- InChI
- InChI=1S/C31H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-34-29(32)31(2,3)30(33)35-27-22-25-28-23-19-18-20-24-28/h18-20,23-24H,4-17,21-22,25-27H2,1-3H3
- InChI Key
- XVWYNLMXRBAEBY-UHFFFAOYSA-N
- Formula
- C31H52O4
- SMILES
-
CCCCCCCCCCCCCCCCCOC(=O)C(C)(C)
C(=O)OCCCc1ccccc1 - Molecular Weight1
- 488.74
- 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 | 1.2694 | Relay (1.0) Calculated Property | |
| ΔfG° | -295.35 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1051.40 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 71.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 139.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.30 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.04 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.603 | Crippen Calculated Property | |
| McVol | 438.770 | ml/mol | McGowan Calculated Property |
| Pc | 680.29 | kPa | Joback Calculated Property |
| Inp | [3343.00; 3343.00] |
|
|
| Inp | 3343.00 | NIST | |
| Inp | 3343.00 | NIST | |
| Tboil | 696.80 | K | Relay (1.0) Calculated Property |
| Tc | 905.48 | K | Relay (1.0) Calculated Property |
| Tfus | 296.06 | K | Relay (1.0) Calculated Property |
| Vc | 1.664 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [637.07; 1517.81] | 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 | -3.28510e+01 | |||
| Coefficient B | 2.88616e+00 | |||
| Coefficient C | -1.67640e-03 | |||
| Coefficient D | 3.40900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 637.07 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 793.49 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 932.75 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 1055.94 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 1164.13 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1258.39 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1339.82 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1409.48 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1468.45 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1517.81 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0002201; 0.0000107] | Pa×s | [552.63; 905.38] |
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 | -1.61711e+01 | |||
| Coefficient B | 4.28280e+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. | 552.63 | |||
| Temperature range, max. | 905.38 | |||
| η | 0.0002201 | Pa×s | 552.63 | Calculated Property |
| η | 0.0001318 | Pa×s | 591.82 | Calculated Property |
| η | 0.0000841 | Pa×s | 631.02 | Calculated Property |
| η | 0.0000565 | Pa×s | 670.21 | Calculated Property |
| η | 0.0000397 | Pa×s | 709.41 | Calculated Property |
| η | 0.0000289 | Pa×s | 748.60 | Calculated Property |
| η | 0.0000218 | Pa×s | 787.80 | Calculated Property |
| η | 0.0000168 | Pa×s | 826.99 | Calculated Property |
| η | 0.0000133 | Pa×s | 866.19 | Calculated Property |
| η | 0.0000107 | Pa×s | 905.38 | Calculated Property |
Similar Compounds
Find more compounds similar to Dimethylmalonic acid, heptadecyl 3-phenylpropyl ester.
Sources
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