- InChI
- InChI=1S/C27H44O4/c1-4-5-6-7-8-9-10-11-12-13-17-22-30-25(28)27(2,3)26(29)31-23-18-21-24-19-15-14-16-20-24/h14-16,19-20H,4-13,17-18,21-23H2,1-3H3
- InChI Key
- QYCUHUBRYOEMAF-UHFFFAOYSA-N
- Formula
- C27H44O4
- SMILES
-
CCCCCCCCCCCCCOC(=O)C(C)(C)C(=O
)OCCCc1ccccc1 - Molecular Weight1
- 432.64
- 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 | 1.1263 | Relay (1.0) Calculated Property | |
| ΔfG° | -329.03 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -967.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 61.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 123.64 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.14 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.92 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.043 | Crippen Calculated Property | |
| McVol | 382.410 | ml/mol | McGowan Calculated Property |
| Pc | 840.16 | kPa | Joback Calculated Property |
| Inp | 2927.00 | NIST | |
| Tboil | 670.56 | K | Relay (1.0) Calculated Property |
| Tc | 879.25 | K | Relay (1.0) Calculated Property |
| Tfus | 287.12 | K | Relay (1.0) Calculated Property |
| Vc | 1.446 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [552.21; 1311.45] | 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 | -2.92150e+01 | |||
| Coefficient B | 2.50616e+00 | |||
| Coefficient C | -1.45880e-03 | |||
| Coefficient D | 2.93300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 552.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 687.81 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 808.44 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 915.02 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 1008.48 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1089.75 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1159.75 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1219.42 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1269.67 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1311.44 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0004093; 0.0000218] | Pa×s | [507.55; 820.36] |
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 | -1.54971e+01 | |||
| Coefficient B | 3.90616e+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. | 507.55 | |||
| Temperature range, max. | 820.36 | |||
| η | 0.0004093 | Pa×s | 507.55 | Calculated Property |
| η | 0.0002500 | Pa×s | 542.31 | Calculated Property |
| η | 0.0001620 | Pa×s | 577.06 | Calculated Property |
| η | 0.0001103 | Pa×s | 611.82 | Calculated Property |
| η | 0.0000782 | Pa×s | 646.58 | Calculated Property |
| η | 0.0000575 | Pa×s | 681.33 | Calculated Property |
| η | 0.0000435 | Pa×s | 716.09 | Calculated Property |
| η | 0.0000338 | Pa×s | 750.85 | Calculated Property |
| η | 0.0000269 | Pa×s | 785.61 | Calculated Property |
| η | 0.0000218 | Pa×s | 820.36 | Calculated Property |
Similar Compounds
Find more compounds similar to Dimethylmalonic acid, 3-phenylpropyl tridecyl ester.
Sources
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