- InChI
- InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+
- InChI Key
- YURNCBVQZBJDAJ-AATRIKPKSA-N
- Formula
- C7H12O2
- SMILES
- CCCCC=CC(=O)O
- Molecular Weight1
- 128.17
- CAS
- 18999-28-5
- Other Names
-
- Ethyl 2-heptenoate
- hept-2-enoic acid
- 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).
- 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 | 0.6754 | Relay (1.0) Calculated Property | |
| ΔfG° | -255.63 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -451.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.25 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.02 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.98 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.817 | Crippen Calculated Property | |
| McVol | 112.630 | ml/mol | McGowan Calculated Property |
| Pc | 3269.04 | kPa | Joback Calculated Property |
| Tboil | 499.70 | K | NIST |
| Tc | 669.39 | K | Relay (1.0) Calculated Property |
| Tfus | 254.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.407 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [153.60; 360.66] | 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 | -1.30570e+01 | |||
| Coefficient B | 7.39620e-01 | |||
| Coefficient C | -5.13400e-04 | |||
| Coefficient D | 1.47500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 153.60 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 190.88 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 223.50 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 251.94 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 276.65 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 298.10 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 316.76 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 333.10 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 347.58 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 360.66 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0068763; 0.0002608] | Pa×s | [254.15; 493.44] |
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 | -1.17266e+01 | |||
| Coefficient B | 1.71474e+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. | 254.15 | |||
| Temperature range, max. | 493.44 | |||
| η | 0.0068763 | Pa×s | 254.15 | Calculated Property |
| η | 0.0036295 | Pa×s | 280.74 | Calculated Property |
| η | 0.0021397 | Pa×s | 307.33 | Calculated Property |
| η | 0.0013722 | Pa×s | 333.91 | Calculated Property |
| η | 0.0009396 | Pa×s | 360.50 | Calculated Property |
| η | 0.0006777 | Pa×s | 387.09 | Calculated Property |
| η | 0.0005098 | Pa×s | 413.68 | Calculated Property |
| η | 0.0003969 | Pa×s | 440.27 | Calculated Property |
| η | 0.0003179 | Pa×s | 466.85 | Calculated Property |
| η | 0.0002608 | Pa×s | 493.44 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Heptenoic acid.
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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