- InChI
- InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25-29-27(28)24-19-18-23-26-21-16-15-17-22-26/h15-17,21-22H,2-14,18-20,23-25H2,1H3
- InChI Key
- LJROKOFJSTZXQD-UHFFFAOYSA-N
- Formula
- C27H46O2
- SMILES
-
CCCCCCCCCCCCCCCCOC(=O)CCCCc1cc
ccc1 - Molecular Weight1
- 402.65
- 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 | 1.1513 | Relay (1.0) Calculated Property | |
| ΔfG° | -21.50 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -677.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 64.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 129.31 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.02 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.98 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.424 | Crippen Calculated Property | |
| McVol | 374.970 | ml/mol | McGowan Calculated Property |
| Pc | 828.59 | kPa | Joback Calculated Property |
| Inp | [3024.00; 3024.00] |
|
|
| Inp | 3024.00 | NIST | |
| Inp | 3024.00 | NIST | |
| Tboil | 675.12 | K | Relay (1.0) Calculated Property |
| Tc | 869.34 | K | Relay (1.0) Calculated Property |
| Tfus | 294.69 | K | Relay (1.0) Calculated Property |
| Vc | 1.435 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [537.33; 1301.87] | 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 | -3.01510e+01 | |||
| Coefficient B | 2.43512e+00 | |||
| Coefficient C | -1.38160e-03 | |||
| Coefficient D | 2.78500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 537.33 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 670.75 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 790.00 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 895.95 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 989.50 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1071.51 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1142.87 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1204.46 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1257.17 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1301.87 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0007545; 0.0000440] | Pa×s | [462.80; 773.27] |
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 | -1.42679e+01 | |||
| Coefficient B | 3.27590e+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. | 462.80 | |||
| Temperature range, max. | 773.27 | |||
| η | 0.0007545 | Pa×s | 462.80 | Calculated Property |
| η | 0.0004618 | Pa×s | 497.30 | Calculated Property |
| η | 0.0003012 | Pa×s | 531.79 | Calculated Property |
| η | 0.0002069 | Pa×s | 566.29 | Calculated Property |
| η | 0.0001485 | Pa×s | 600.79 | Calculated Property |
| η | 0.0001104 | Pa×s | 635.28 | Calculated Property |
| η | 0.0000847 | Pa×s | 669.78 | Calculated Property |
| η | 0.0000666 | Pa×s | 704.27 | Calculated Property |
| η | 0.0000536 | Pa×s | 738.77 | Calculated Property |
| η | 0.0000440 | Pa×s | 773.27 | Calculated Property |
Similar Compounds
Find more compounds similar to 5-Phenylvaleric acid, hexadecyl ester.
Sources
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