- InChI
- InChI=1S/C23H44O4/c1-5-6-7-11-18-26-22(24)15-9-8-10-16-23(25)27-19-17-21(4)14-12-13-20(2)3/h20-21H,5-19H2,1-4H3
- InChI Key
- YEMOAPQHCXIQDQ-UHFFFAOYSA-N
- Formula
- C23H44O4
- SMILES
-
CCCCCCOC(=O)CCCCCC(=O)OCCC(C)C
CCC(C)C - Molecular Weight1
- 384.59
- 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 | 1.0700 | Relay (1.0) Calculated Property | |
| ΔfG° | -482.84 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1153.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 57.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 105.29 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.32 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.91 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.456 | Crippen Calculated Property | |
| McVol | 349.810 | ml/mol | McGowan Calculated Property |
| Pc | 865.05 | kPa | Joback Calculated Property |
| Inp | [2564.00; 2564.00] |
|
|
| Inp | 2564.00 | NIST | |
| Inp | 2564.00 | NIST | |
| Tboil | 632.40 | K | Relay (1.0) Calculated Property |
| Tc | 801.15 | K | Relay (1.0) Calculated Property |
| Tfus | 249.50 | K | Relay (1.0) Calculated Property |
| Vc | 1.327 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [525.44; 1223.21] | 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 | 2.94350e+01 | |||
| Coefficient B | 2.09108e+00 | |||
| Coefficient C | -1.04460e-03 | |||
| Coefficient D | 1.47300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 525.44 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 644.99 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 752.95 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 849.78 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 935.96 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1011.93 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1078.18 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1135.17 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1183.36 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1223.21 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0016357; 0.0000432] | Pa×s | [403.63; 721.24] |
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 | -1.46688e+01 | |||
| Coefficient B | 3.33120e+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. | 403.63 | |||
| Temperature range, max. | 721.24 | |||
| η | 0.0016357 | Pa×s | 403.63 | Calculated Property |
| η | 0.0008424 | Pa×s | 438.92 | Calculated Property |
| η | 0.0004789 | Pa×s | 474.21 | Calculated Property |
| η | 0.0002944 | Pa×s | 509.50 | Calculated Property |
| η | 0.0001927 | Pa×s | 544.79 | Calculated Property |
| η | 0.0001329 | Pa×s | 580.08 | Calculated Property |
| η | 0.0000956 | Pa×s | 615.37 | Calculated Property |
| η | 0.0000713 | Pa×s | 650.66 | Calculated Property |
| η | 0.0000548 | Pa×s | 685.95 | Calculated Property |
| η | 0.0000432 | Pa×s | 721.24 | Calculated Property |
Similar Compounds
Find more compounds similar to Pimelic acid, 3,7-dimethyloctyl hexyl ester.
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