- InChI
- InChI=1S/C18H18O12/c1-25-13(19)7-8(14(20)26-2)10(16(22)28-4)12(18(24)30-6)11(17(23)29-5)9(7)15(21)27-3/h1-6H3
- InChI Key
- BQLICNRRYLYEDI-UHFFFAOYSA-N
- Formula
- C18H18O12
- SMILES
-
COC(=O)c1c(C(=O)OC)c(C(=O)OC)c
(C(=O)OC)c(C(=O)OC)c1C(=O)OC - Molecular Weight1
- 426.33
- CAS
- 6237-59-8
- Other Names
-
- Hexamethyl benzenehexacarboxylate
- Hexamethyl mellitate
- Mellitic acid, hexamethyl ester
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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 | 1.1833 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -7544.80 ± 1.70 | kJ/mol | NIST |
| ΔfH°gas | -1890.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -2110.80 ± 1.90 | kJ/mol | NIST |
| ΔfusH° | 60.69 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 154.30 ± 1.20 | kJ/mol | NIST |
| ΔvapH° | 89.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.96 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.406 | Crippen Calculated Property | |
| McVol | 285.360 | ml/mol | McGowan Calculated Property |
| Pc | 1413.31 | kPa | Joback Calculated Property |
| Inp | [2535.00; 2535.00] |
|
|
| Inp | 2535.00 | NIST | |
| Inp | 2535.00 | NIST | |
| Tboil | 660.73 | K | Relay (1.0) Calculated Property |
| Tc | 920.32 | K | Relay (1.0) Calculated Property |
| Tfus | 463.70 ± 0.20 | K | NIST |
| Vc | 1.069 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 22.50 | kJ/mol | 463.70 | NIST |
| ΔsubH | 140.70 ± 1.10 | kJ/mol | 412.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [440.85; 862.89] | 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 | 1.76570e+02 | |||
| Coefficient B | 1.00872e+00 | |||
| Coefficient C | -8.38000e-05 | |||
| Coefficient D | -2.38600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 440.85 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 512.38 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 579.51 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 641.49 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 697.56 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 746.97 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 788.96 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 822.78 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 847.68 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 862.89 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0010097; 0.0000161] | Pa×s | [463.70; 868.16] |
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 | -1.57848e+01 | |||
| Coefficient B | 4.12076e+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. | 463.70 | |||
| Temperature range, max. | 868.16 | |||
| η | 0.0010097 | Pa×s | 463.70 | Calculated Property |
| η | 0.0004605 | Pa×s | 508.64 | Calculated Property |
| η | 0.0002385 | Pa×s | 553.58 | Calculated Property |
| η | 0.0001364 | Pa×s | 598.52 | Calculated Property |
| η | 0.0000843 | Pa×s | 643.46 | Calculated Property |
| η | 0.0000555 | Pa×s | 688.40 | Calculated Property |
| η | 0.0000385 | Pa×s | 733.34 | Calculated Property |
| η | 0.0000278 | Pa×s | 778.28 | Calculated Property |
| η | 0.0000208 | Pa×s | 823.22 | Calculated Property |
| η | 0.0000161 | Pa×s | 868.16 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenehexacarboxylic acid, hexamethyl ester.
Sources
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