- InChI
- InChI=1S/C16H24O2/c1-3-9-14(2)18-16(17)13-8-7-12-15-10-5-4-6-11-15/h4-6,10-11,14H,3,7-9,12-13H2,1-2H3
- InChI Key
- UZVOMTSKPPMVGR-UHFFFAOYSA-N
- Formula
- C16H24O2
- SMILES
- CCCC(C)OC(=O)CCCCc1ccccc1
- Molecular Weight1
- 248.37
- 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 | 0.7004 | Relay (1.0) Calculated Property | |
| ΔfG° | -116.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -462.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.24 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.131 | Crippen Calculated Property | |
| McVol | 219.980 | ml/mol | McGowan Calculated Property |
| Pc | 1721.73 | kPa | Joback Calculated Property |
| Inp | [1800.00; 1800.00] |
|
|
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Tboil | 569.90 | K | Relay (1.0) Calculated Property |
| Tc | 771.39 | K | Relay (1.0) Calculated Property |
| Tfus | 230.49 | K | Relay (1.0) Calculated Property |
| Vc | 0.821 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [303.67; 734.91] | 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 | -2.18340e+01 | |||
| Coefficient B | 1.39604e+00 | |||
| Coefficient C | -7.86400e-04 | |||
| Coefficient D | 1.47100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 303.67 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 380.14 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 448.39 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 508.88 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 562.07 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 608.44 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 648.44 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 682.54 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 711.21 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 734.91 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0034767; 0.0001430] | Pa×s | [323.83; 592.64] |
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 | -1.26961e+01 | |||
| Coefficient B | 2.27796e+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. | 323.83 | |||
| Temperature range, max. | 592.64 | |||
| η | 0.0034767 | Pa×s | 323.83 | Calculated Property |
| η | 0.0019195 | Pa×s | 353.70 | Calculated Property |
| η | 0.0011625 | Pa×s | 383.56 | Calculated Property |
| η | 0.0007569 | Pa×s | 413.43 | Calculated Property |
| η | 0.0005222 | Pa×s | 443.30 | Calculated Property |
| η | 0.0003775 | Pa×s | 473.17 | Calculated Property |
| η | 0.0002837 | Pa×s | 503.03 | Calculated Property |
| η | 0.0002201 | Pa×s | 532.90 | Calculated Property |
| η | 0.0001754 | Pa×s | 562.77 | Calculated Property |
| η | 0.0001430 | Pa×s | 592.64 | Calculated Property |
Similar Compounds
Find more compounds similar to 5-Phenylvaleric acid, pent-2-yl ester.
Sources
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