- InChI
- InChI=1S/C21H28O4/c1-2-3-15-24-20(22)18-13-7-8-14-19(18)21(23)25-16-9-12-17-10-5-4-6-11-17/h4-8,10-11,18-19H,2-3,9,12-16H2,1H3
- InChI Key
- MVQIXQSCRIFICV-UHFFFAOYSA-N
- Formula
- C21H28O4
- SMILES
-
CCCCOC(=O)C1CC=CCC1C(=O)OCCCc1
ccccc1 - Molecular Weight1
- 344.45
- 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 | 0.7759 | Relay (1.0) Calculated Property | |
| ΔfG° | -335.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -677.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.64 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.67 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.088 | Crippen Calculated Property | |
| McVol | 282.710 | ml/mol | McGowan Calculated Property |
| Pc | 1387.11 | kPa | Joback Calculated Property |
| Inp | [2525.00; 2525.00] |
|
|
| Inp | 2525.00 | NIST | |
| Inp | 2525.00 | NIST | |
| Tboil | 656.84 | K | Relay (1.0) Calculated Property |
| Tc | 870.80 | K | Relay (1.0) Calculated Property |
| Tfus | 301.83 | K | Relay (1.0) Calculated Property |
| Vc | 1.014 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [384.06; 960.87] | 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 | -5.11740e+01 | |||
| Coefficient B | 1.84992e+00 | |||
| Coefficient C | -9.73480e-04 | |||
| Coefficient D | 1.35600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 384.06 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 487.45 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 580.02 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 662.18 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 734.38 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 797.04 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 850.59 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 895.46 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 932.08 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 960.87 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0011441; 0.0000840] | Pa×s | [441.41; 735.86] |
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 | -1.33010e+01 | |||
| Coefficient B | 2.88148e+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. | 441.41 | |||
| Temperature range, max. | 735.86 | |||
| η | 0.0011441 | Pa×s | 441.41 | Calculated Property |
| η | 0.0007292 | Pa×s | 474.13 | Calculated Property |
| η | 0.0004926 | Pa×s | 506.84 | Calculated Property |
| η | 0.0003489 | Pa×s | 539.56 | Calculated Property |
| η | 0.0002571 | Pa×s | 572.28 | Calculated Property |
| η | 0.0001958 | Pa×s | 604.99 | Calculated Property |
| η | 0.0001534 | Pa×s | 637.71 | Calculated Property |
| η | 0.0001230 | Pa×s | 670.42 | Calculated Property |
| η | 0.0001007 | Pa×s | 703.14 | Calculated Property |
| η | 0.0000840 | Pa×s | 735.86 | Calculated Property |
Similar Compounds
Find more compounds similar to cis-Cyclohex-4-en-1,2-dicarboxylic acid, butyl 3-phenylpropyl ester.
Sources
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