 | Joback Calculated Property |
| Cp,gas | 424.11 | J/mol×K | 627.90 | Joback Calculated Property |
| Cp,gas | 438.47 | J/mol×K | 663.93 | Joback Calculated Property |
| Cp,gas | 451.81 | J/mol×K | 699.96 | Joback Calculated Property |
| Cp,gas | 464.16 | J/mol×K | 736.00 | Joback Calculated Property |
| Cp,gas | 475.59 | J/mol×K | 772.03 | Joback Calculated Property |
| η | [0.0001552; 0.0042877] | Pa×s | [296.17; 555.83] |
|
| η | 0.0042877 | Pa×s | 296.17 | Joback Calculated Property |
| η | 0.0017333 | Pa×s | 339.45 | Joback Calculated Property |
| η | 0.0008600 | Pa×s | 382.72 | Joback Calculated Property |
| η | 0.0004920 | Pa×s | 426.00 | Joback Calculated Property |
| η | 0.0003120 | Pa×s | 469.28 | Joback Calculated Property |
| η | 0.0002137 | Pa×s | 512.55 | Joback Calculated Property |
| η | 0.0001552 | Pa×s | 555.83 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, neopentyl ester.
Sources
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