- InChI
- InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-14-20-24-22(23)19-15-18-21-16-12-11-13-17-21/h11-13,16-17H,2-10,14-15,18-20H2,1H3
- InChI Key
- YJLODNCCNAKLHX-UHFFFAOYSA-N
- Formula
- C22H36O2
- SMILES
- CCCCCCCCCCCCOC(=O)CCCc1ccccc1
- Molecular Weight1
- 332.53
- 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 | 0.9744 | Relay (1.0) Calculated Property | |
| ΔfG° | -63.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -572.05 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 51.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.75 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.82 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.48 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.473 | Crippen Calculated Property | |
| McVol | 304.520 | ml/mol | McGowan Calculated Property |
| Pc | 1115.57 | kPa | Joback Calculated Property |
| Inp | [2507.00; 2507.00] |
|
|
| Inp | 2507.00 | NIST | |
| Inp | 2507.00 | NIST | |
| Tboil | 641.02 | K | Relay (1.0) Calculated Property |
| Tc | 836.99 | K | Relay (1.0) Calculated Property |
| Tfus | 284.63 | K | Relay (1.0) Calculated Property |
| Vc | 1.160 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [431.27; 1043.91] | 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 | -2.56060e+01 | |||
| Coefficient B | 1.96012e+00 | |||
| Coefficient C | -1.10960e-03 | |||
| Coefficient D | 2.19000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 431.27 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 538.66 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 634.61 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 719.81 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 794.94 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 860.70 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 917.79 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 966.89 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1008.70 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1043.91 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0014119; 0.0000860] | Pa×s | [406.45; 683.63] |
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 | -1.34643e+01 | |||
| Coefficient B | 2.80510e+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. | 406.45 | |||
| Temperature range, max. | 683.63 | |||
| η | 0.0014119 | Pa×s | 406.45 | Calculated Property |
| η | 0.0008683 | Pa×s | 437.25 | Calculated Property |
| η | 0.0005693 | Pa×s | 468.05 | Calculated Property |
| η | 0.0003932 | Pa×s | 498.84 | Calculated Property |
| η | 0.0002836 | Pa×s | 529.64 | Calculated Property |
| η | 0.0002120 | Pa×s | 560.44 | Calculated Property |
| η | 0.0001633 | Pa×s | 591.24 | Calculated Property |
| η | 0.0001291 | Pa×s | 622.03 | Calculated Property |
| η | 0.0001044 | Pa×s | 652.83 | Calculated Property |
| η | 0.0000860 | Pa×s | 683.63 | Calculated Property |
Similar Compounds
Find more compounds similar to Butyric acid, 4-phenyl-, dodecyl ester.
Sources
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