- InChI
- InChI=1S/C12H16O2/c1-9(2)10(3)14-12(13)11-7-5-4-6-8-11/h4-10H,1-3H3
- InChI Key
- LTUYGFZKXSBLDW-UHFFFAOYSA-N
- Formula
- C12H16O2
- SMILES
- CC(C)C(C)OC(=O)c1ccccc1
- Molecular Weight1
- 192.26
- Other Names
-
- 1,2-dimethylpropyl benzoate
- 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.
- Ip : 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 | 0.5294 | Relay (1.0) Calculated Property | |
| ΔfG° | -152.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -370.49 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.20 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.64 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.24 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.38 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.888 | Crippen Calculated Property | |
| McVol | 163.620 | ml/mol | McGowan Calculated Property |
| Pc | 2455.60 | kPa | Joback Calculated Property |
| Inp | [1353.00; 1399.00] |
|
|
| Inp | 1375.00 | NIST | |
| Inp | 1355.00 | NIST | |
| Inp | 1368.00 | NIST | |
| Inp | 1361.00 | NIST | |
| Inp | 1367.00 | NIST | |
| Inp | 1376.00 | NIST | |
| Inp | Outlier 1399.00 | NIST | |
| Inp | 1365.00 | NIST | |
| Inp | 1353.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1361.00 | NIST | |
| Inp | 1356.00 | NIST | |
| Inp | Outlier 1399.00 | NIST | |
| Inp | 1356.00 | NIST | |
| Ip | [1801.00; 1851.00] |
|
|
| Ip | 1827.00 | NIST | |
| Ip | 1824.00 | NIST | |
| Ip | 1833.00 | NIST | |
| Ip | 1851.00 | NIST | |
| Ip | 1801.00 | NIST | |
| Ip | 1840.00 | NIST | |
| Ip | 1810.00 | NIST | |
| Ip | 1825.00 | NIST | |
| Ip | 1816.00 | NIST | |
| Ip | 1801.00 | NIST | |
| Tboil | 518.17 | K | Relay (1.0) Calculated Property |
| Tc | 719.66 | K | Relay (1.0) Calculated Property |
| Tfus | 263.64 | K | Relay (1.0) Calculated Property |
| Vc | 0.593 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [218.50; 529.08] | 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 | -1.98800e+01 | |||
| Coefficient B | 1.02196e+00 | |||
| Coefficient C | -5.72000e-04 | |||
| Coefficient D | 9.90000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 218.50 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 274.46 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 324.33 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 368.41 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 407.03 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 440.50 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 469.12 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 493.22 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 513.10 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 529.08 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0071691; 0.0001674] | Pa×s | [263.75; 539.39] |
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 | -1.22902e+01 | |||
| Coefficient B | 1.93914e+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. | 263.75 | |||
| Temperature range, max. | 539.39 | |||
| η | 0.0071691 | Pa×s | 263.75 | Calculated Property |
| η | 0.0033364 | Pa×s | 294.38 | Calculated Property |
| η | 0.0017934 | Pa×s | 325.00 | Calculated Property |
| η | 0.0010728 | Pa×s | 355.63 | Calculated Property |
| η | 0.0006963 | Pa×s | 386.25 | Calculated Property |
| η | 0.0004815 | Pa×s | 416.88 | Calculated Property |
| η | 0.0003502 | Pa×s | 447.51 | Calculated Property |
| η | 0.0002653 | Pa×s | 478.13 | Calculated Property |
| η | 0.0002079 | Pa×s | 508.76 | Calculated Property |
| η | 0.0001674 | Pa×s | 539.39 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-methylbut-2-yl ester.
Sources
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