- InChI
- InChI=1S/C8H16O3/c1-3-4-5-6-11-8(10)7(2)9/h7,9H,3-6H2,1-2H3
- InChI Key
- GXOHBWLPQHTYPF-UHFFFAOYSA-N
- Formula
- C8H16O3
- SMILES
- CCCCCOC(=O)C(C)O
- Molecular Weight1
- 160.21
- CAS
- 6382-06-5
- Other Names
-
- Lactic acid, amyl ester
- amyl lactate
- lactic acid, pentyl ester
- n-Amyl lactate
- pentyl 2-hydroxypropanoate
- pentyl lactate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- Tflash,cc : Flash Point (Closed Cup Method) (K).
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- NFPA Fire : NFPA Fire Rating.
- NFPA Health : NFPA Health Rating.
- NFPA Safety : NFPA Safety Rating.
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- n0 : Refractive Index.
- 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 | 0.7072 | Relay (1.0) Calculated Property | |
| Tflash,cc | 352.15 | K | NCMS SOLV-DB |
| ΔfH°gas | -707.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.12 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.895 | NCMS SOLV-DB | |
| McVol | 136.890 | ml/mol | McGowan Calculated Property |
| NFPA Fire | 2 | NCMS SOLV-DB | |
| NFPA Health | 1 | NCMS SOLV-DB | |
| NFPA Safety | 0 | NCMS SOLV-DB | |
| Pc | 2826.33 | kPa | Joback Calculated Property |
| Inp | [1075.00; 1097.00] |
|
|
| Inp | 1075.00 | NIST | |
| Inp | 1097.00 | NIST | |
| Inp | 1097.00 | NIST | |
| Inp | 1075.00 | NIST | |
| Ip | [1610.00; 1610.00] |
|
|
| Ip | 1610.00 | NIST | |
| Ip | 1610.00 | NIST | |
| Tboil | 385.15 | K | NCMS SOLV-DB |
| Tc | 657.72 | K | Relay (1.0) Calculated Property |
| Tfus | 251.00 ± 2.00 | K | NIST |
| Vc | 0.528 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [203.72; 459.37] | 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 | 2.46340e+01 | |||
| Coefficient B | 7.48940e-01 | |||
| Coefficient C | -3.50400e-04 | |||
| Coefficient D | 3.62000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 203.72 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 247.34 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 286.89 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 322.49 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 354.24 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 382.26 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 406.68 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 427.59 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 445.12 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 459.37 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0904223; 0.0001738] | Pa×s | [251.00; 491.10] |
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 | -1.51955e+01 | |||
| Coefficient B | 3.21085e+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. | 251.00 | |||
| Temperature range, max. | 491.10 | |||
| η | 0.0904223 | Pa×s | 251.00 | Calculated Property |
| η | 0.0264564 | Pa×s | 277.68 | Calculated Property |
| η | 0.0096018 | Pa×s | 304.35 | Calculated Property |
| η | 0.0041032 | Pa×s | 331.03 | Calculated Property |
| η | 0.0019905 | Pa×s | 357.71 | Calculated Property |
| η | 0.0010676 | Pa×s | 384.39 | Calculated Property |
| η | 0.0006208 | Pa×s | 411.06 | Calculated Property |
| η | 0.0003857 | Pa×s | 437.74 | Calculated Property |
| η | 0.0002531 | Pa×s | 464.42 | Calculated Property |
| η | 0.0001738 | Pa×s | 491.10 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-hydroxy-, pentyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Renewable platform chemicals: Evaluation of thermochemical data of alkyl lactates with complementary experimental and computational methods
- Joback Method
- McGowan Method
- NIST Webbook
- NCMS SOLV-DB
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