- InChI
- InChI=1S/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3
- InChI Key
- UBLAMKHIFZBBSS-UHFFFAOYSA-N
- Formula
- C10H20O2
- SMILES
- CCCCC(=O)OCCC(C)C
- Molecular Weight1
- 172.26
- CAS
- 2050-09-1
- Other Names
-
- 3-Methylbutyl pentanoate
- 3-methylbutyl valerate
- Isopentyl pentanoate
- Isopentyl valerate
- Valeric acid, 3-methylbutyl ester
- iso-Amyl N-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.
- 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 | 0.5790 | Relay (1.0) Calculated Property | |
| ΔfG° | -279.49 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -579.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.75 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.96 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.766 | Crippen Calculated Property | |
| McVol | 159.200 | ml/mol | McGowan Calculated Property |
| Pc | 2133.46 | kPa | Joback Calculated Property |
| Inp | [1090.00; 1152.00] |
|
|
| Inp | 1132.00 | NIST | |
| Inp | 1134.00 | NIST | |
| Inp | 1132.00 | NIST | |
| Inp | 1108.00 | NIST | |
| Inp | 1106.00 | NIST | |
| Inp | Outlier 1090.00 | NIST | |
| Inp | 1104.00 | NIST | |
| Inp | 1152.00 | NIST | |
| Inp | 1152.00 | NIST | |
| Inp | 1104.00 | NIST | |
| Inp | 1138.00 | NIST | |
| Inp | 1134.00 | NIST | |
| Inp | 1134.00 | NIST | |
| Inp | 1133.00 | NIST | |
| Inp | 1134.00 | NIST | |
| Inp | 1105.00 | NIST | |
| Inp | 1134.00 | NIST | |
| Inp | 1132.00 | NIST | |
| Inp | 1138.00 | NIST | |
| Inp | 1105.00 | NIST | |
| I | [1346.00; 1354.00] |
|
|
| I | 1346.00 | NIST | |
| I | 1354.00 | NIST | |
| Tboil | 466.00 ± 4.00 | K | NIST |
| Tc | 642.09 | K | Relay (1.0) Calculated Property |
| Tfus | 190.98 | K | Relay (1.0) Calculated Property |
| Vc | 0.607 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [361.91; 442.05] | J/mol×K | [486.18; 659.02] |
|
| Cp,gas | 361.91 | J/mol×K | 486.18 | Joback Calculated Property |
| Cp,gas | 376.70 | J/mol×K | 514.99 | Joback Calculated Property |
| Cp,gas | 390.91 | J/mol×K | 543.79 | Joback Calculated Property |
| Cp,gas | 404.54 | J/mol×K | 572.60 | Joback Calculated Property |
| Cp,gas | 417.60 | J/mol×K | 601.41 | Joback Calculated Property |
| Cp,gas | 430.10 | J/mol×K | 630.21 | Joback Calculated Property |
| Cp,gas | 442.05 | J/mol×K | 659.02 | Joback Calculated Property |
| η | [0.0001976; 0.0093278] | Pa×s | [229.79; 486.18] |
|
| η | 0.0093278 | Pa×s | 229.79 | Joback Calculated Property |
| η | 0.0029651 | Pa×s | 272.52 | Joback Calculated Property |
| η | 0.0012860 | Pa×s | 315.25 | Joback Calculated Property |
| η | 0.0006808 | Pa×s | 357.99 | Joback Calculated Property |
| η | 0.0004128 | Pa×s | 400.72 | Joback Calculated Property |
| η | 0.0002756 | Pa×s | 443.45 | Joback Calculated Property |
| η | 0.0001976 | Pa×s | 486.18 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [351.48; 506.65] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.43949e+01 | |||
| Coefficient B | -3.95773e+03 | |||
| Coefficient C | -7.09340e+01 | |||
| Temperature range, min. | 351.48 | |||
| Temperature range, max. | 506.65 | |||
| Pvap | 1.33 | kPa | 351.48 | Calculated Property |
| Pvap | 3.02 | kPa | 368.72 | Calculated Property |
| Pvap | 6.24 | kPa | 385.96 | Calculated Property |
| Pvap | 11.98 | kPa | 403.20 | Calculated Property |
| Pvap | 21.57 | kPa | 420.44 | Calculated Property |
| Pvap | 36.73 | kPa | 437.69 | Calculated Property |
| Pvap | 59.62 | kPa | 454.93 | Calculated Property |
| Pvap | 92.85 | kPa | 472.17 | Calculated Property |
| Pvap | 139.40 | kPa | 489.41 | Calculated Property |
| Pvap | 202.67 | kPa | 506.65 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentanoic acid, 3-methylbutyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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