- InChI
- InChI=1S/C29H46O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-25-33-29(31)27-22-20-26(21-23-27)28(30)32-24-6-4-2/h4,20-23H,2-3,5-19,24-25H2,1H3
- InChI Key
- FBLDAZGXKJLTHO-UHFFFAOYSA-N
- Formula
- C29H46O4
- SMILES
-
C=CCCOC(=O)c1ccc(C(=O)OCCCCCCC
CCCCCCCCCC)cc1 - Molecular Weight1
- 458.67
- 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 | 1.2999 | Relay (1.0) Calculated Property | |
| ΔfG° | -236.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -927.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 71.98 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 136.06 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.61 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.448 | Crippen Calculated Property | |
| McVol | 406.290 | ml/mol | McGowan Calculated Property |
| Pc | 757.23 | kPa | Joback Calculated Property |
| Inp | [3501.00; 3501.00] |
|
|
| Inp | 3501.00 | NIST | |
| Inp | 3501.00 | NIST | |
| Tboil | 723.55 | K | Relay (1.0) Calculated Property |
| Tc | 904.81 | K | Relay (1.0) Calculated Property |
| Tfus | 298.96 | K | Relay (1.0) Calculated Property |
| Vc | 1.522 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [588.84; 1381.61] | 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 | 4.74800e+00 | |||
| Coefficient B | 2.49082e+00 | |||
| Coefficient C | -1.35166e-03 | |||
| Coefficient D | 2.37700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 588.84 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 727.30 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 851.41 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 961.92 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 1059.59 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1145.17 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1219.41 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1283.06 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1336.88 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1381.61 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0002945; 0.0000212] | Pa×s | [538.43; 866.82] |
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 | -1.50716e+01 | |||
| Coefficient B | 3.73752e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 538.43 | |||
| Temperature range, max. | 866.82 | |||
| η | 0.0002945 | Pa×s | 538.43 | Calculated Property |
| η | 0.0001896 | Pa×s | 574.92 | Calculated Property |
| η | 0.0001286 | Pa×s | 611.40 | Calculated Property |
| η | 0.0000912 | Pa×s | 647.89 | Calculated Property |
| η | 0.0000670 | Pa×s | 684.38 | Calculated Property |
| η | 0.0000508 | Pa×s | 720.87 | Calculated Property |
| η | 0.0000396 | Pa×s | 757.35 | Calculated Property |
| η | 0.0000316 | Pa×s | 793.84 | Calculated Property |
| η | 0.0000257 | Pa×s | 830.33 | Calculated Property |
| η | 0.0000212 | Pa×s | 866.82 | Calculated Property |
Similar Compounds
Find more compounds similar to Terephthalic acid, but-3-enyl heptadecyl ester.
Sources
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