- InChI
- InChI=1S/C9H16O2/c1-3-5-6-8-11-9(10)7-4-2/h3H,1,4-8H2,2H3
- InChI Key
- DTGXDHGNUDOWJS-UHFFFAOYSA-N
- Formula
- C9H16O2
- SMILES
- C=CCCCOC(=O)CCC
- Molecular Weight1
- 156.22
- CAS
- 30563-31-6
- 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).
- Inp : Non-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 | 0.5244 | Relay (1.0) Calculated Property | |
| ΔfG° | -197.63 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -444.80 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.48 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.23 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.296 | Crippen Calculated Property | |
| McVol | 140.810 | ml/mol | McGowan Calculated Property |
| Pc | 2414.74 | kPa | Joback Calculated Property |
| Inp | [1045.00; 1070.00] |
|
|
| Inp | 1070.00 | NIST | |
| Inp | 1045.00 | NIST | |
| Inp | 1064.00 | NIST | |
| Inp | 1070.00 | NIST | |
| Inp | 1070.00 | NIST | |
| Tboil | 450.47 | K | Relay (1.0) Calculated Property |
| Tc | 642.50 | K | Relay (1.0) Calculated Property |
| Tfus | 194.56 | K | Relay (1.0) Calculated Property |
| Vc | 0.523 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [202.93; 463.25] | 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 | 1.71250e+01 | |||
| Coefficient B | 7.84020e-01 | |||
| Coefficient C | -3.94100e-04 | |||
| Coefficient D | 5.62000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 202.93 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 247.66 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 288.02 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 324.19 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 356.35 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 384.68 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 409.36 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 430.56 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 448.46 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 463.25 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0054330; 0.0002553] | Pa×s | [231.76; 444.03] |
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 | -1.16117e+01 | |||
| Coefficient B | 1.48244e+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. | 231.76 | |||
| Temperature range, max. | 444.03 | |||
| η | 0.0054330 | Pa×s | 231.76 | Calculated Property |
| η | 0.0030092 | Pa×s | 255.35 | Calculated Property |
| η | 0.0018419 | Pa×s | 278.93 | Calculated Property |
| η | 0.0012170 | Pa×s | 302.52 | Calculated Property |
| η | 0.0008539 | Pa×s | 326.10 | Calculated Property |
| η | 0.0006284 | Pa×s | 349.69 | Calculated Property |
| η | 0.0004807 | Pa×s | 373.27 | Calculated Property |
| η | 0.0003797 | Pa×s | 396.86 | Calculated Property |
| η | 0.0003079 | Pa×s | 420.44 | Calculated Property |
| η | 0.0002553 | Pa×s | 444.03 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 4-pentenyl ester.
Sources
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