- InChI
- InChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10)
- InChI Key
- UZNLHJCCGYKCIL-UHFFFAOYSA-N
- Formula
- C8H14O4
- SMILES
- CCOC(=O)CCCCC(=O)O
- Molecular Weight1
- 174.19
- CAS
- 626-86-8
- Other Names
-
- Adipic acid monoethyl ester
- Ethyl hydrogen adipate
- Hexanoic acid, monoethyl ester
- Mono ethyl adipate
- Monoethyl adipate
- Monoethyl hexanedioate
- Monoethyladipic acid ester
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.8005 | Relay (1.0) Calculated Property | |
| ΔfG° | -637.80 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -872.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.23 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.96 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.76 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.194 | Crippen Calculated Property | |
| McVol | 138.460 | ml/mol | McGowan Calculated Property |
| Pc | 2793.56 | kPa | Joback Calculated Property |
| Tboil | 538.64 | K | Relay (1.0) Calculated Property |
| Tc | 717.43 | K | Relay (1.0) Calculated Property |
| Tfus | 302.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.533 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 453.20 | K | 2.40 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [205.15; 450.95] | 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 | 2.56250e+01 | |||
| Coefficient B | 7.59820e-01 | |||
| Coefficient C | -3.89400e-04 | |||
| Coefficient D | 5.49000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 205.15 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 248.13 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 286.78 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 321.29 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 351.82 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 378.55 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 401.66 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 421.31 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 437.68 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 450.95 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0071218; 0.0002728] | Pa×s | [302.15; 542.97] |
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 | -1.22998e+01 | |||
| Coefficient B | 2.22238e+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. | 302.15 | |||
| Temperature range, max. | 542.97 | |||
| η | 0.0071218 | Pa×s | 302.15 | Calculated Property |
| η | 0.0039148 | Pa×s | 328.91 | Calculated Property |
| η | 0.0023547 | Pa×s | 355.67 | Calculated Property |
| η | 0.0015208 | Pa×s | 382.42 | Calculated Property |
| η | 0.0010400 | Pa×s | 409.18 | Calculated Property |
| η | 0.0007451 | Pa×s | 435.94 | Calculated Property |
| η | 0.0005549 | Pa×s | 462.70 | Calculated Property |
| η | 0.0004267 | Pa×s | 489.46 | Calculated Property |
| η | 0.0003373 | Pa×s | 516.22 | Calculated Property |
| η | 0.0002728 | Pa×s | 542.97 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanedioic acid, monoethyl ester.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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