- 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° | -68.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -374.17 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.92 | 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 | 2566.29 | 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 | 718.89 | K | Relay (1.0) Calculated Property |
| Tfus | 317.91 | K | Relay (1.0) Calculated Property |
| Vc | 0.600 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [397.32; 478.93] | J/mol×K | [573.70; 792.31] |
|
| Cp,gas | 397.32 | J/mol×K | 573.70 | Joback Calculated Property |
| Cp,gas | 413.41 | J/mol×K | 610.13 | Joback Calculated Property |
| Cp,gas | 428.45 | J/mol×K | 646.57 | Joback Calculated Property |
| Cp,gas | 442.47 | J/mol×K | 683.00 | Joback Calculated Property |
| Cp,gas | 455.52 | J/mol×K | 719.44 | Joback Calculated Property |
| Cp,gas | 467.66 | J/mol×K | 755.87 | Joback Calculated Property |
| Cp,gas | 478.93 | J/mol×K | 792.31 | Joback Calculated Property |
| η | [0.0001672; 0.0026378] | Pa×s | [326.00; 573.70] |
|
| η | 0.0026378 | Pa×s | 326.00 | Joback Calculated Property |
| η | 0.0012864 | Pa×s | 367.28 | Joback Calculated Property |
| η | 0.0007254 | Pa×s | 408.57 | Joback Calculated Property |
| η | 0.0004544 | Pa×s | 449.85 | Joback Calculated Property |
| η | 0.0003079 | Pa×s | 491.13 | Joback Calculated Property |
| η | 0.0002216 | Pa×s | 532.42 | Joback Calculated Property |
| η | 0.0001672 | Pa×s | 573.70 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, neopentyl ester.
Sources
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