- InChI
- InChI=1S/C8H14O3/c1-4-10-7(3)6-8(9)11-5-2/h6H,4-5H2,1-3H3/b7-6+
- InChI Key
- ZOCYCSPSSNMXBU-VOTSOKGWSA-N
- Formula
- C8H14O3
- SMILES
- CCOC(=O)C=C(C)OCC
- Molecular Weight1
- 158.19
- CAS
- 998-91-4
- Other Names
-
- Crotonic acid, 3-ethoxy-, ethyl ester
- Ethyl 3-ethoxy-2-butenoate
- Ethyl 3-ethoxycrotonate
- 3-Ethoxy-2-butenoic acid ethyl ester
- Ethyl «beta»-ethoxy-crotonate
- Ethyl 3-ethoxybut-2-enoate
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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 | 0.5071 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -4501.65 | kJ/mol | NIST |
| ΔfG° | -327.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -622.54 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.04 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.81 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.45 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.490 | Crippen Calculated Property | |
| McVol | 132.590 | ml/mol | McGowan Calculated Property |
| Pc | 2654.29 | kPa | Joback Calculated Property |
| Tboil | 468.32 | K | Relay (1.0) Calculated Property |
| Tc | 644.79 | K | Relay (1.0) Calculated Property |
| Tfus | 234.34 | K | Relay (1.0) Calculated Property |
| Vc | 0.505 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 367.50 ± 1.50 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [193.08; 427.81] | 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 | 3.26520e+01 | |||
| Coefficient B | 6.65760e-01 | |||
| Coefficient C | -2.91900e-04 | |||
| Coefficient D | 2.13000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 193.08 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 232.59 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 268.59 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 301.14 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 330.30 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 356.16 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 378.77 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 398.21 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 414.53 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 427.81 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butenoic acid, 3-ethoxy-, ethyl ester.
Sources
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