- InChI
- InChI=1S/C54H90O12/c1-7-13-19-25-31-37-43(55)61-49-50(62-44(56)38-32-26-20-14-8-2)52(64-46(58)40-34-28-22-16-10-4)54(66-48(60)42-36-30-24-18-12-6)53(65-47(59)41-35-29-23-17-11-5)51(49)63-45(57)39-33-27-21-15-9-3/h7-42H2,1-6H3
- InChI Key
- ZYULWONIYVWSQP-UHFFFAOYSA-N
- Formula
- C54H90O12
- SMILES
-
CCCCCCCC(=O)Oc1c(OC(=O)CCCCCCC
)c(OC(=O)CCCCCCC)c(OC(=O)CCCCC CC)c(OC(=O)CCCCCCC)c1OC(=O)CCC CCCC - Molecular Weight1
- 931.30
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- S°solid,1 bar : Solid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 2.4783 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -2620.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 153.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 205.51 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.93 | eV | Relay (1.0) Calculated Property |
| log10WS | -12.46 | Relay (1.0) Calculated Property | |
| logPoct/wat | 15.282 | Crippen Calculated Property | |
| McVol | 792.600 | ml/mol | McGowan Calculated Property |
| Pc | 267.34 | kPa | Joback Calculated Property |
| S°solid,1 bar | 1514.20 | J/mol×K | NIST |
| Tboil | 886.07 | K | Relay (1.0) Calculated Property |
| Tc | 1072.07 | K | Relay (1.0) Calculated Property |
| Tfus | 373.56 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | 2131.30 | J/mol×K | 298.15 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1204.55; 2720.17] | 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 | 1.43846e+02 | |||
| Coefficient B | 4.42872e+00 | |||
| Coefficient C | -2.04220e-03 | |||
| Coefficient D | 1.89800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 1204.55 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 1463.43 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 1698.30 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 1909.74 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 2098.37 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 2264.77 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 2409.55 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 2533.31 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 2636.65 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 2720.17 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0000003; 2.2420601e-09] | Pa×s | [1041.34; 3335.72] |
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 | -2.21674e+01 | |||
| Coefficient B | 7.51052e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 1041.34 | |||
| Temperature range, max. | 3335.72 | |||
| η | 0.0000003 | Pa×s | 1041.34 | Calculated Property |
| η | 7.7462430e-08 | Pa×s | 1296.27 | Calculated Property |
| η | 2.9892053e-08 | Pa×s | 1551.20 | Calculated Property |
| η | 1.5092432e-08 | Pa×s | 1806.13 | Calculated Property |
| η | 9.0236788e-09 | Pa×s | 2061.06 | Calculated Property |
| η | 6.0420419e-09 | Pa×s | 2315.99 | Calculated Property |
| η | 4.3805725e-09 | Pa×s | 2570.92 | Calculated Property |
| η | 3.3656985e-09 | Pa×s | 2825.86 | Calculated Property |
| η | 2.7012305e-09 | Pa×s | 3080.79 | Calculated Property |
| η | 2.2420601e-09 | Pa×s | 3335.72 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene-hexa-n-octanoate.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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