- InChI
- InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-14-19-23-21(22)18-13-12-17-20-15-10-9-11-16-20/h9-11,15-16H,2-8,12-14,17-19H2,1H3
- InChI Key
- YBLXZQYXKMJFIF-UHFFFAOYSA-N
- Formula
- C21H34O2
- SMILES
- CCCCCCCCCCOC(=O)CCCCc1ccccc1
- Molecular Weight1
- 318.49
- 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 | 0.9397 | Relay (1.0) Calculated Property | |
| ΔfG° | -72.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -549.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 48.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.38 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.20 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.083 | Crippen Calculated Property | |
| McVol | 290.430 | ml/mol | McGowan Calculated Property |
| Pc | 1190.70 | kPa | Joback Calculated Property |
| Inp | [2402.00; 2402.00] |
|
|
| Inp | 2402.00 | NIST | |
| Inp | 2402.00 | NIST | |
| Tboil | 635.35 | K | Relay (1.0) Calculated Property |
| Tc | 827.95 | K | Relay (1.0) Calculated Property |
| Tfus | 273.64 | K | Relay (1.0) Calculated Property |
| Vc | 1.105 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [410.05; 992.32] | 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 | -2.46970e+01 | |||
| Coefficient B | 1.86512e+00 | |||
| Coefficient C | -1.05520e-03 | |||
| Coefficient D | 2.07100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 410.05 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 512.24 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 603.53 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 684.58 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 756.03 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 818.54 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 872.77 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 919.38 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 959.01 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 992.32 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0015831; 0.0000966] | Pa×s | [395.18; 667.21] |
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 | -1.33084e+01 | |||
| Coefficient B | 2.71094e+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. | 395.18 | |||
| Temperature range, max. | 667.21 | |||
| η | 0.0015831 | Pa×s | 395.18 | Calculated Property |
| η | 0.0009724 | Pa×s | 425.41 | Calculated Property |
| η | 0.0006371 | Pa×s | 455.63 | Calculated Property |
| η | 0.0004400 | Pa×s | 485.86 | Calculated Property |
| η | 0.0003174 | Pa×s | 516.08 | Calculated Property |
| η | 0.0002373 | Pa×s | 546.31 | Calculated Property |
| η | 0.0001830 | Pa×s | 576.53 | Calculated Property |
| η | 0.0001448 | Pa×s | 606.76 | Calculated Property |
| η | 0.0001171 | Pa×s | 636.99 | Calculated Property |
| η | 0.0000966 | Pa×s | 667.21 | Calculated Property |
Similar Compounds
Find more compounds similar to 5-Phenylvaleric acid, decyl ester.
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