- InChI
- InChI=1S/C12H24O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h11H,4-10H2,1-3H3
- InChI Key
- AFCXVDRTNQNGHS-UHFFFAOYSA-N
- Formula
- C12H24O2
- SMILES
- CCCCCCC(=O)OCCC(C)C
- Molecular Weight1
- 200.32
- CAS
- 109-25-1
- Other Names
-
- iso-Amyl n-heptanoate
- 3-Methylbutyl heptanoate
- 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.
- 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 | 0.6536 | Relay (1.0) Calculated Property | |
| ΔfG° | -262.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -620.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.97 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.65 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.86 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.546 | Crippen Calculated Property | |
| McVol | 187.380 | ml/mol | McGowan Calculated Property |
| Pc | 1800.03 | kPa | Joback Calculated Property |
| Inp | [1333.00; 1334.00] |
|
|
| Inp | 1333.00 | NIST | |
| Inp | 1334.00 | NIST | |
| Inp | 1334.00 | NIST | |
| Inp | 1333.00 | NIST | |
| I | [1548.00; 1552.00] |
|
|
| I | 1548.00 | NIST | |
| I | 1552.00 | NIST | |
| I | 1548.00 | NIST | |
| I | 1552.00 | NIST | |
| Tboil | 499.14 | K | Relay (1.0) Calculated Property |
| Tc | 677.43 | K | Relay (1.0) Calculated Property |
| Tfus | 208.67 | K | Relay (1.0) Calculated Property |
| Vc | 0.718 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [276.07; 647.07] | 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 | 1.57070e+01 | |||
| Coefficient B | 1.09496e+00 | |||
| Coefficient C | -5.37600e-04 | |||
| Coefficient D | 7.40000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 276.07 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 339.07 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 396.08 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 447.33 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 493.06 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 533.51 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 568.89 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 599.46 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 625.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 647.07 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0079988; 0.0002180] | Pa×s | [252.33; 491.52] |
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 | -1.22311e+01 | |||
| Coefficient B | 1.86790e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 252.33 | |||
| Temperature range, max. | 491.52 | |||
| η | 0.0079988 | Pa×s | 252.33 | Calculated Property |
| η | 0.0039507 | Pa×s | 278.91 | Calculated Property |
| η | 0.0022062 | Pa×s | 305.48 | Calculated Property |
| η | 0.0013524 | Pa×s | 332.06 | Calculated Property |
| η | 0.0008914 | Pa×s | 358.64 | Calculated Property |
| η | 0.0006223 | Pa×s | 385.21 | Calculated Property |
| η | 0.0004551 | Pa×s | 411.79 | Calculated Property |
| η | 0.0003457 | Pa×s | 438.37 | Calculated Property |
| η | 0.0002709 | Pa×s | 464.94 | Calculated Property |
| η | 0.0002180 | Pa×s | 491.52 | Calculated Property |
Similar Compounds
Find more compounds similar to Heptanoic acid, 3-methylbutyl ester.
Sources
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