- InChI
- InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
- InChI Key
- NIONDZDPPYHYKY-SNAWJCMRSA-N
- Formula
- C6H10O2
- SMILES
- CCC/C=C/C(=O)O
- Molecular Weight1
- 114.14
- CAS
- 13419-69-7
- Other Names
-
- (2E)-2-Hexenoic acid
- (2E)-Hexenoic acid
- (E)-2-Hexenoic acid
- 2-Hexenoic acid, trans-
- trans-2-Hexenoic acid
- trans-hex-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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : 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 | 0.6325 | Relay (1.0) Calculated Property | |
| ΔfG° | -264.05 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -423.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.65 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.99 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.64 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.427 | Crippen Calculated Property | |
| McVol | 98.540 | ml/mol | McGowan Calculated Property |
| Pc | 3659.77 | kPa | Joback Calculated Property |
| Inp | [1042.00; 1047.00] |
|
|
| Inp | 1042.00 | NIST | |
| Inp | 1047.00 | NIST | |
| Inp | 1047.00 | NIST | |
| Inp | 1042.00 | NIST | |
| Ip | [1922.00; 2002.00] |
|
|
| Ip | 1933.00 | NIST | |
| Ip | 1941.00 | NIST | |
| Ip | 1983.00 | NIST | |
| Ip | 1951.00 | NIST | |
| Ip | 1967.00 | NIST | |
| Ip | 1967.00 | NIST | |
| Ip | 1938.00 | NIST | |
| Ip | Outlier 2002.00 | NIST | |
| Ip | 1967.00 | NIST | |
| Ip | 1962.00 | NIST | |
| Ip | 1970.00 | NIST | |
| Ip | 1969.00 | NIST | |
| Ip | 1971.00 | NIST | |
| Ip | 1922.00 | NIST | |
| Ip | 1951.00 | NIST | |
| Ip | 1967.00 | NIST | |
| Ip | 1922.00 | NIST | |
| Tboil | 490.20 | K | NIST |
| Tc | 658.97 | K | Relay (1.0) Calculated Property |
| Tfus | [306.15; 307.65] | K |
|
| Tfus | 306.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 307.65 ± 1.00 | K | NIST |
| Vc | 0.351 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [132.38; 309.07] | 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 | -1.21480e+01 | |||
| Coefficient B | 6.44620e-01 | |||
| Coefficient C | -4.59000e-04 | |||
| Coefficient D | 1.35600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 132.38 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 164.46 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 192.43 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 216.71 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 237.74 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 255.94 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 271.74 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 285.58 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 297.88 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 309.07 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0017241; 0.0002582] | Pa×s | [306.90; 479.21] |
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 | -1.16435e+01 | |||
| Coefficient B | 1.62058e+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. | 306.90 | |||
| Temperature range, max. | 479.21 | |||
| η | 0.0017241 | Pa×s | 306.90 | Calculated Property |
| η | 0.0012644 | Pa×s | 326.05 | Calculated Property |
| η | 0.0009598 | Pa×s | 345.19 | Calculated Property |
| η | 0.0007500 | Pa×s | 364.34 | Calculated Property |
| η | 0.0006006 | Pa×s | 383.48 | Calculated Property |
| η | 0.0004913 | Pa×s | 402.63 | Calculated Property |
| η | 0.0004092 | Pa×s | 421.77 | Calculated Property |
| η | 0.0003463 | Pa×s | 440.92 | Calculated Property |
| η | 0.0002972 | Pa×s | 460.06 | Calculated Property |
| η | 0.0002582 | Pa×s | 479.21 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [374.12; 517.77] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.56880e+01 | |||
| Coefficient B | -4.56942e+03 | |||
| Coefficient C | -7.74120e+01 | |||
| Temperature range, min. | 374.12 | |||
| Temperature range, max. | 517.77 | |||
| Pvap | 1.33 | kPa | 374.12 | Calculated Property |
| Pvap | 2.93 | kPa | 390.08 | Calculated Property |
| Pvap | 5.95 | kPa | 406.04 | Calculated Property |
| Pvap | 11.33 | kPa | 422.00 | Calculated Property |
| Pvap | 20.38 | kPa | 437.96 | Calculated Property |
| Pvap | 34.88 | kPa | 453.93 | Calculated Property |
| Pvap | 57.13 | kPa | 469.89 | Calculated Property |
| Pvap | 90.05 | kPa | 485.85 | Calculated Property |
| Pvap | 137.16 | kPa | 501.81 | Calculated Property |
| Pvap | 202.63 | kPa | 517.77 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Hexenoic acid, (E)-.
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
- The Yaws Handbook of Vapor Pressure
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