- InChI
- InChI=1S/C33H56O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28-36-31(34)33(5-2,6-3)32(35)37-29-24-27-30-25-21-20-22-26-30/h20-22,25-26H,4-19,23-24,27-29H2,1-3H3
- InChI Key
- HHPFUJUKNXNSRG-UHFFFAOYSA-N
- Formula
- C33H56O4
- SMILES
-
CCCCCCCCCCCCCCCCCOC(=O)C(CC)(C
C)C(=O)OCCCc1ccccc1 - Molecular Weight1
- 516.80
- 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 | 1.3196 | Relay (1.0) Calculated Property | |
| ΔfG° | -278.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1065.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 76.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 148.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.40 | Relay (1.0) Calculated Property | |
| logPoct/wat | 9.383 | Crippen Calculated Property | |
| McVol | 466.950 | ml/mol | McGowan Calculated Property |
| Pc | 616.95 | kPa | Joback Calculated Property |
| Inp | [3530.00; 3530.00] |
|
|
| Inp | 3530.00 | NIST | |
| Inp | 3530.00 | NIST | |
| Tboil | 718.77 | K | Relay (1.0) Calculated Property |
| Tc | 923.55 | K | Relay (1.0) Calculated Property |
| Tfus | 303.32 | K | Relay (1.0) Calculated Property |
| Vc | 1.733 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [679.49; 1620.99] | 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 | -3.46690e+01 | |||
| Coefficient B | 3.07616e+00 | |||
| Coefficient C | -1.78520e-03 | |||
| Coefficient D | 3.64700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 679.49 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 846.32 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 994.91 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 1126.40 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 1241.95 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1342.72 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1429.85 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1504.50 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1567.83 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1620.99 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0001601; 0.0000073] | Pa×s | [575.17; 953.42] |
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 | -1.65133e+01 | |||
| Coefficient B | 4.47112e+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. | 575.17 | |||
| Temperature range, max. | 953.42 | |||
| η | 0.0001601 | Pa×s | 575.17 | Calculated Property |
| η | 0.0000943 | Pa×s | 617.20 | Calculated Property |
| η | 0.0000594 | Pa×s | 659.23 | Calculated Property |
| η | 0.0000396 | Pa×s | 701.25 | Calculated Property |
| η | 0.0000276 | Pa×s | 743.28 | Calculated Property |
| η | 0.0000200 | Pa×s | 785.31 | Calculated Property |
| η | 0.0000150 | Pa×s | 827.34 | Calculated Property |
| η | 0.0000115 | Pa×s | 869.36 | Calculated Property |
| η | 0.0000091 | Pa×s | 911.39 | Calculated Property |
| η | 0.0000073 | Pa×s | 953.42 | Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, heptadecyl 3-phenylpropyl ester.
Sources
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