- InChI
- InChI=1S/C13H26O2/c1-3-5-7-8-9-10-12-15-13(14)11-6-4-2/h3-12H2,1-2H3
- InChI Key
- OUYCCOBIJYUMAK-UHFFFAOYSA-N
- Formula
- C13H26O2
- SMILES
- CCCCCCCCOC(=O)CCCC
- Molecular Weight1
- 214.35
- CAS
- 5451-85-4
- Other Names
-
- Octyl pentanoate
- Pentanoic acid, octyl ester
- octyl valerate
- 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 | 0.7296 | Relay (1.0) Calculated Property | |
| ΔfG° | -251.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -631.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.47 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.35 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.080 | Crippen Calculated Property | |
| McVol | 201.470 | ml/mol | McGowan Calculated Property |
| Pc | 1651.11 | kPa | Joback Calculated Property |
| Inp | [1474.00; 1474.00] |
|
|
| Inp | 1474.00 | NIST | |
| Inp | 1474.00 | NIST | |
| Ip | [1719.00; 1719.00] |
|
|
| Ip | 1719.00 | NIST | |
| Ip | 1719.00 | NIST | |
| Tboil | [533.40; 534.75] | K |
|
| Tboil | 534.75 ± 0.30 | K | NIST |
| Tboil | 533.40 ± 2.00 | K | NIST |
| Tc | 704.73 | K | Relay (1.0) Calculated Property |
| Tfus | [230.85; 230.90] | K |
|
| Tfus | 230.85 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 230.90 ± 0.50 | K | NIST |
| Vc | 0.788 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [297.60; 698.12] | 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 | 1.64800e+01 | |||
| Coefficient B | 1.18404e+00 | |||
| Coefficient C | -5.88800e-04 | |||
| Coefficient D | 8.64000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 297.60 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 365.50 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 426.91 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 482.11 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 531.37 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 574.96 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 613.16 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 646.24 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 674.47 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 698.12 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0203670; 0.0002208] | Pa×s | [230.88; 505.02] |
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 | -1.22284e+01 | |||
| Coefficient B | 1.92424e+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. | 230.88 | |||
| Temperature range, max. | 505.02 | |||
| η | 0.0203670 | Pa×s | 230.88 | Calculated Property |
| η | 0.0077095 | Pa×s | 261.34 | Calculated Property |
| η | 0.0035744 | Pa×s | 291.80 | Calculated Property |
| η | 0.0019165 | Pa×s | 322.26 | Calculated Property |
| η | 0.0011443 | Pa×s | 352.72 | Calculated Property |
| η | 0.0007417 | Pa×s | 383.18 | Calculated Property |
| η | 0.0005124 | Pa×s | 413.64 | Calculated Property |
| η | 0.0003724 | Pa×s | 444.10 | Calculated Property |
| η | 0.0002820 | Pa×s | 474.56 | Calculated Property |
| η | 0.0002208 | Pa×s | 505.02 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [404.80; 566.21] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.51157e+01 | |||
| Coefficient B | -4.67070e+03 | |||
| Coefficient C | -8.98100e+01 | |||
| Temperature range, min. | 404.80 | |||
| Temperature range, max. | 566.21 | |||
| Pvap | 1.33 | kPa | 404.80 | Calculated Property |
| Pvap | 2.96 | kPa | 422.73 | Calculated Property |
| Pvap | 6.07 | kPa | 440.67 | Calculated Property |
| Pvap | 11.60 | kPa | 458.60 | Calculated Property |
| Pvap | 20.87 | kPa | 476.54 | Calculated Property |
| Pvap | 35.64 | kPa | 494.47 | Calculated Property |
| Pvap | 58.17 | kPa | 512.41 | Calculated Property |
| Pvap | 91.22 | kPa | 530.34 | Calculated Property |
| Pvap | 138.11 | kPa | 548.28 | Calculated Property |
| Pvap | 202.67 | kPa | 566.21 | Calculated Property |
Similar Compounds
Find more compounds similar to Valeric acid, octyl ester.
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
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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