- InChI
- InChI=1S/C21H32O4/c1-4-5-6-7-11-16-24-19(22)21(2,3)20(23)25-17-12-15-18-13-9-8-10-14-18/h8-10,13-14H,4-7,11-12,15-17H2,1-3H3
- InChI Key
- JPBMFFPSKJVVCN-UHFFFAOYSA-N
- Formula
- C21H32O4
- SMILES
-
CCCCCCCOC(=O)C(C)(C)C(=O)OCCCc
1ccccc1 - Molecular Weight1
- 348.48
- 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 | 0.9020 | Relay (1.0) Calculated Property | |
| ΔfG° | -379.55 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -840.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 45.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.95 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.13 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.702 | Crippen Calculated Property | |
| McVol | 297.870 | ml/mol | McGowan Calculated Property |
| Pc | 1210.67 | kPa | Joback Calculated Property |
| Inp | 2324.00 | NIST | |
| Tboil | 628.76 | K | Relay (1.0) Calculated Property |
| Tc | 835.62 | K | Relay (1.0) Calculated Property |
| Tfus | 270.34 | K | Relay (1.0) Calculated Property |
| Vc | 1.118 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [424.93; 1001.90] | 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 | -2.37610e+01 | |||
| Coefficient B | 1.93616e+00 | |||
| Coefficient C | -1.13240e-03 | |||
| Coefficient D | 2.21900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 424.93 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 529.31 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 621.98 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 703.65 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 775.01 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 836.78 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 889.65 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 934.33 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 971.51 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1001.90 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0009833; 0.0000534] | Pa×s | [439.93; 713.65] |
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 | -1.45194e+01 | |||
| Coefficient B | 3.34120e+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. | 439.93 | |||
| Temperature range, max. | 713.65 | |||
| η | 0.0009833 | Pa×s | 439.93 | Calculated Property |
| η | 0.0006018 | Pa×s | 470.34 | Calculated Property |
| η | 0.0003909 | Pa×s | 500.76 | Calculated Property |
| η | 0.0002668 | Pa×s | 531.17 | Calculated Property |
| η | 0.0001897 | Pa×s | 561.58 | Calculated Property |
| η | 0.0001398 | Pa×s | 592.00 | Calculated Property |
| η | 0.0001061 | Pa×s | 622.41 | Calculated Property |
| η | 0.0000826 | Pa×s | 652.82 | Calculated Property |
| η | 0.0000658 | Pa×s | 683.24 | Calculated Property |
| η | 0.0000534 | Pa×s | 713.65 | Calculated Property |
Similar Compounds
Find more compounds similar to Dimethylmalonic acid, heptyl 3-phenylpropyl ester.
Sources
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