- InChI
- InChI=1S/C18H28O2/c1-2-3-4-5-11-16-20-18(19)15-10-9-14-17-12-7-6-8-13-17/h6-8,12-13H,2-5,9-11,14-16H2,1H3
- InChI Key
- OSNYCQLSEGDSMO-UHFFFAOYSA-N
- Formula
- C18H28O2
- SMILES
- CCCCCCCOC(=O)CCCCc1ccccc1
- Molecular Weight1
- 276.42
- 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 | 0.8284 | Relay (1.0) Calculated Property | |
| ΔfG° | -97.28 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -485.38 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.90 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.66 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.28 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.913 | Crippen Calculated Property | |
| McVol | 248.160 | ml/mol | McGowan Calculated Property |
| Pc | 1467.98 | kPa | Joback Calculated Property |
| Inp | [2092.00; 2092.00] |
|
|
| Inp | 2092.00 | NIST | |
| Inp | 2092.00 | NIST | |
| Tboil | 613.12 | K | Relay (1.0) Calculated Property |
| Tc | 802.69 | K | Relay (1.0) Calculated Property |
| Tfus | 257.84 | K | Relay (1.0) Calculated Property |
| Vc | 0.940 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [346.41; 837.55] | 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 | -2.19700e+01 | |||
| Coefficient B | 1.58012e+00 | |||
| Coefficient C | -8.92000e-04 | |||
| Coefficient D | 1.71400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 346.41 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 432.99 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 510.30 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 578.89 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 639.29 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 692.06 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 737.72 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 776.83 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 809.93 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 837.55 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0021702; 0.0001313] | Pa×s | [361.37; 620.28] |
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 | -1.28531e+01 | |||
| Coefficient B | 2.42846e+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. | 361.37 | |||
| Temperature range, max. | 620.28 | |||
| η | 0.0021702 | Pa×s | 361.37 | Calculated Property |
| η | 0.0013222 | Pa×s | 390.14 | Calculated Property |
| η | 0.0008623 | Pa×s | 418.91 | Calculated Property |
| η | 0.0005941 | Pa×s | 447.67 | Calculated Property |
| η | 0.0004282 | Pa×s | 476.44 | Calculated Property |
| η | 0.0003203 | Pa×s | 505.21 | Calculated Property |
| η | 0.0002472 | Pa×s | 533.98 | Calculated Property |
| η | 0.0001959 | Pa×s | 562.75 | Calculated Property |
| η | 0.0001588 | Pa×s | 591.52 | Calculated Property |
| η | 0.0001313 | Pa×s | 620.28 | Calculated Property |
Similar Compounds
Find more compounds similar to 5-Phenylvaleric acid, heptyl ester.
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