- InChI
- InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4-
- InChI Key
- OAPHLAAOJMTMLY-GQCTYLIASA-N
- Formula
- C7H12O2
- SMILES
- C/C=C(\C)C(=O)OCC
- Molecular Weight1
- 128.17
- CAS
- 5837-78-5
- ω : Acentric Factor.
- 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).
- Pvap : Vapor pressure (kPa).
- I : 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 | 0.3964 | Relay (1.0) Calculated Property | |
| ΔfG° | -230.64 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -406.83 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.21 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.516 | Crippen Calculated Property | |
| McVol | 112.630 | ml/mol | McGowan Calculated Property |
| Pc | 2992.59 | kPa | Joback Calculated Property |
| I | [1239.00; 1239.00] |
|
|
| I | 1239.00 | NIST | |
| I | 1239.00 | NIST | |
| Tboil | 422.86 | K | Relay (1.0) Calculated Property |
| Tc | 616.93 | K | Relay (1.0) Calculated Property |
| Tfus | 202.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.419 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [156.46; 357.72] | 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 | 8.06100e+00 | |||
| Coefficient B | 6.33960e-01 | |||
| Coefficient C | -3.48500e-04 | |||
| Coefficient D | 6.42000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 156.46 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 191.57 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 223.01 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 251.00 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 275.73 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 297.42 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 316.26 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 332.45 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 346.20 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 357.72 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [324.02; 443.24] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.64182e+01 | |||
| Coefficient B | -4.25147e+03 | |||
| Coefficient C | -6.04540e+01 | |||
| Temperature range, min. | 324.02 | |||
| Temperature range, max. | 443.24 | |||
| Pvap | 1.33 | kPa | 324.02 | Calculated Property |
| Pvap | 2.88 | kPa | 337.27 | Calculated Property |
| Pvap | 5.82 | kPa | 350.51 | Calculated Property |
| Pvap | 11.03 | kPa | 363.76 | Calculated Property |
| Pvap | 19.84 | kPa | 377.01 | Calculated Property |
| Pvap | 34.02 | kPa | 390.25 | Calculated Property |
| Pvap | 55.97 | kPa | 403.50 | Calculated Property |
| Pvap | 88.73 | kPa | 416.75 | Calculated Property |
| Pvap | 136.10 | kPa | 429.99 | Calculated Property |
| Pvap | 202.65 | kPa | 443.24 | Calculated Property |
Similar Compounds
Find more compounds similar to Ethyl trans-2-methyl-2-butenoate.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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