- InChI
- InChI=1S/C14H20O2/c1-10(2)13(11(3)4)16-14(15)12-8-6-5-7-9-12/h5-11,13H,1-4H3
- InChI Key
- JFKMQMIUVLJEOK-UHFFFAOYSA-N
- Formula
- C14H20O2
- SMILES
- CC(C)C(OC(=O)c1ccccc1)C(C)C
- Molecular Weight1
- 220.31
- 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 | 0.5748 | Relay (1.0) Calculated Property | |
| ΔfG° | -138.28 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -397.95 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.19 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.05 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.524 | Crippen Calculated Property | |
| McVol | 191.800 | ml/mol | McGowan Calculated Property |
| Pc | 2062.36 | kPa | Joback Calculated Property |
| Inp | [1577.00; 1577.00] |
|
|
| Inp | 1577.00 | NIST | |
| Inp | 1577.00 | NIST | |
| Tboil | 548.51 | K | Relay (1.0) Calculated Property |
| Tc | 746.43 | K | Relay (1.0) Calculated Property |
| Tfus | 271.16 | K | Relay (1.0) Calculated Property |
| Vc | 0.683 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [260.61; 632.80] | 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 | -2.33800e+01 | |||
| Coefficient B | 1.21788e+00 | |||
| Coefficient C | -6.84000e-04 | |||
| Coefficient D | 1.22300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 260.61 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 327.29 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 386.73 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 439.32 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 485.46 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 525.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 559.90 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 588.99 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 613.16 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 632.80 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0090541; 0.0001388] | Pa×s | [271.29; 569.34] |
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 | -1.26860e+01 | |||
| Coefficient B | 2.16528e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 271.29 | |||
| Temperature range, max. | 569.34 | |||
| η | 0.0090541 | Pa×s | 271.29 | Calculated Property |
| η | 0.0037997 | Pa×s | 304.41 | Calculated Property |
| η | 0.0018908 | Pa×s | 337.52 | Calculated Property |
| η | 0.0010659 | Pa×s | 370.64 | Calculated Property |
| η | 0.0006601 | Pa×s | 403.76 | Calculated Property |
| η | 0.0004396 | Pa×s | 436.87 | Calculated Property |
| η | 0.0003100 | Pa×s | 469.99 | Calculated Property |
| η | 0.0002289 | Pa×s | 503.10 | Calculated Property |
| η | 0.0001755 | Pa×s | 536.22 | Calculated Property |
| η | 0.0001388 | Pa×s | 569.34 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2,4-dimethylpent-3-yl ester.
Sources
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