- InChI
- InChI=1S/C13H18O2/c1-10(2)9-11(3)15-13(14)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
- InChI Key
- WMNCKJFVKMDUJQ-UHFFFAOYSA-N
- Formula
- C13H18O2
- SMILES
- CC(C)CC(C)OC(=O)c1ccccc1
- Molecular Weight1
- 206.28
- 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 | 0.5651 | Relay (1.0) Calculated Property | |
| ΔfG° | -144.26 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -396.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.18 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.80 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.278 | Crippen Calculated Property | |
| McVol | 177.710 | ml/mol | McGowan Calculated Property |
| Pc | 2237.64 | kPa | Joback Calculated Property |
| Inp | 1460.00 | NIST | |
| Tboil | 527.43 | K | Relay (1.0) Calculated Property |
| Tc | 729.07 | K | Relay (1.0) Calculated Property |
| Tfus | 245.25 | K | Relay (1.0) Calculated Property |
| Vc | 0.646 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [239.71; 580.67] | 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 | -2.07890e+01 | |||
| Coefficient B | 1.11696e+00 | |||
| Coefficient C | -6.26400e-04 | |||
| Coefficient D | 1.10900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 239.71 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 300.88 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 355.40 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 403.64 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 445.94 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 482.66 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 514.14 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 540.73 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 562.79 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 580.67 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0065686; 0.0001598] | Pa×s | [275.02; 553.00] |
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 | -1.24187e+01 | |||
| Coefficient B | 2.03330e+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. | 275.02 | |||
| Temperature range, max. | 553.00 | |||
| η | 0.0065686 | Pa×s | 275.02 | Calculated Property |
| η | 0.0031137 | Pa×s | 305.91 | Calculated Property |
| η | 0.0016926 | Pa×s | 336.79 | Calculated Property |
| η | 0.0010193 | Pa×s | 367.68 | Calculated Property |
| η | 0.0006640 | Pa×s | 398.56 | Calculated Property |
| η | 0.0004601 | Pa×s | 429.45 | Calculated Property |
| η | 0.0003349 | Pa×s | 460.34 | Calculated Property |
| η | 0.0002537 | Pa×s | 491.22 | Calculated Property |
| η | 0.0001986 | Pa×s | 522.11 | Calculated Property |
| η | 0.0001598 | Pa×s | 553.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-methylpent-2-yl ester.
Sources
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