- InChI
- InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
- InChI Key
- XAPCMTMQBXLDBB-UHFFFAOYSA-N
- Formula
- C10H20O2
- SMILES
- CCCCCCOC(=O)CCC
- Molecular Weight1
- 172.26
- CAS
- 2639-63-6
- Other Names
-
- 1-Hexyl butyrate
- Butyric acid, hexyl ester
- Hexyl butanoate
- Hexyl butyrate
- n-Hexyl butanoate
- n-Hexyl butyrate
- n-Hexyl n-butanoate
- n-Hexyl n-butyrate
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -200.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -494.53 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.01 | kJ/mol | Joback Calculated Property |
| log10WS | -2.87 | Crippen Calculated Property | |
| logPoct/wat | 2.910 | Crippen Calculated Property | |
| McVol | 159.200 | ml/mol | McGowan Calculated Property |
| Pc | 2200.01 | kPa | Joback Calculated Property |
| Inp | [1154.00; 1200.00] |
|
|
| Inp | 1187.00 | NIST | |
| Inp | 1185.00 | NIST | |
| Inp | 1182.00 | NIST | |
| Inp | 1173.00 | NIST | |
| Inp | 1175.00 | NIST | |
| Inp | Outlier 1156.00 | NIST | |
| Inp | 1177.00 | NIST | |
| Inp | 1177.00 | NIST | |
| Inp | 1195.00 | NIST | |
| Inp | 1191.00 | NIST | |
| Inp | 1184.00 | NIST | |
| Inp | 1190.00 | NIST | |
| Inp | 1178.00 | NIST | |
| Inp | 1178.00 | NIST | |
| Inp | 1178.00 | NIST | |
| Inp | 1188.00 | NIST | |
| Inp | 1178.00 | NIST | |
| Inp | 1179.00 | NIST | |
| Inp | 1175.00 | NIST | |
| Inp | 1174.00 | NIST | |
| Inp | 1200.00 | NIST | |
| Inp | Outlier 1156.00 | NIST | |
| Inp | 1191.00 | NIST | |
| Inp | 1176.00 | NIST | |
| Inp | 1194.00 | NIST | |
| Inp | 1191.00 | NIST | |
| Inp | 1188.00 | NIST | |
| Inp | 1171.00 | NIST | |
| Inp | 1193.00 | NIST | |
| Inp | 1191.00 | NIST | |
| Inp | 1174.00 | NIST | |
| Inp | 1175.00 | NIST | |
| Inp | 1191.00 | NIST | |
| Inp | 1199.00 | NIST | |
| Inp | 1177.00 | NIST | |
| Inp | 1173.00 | NIST | |
| Inp | 1178.00 | NIST | |
| Inp | 1194.00 | NIST | |
| Inp | 1176.00 | NIST | |
| Inp | 1196.00 | NIST | |
| Inp | 1177.00 | NIST | |
| Inp | 1185.00 | NIST | |
| Inp | 1192.00 | NIST | |
| Inp | 1190.00 | NIST | |
| Inp | 1196.00 | NIST | |
| Inp | 1193.00 | NIST | |
| Inp | 1191.00 | NIST | |
| Inp | 1193.00 | NIST | |
| Inp | 1194.00 | NIST | |
| Inp | 1192.00 | NIST | |
| Inp | 1191.00 | NIST | |
| Inp | 1173.00 | NIST | |
| Inp | 1191.00 | NIST | |
| Inp | 1184.00 | NIST | |
| Inp | 1195.00 | NIST | |
| Inp | 1175.00 | NIST | |
| Inp | 1191.00 | NIST | |
| Inp | Outlier 1154.00 | NIST | |
| Inp | 1193.00 | NIST | |
| Inp | 1175.00 | NIST | |
| Inp | 1177.00 | NIST | |
| Inp | 1182.00 | NIST | |
| Inp | 1176.00 | NIST | |
| Inp | 1170.00 | NIST | |
| Inp | 1173.00 | NIST | |
| Inp | 1175.00 | NIST | |
| Inp | 1173.00 | NIST | |
| Inp | 1175.00 | NIST | |
| Inp | 1173.00 | NIST | |
| Inp | 1179.00 | NIST | |
| Inp | 1185.00 | NIST | |
| Inp | 1192.00 | NIST | |
| Inp | 1193.00 | NIST | |
| Inp | 1193.00 | NIST | |
| Inp | 1188.00 | NIST | |
| Inp | 1192.00 | NIST | |
| Inp | 1197.00 | NIST | |
| Inp | 1200.00 | NIST | |
| Inp | 1185.00 | NIST | |
| Inp | 1195.00 | NIST | |
| Inp | 1184.00 | NIST | |
| Inp | Outlier 1156.00 | NIST | |
| Inp | 1191.00 | NIST | |
| Inp | 1176.00 | NIST | |
| Inp | 1191.00 | NIST | |
| Inp | 1192.00 | NIST | |
| Inp | 1174.00 | NIST | |
| Inp | 1175.00 | NIST | |
| Inp | 1175.00 | NIST | |
| Inp | 1176.00 | NIST | |
| Inp | 1191.00 | NIST | |
| Inp | 1171.00 | NIST | |
| Inp | 1194.00 | NIST | |
| I | [1388.00; 1441.00] |
|
|
| I | 1430.00 | NIST | |
| I | 1426.00 | NIST | |
| I | 1410.00 | NIST | |
| I | 1398.00 | NIST | |
| I | 1419.00 | NIST | |
| I | 1420.00 | NIST | |
| I | 1419.00 | NIST | |
| I | 1414.00 | NIST | |
| I | 1393.00 | NIST | |
| I | 1405.00 | NIST | |
| I | 1406.00 | NIST | |
| I | 1407.00 | NIST | |
| I | 1405.00 | NIST | |
| I | 1406.00 | NIST | |
| I | 1406.00 | NIST | |
| I | 1407.00 | NIST | |
| I | 1410.00 | NIST | |
| I | 1398.00 | NIST | |
| I | 1414.00 | NIST | |
| I | 1406.00 | NIST | |
| I | Outlier 1440.00 | NIST | |
| I | 1414.00 | NIST | |
| I | Outlier 1441.00 | NIST | |
| I | 1413.00 | NIST | |
| I | 1416.00 | NIST | |
| I | 1417.00 | NIST | |
| I | 1399.00 | NIST | |
| I | Outlier 1388.00 | NIST | |
| I | Outlier 1388.00 | NIST | |
| I | 1420.00 | NIST | |
| I | 1425.00 | NIST | |
| I | 1413.00 | NIST | |
| I | 1427.00 | NIST | |
| I | 1422.00 | NIST | |
| I | 1422.00 | NIST | |
| I | 1415.00 | NIST | |
| I | 1418.00 | NIST | |
| I | 1398.00 | NIST | |
| I | 1405.00 | NIST | |
| I | 1406.00 | NIST | |
| I | 1405.00 | NIST | |
| I | 1406.00 | NIST | |
| I | 1407.00 | NIST | |
| I | 1410.00 | NIST | |
| I | 1417.00 | NIST | |
| I | 1406.00 | NIST | |
| I | 1432.00 | NIST | |
| I | 1426.00 | NIST | |
| I | 1426.00 | NIST | |
| I | 1414.00 | NIST | |
| I | 1420.00 | NIST | |
| I | 1424.00 | NIST | |
| I | 1426.00 | NIST | |
| I | 1398.00 | NIST | |
| I | 1426.00 | NIST | |
| I | 1433.00 | NIST | |
| I | 1433.00 | NIST | |
| I | 1424.00 | NIST | |
| I | 1433.00 | NIST | |
| Tboil | [466.00; 481.03] | K |
|
| Tboil | 466.00 ± 2.00 | K | NIST |
| Tboil | 478.25 ± 1.00 | K | NIST |
| Tboil | 481.03 ± 0.30 | K | NIST |
| Tboil | 478.30 ± 1.50 | K | NIST |
| Tc | 676.79 | K | Joback Calculated Property |
| Tfus | 195.20 ± 0.50 | K | NIST |
| Vc | 0.620 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [368.11; 445.25] | J/mol×K | [504.49; 676.79] |
|
| Cp,gas | 368.11 | J/mol×K | 504.49 | Joback Calculated Property |
| Cp,gas | 382.26 | J/mol×K | 533.21 | Joback Calculated Property |
| Cp,gas | 395.89 | J/mol×K | 561.92 | Joback Calculated Property |
| Cp,gas | 409.00 | J/mol×K | 590.64 | Joback Calculated Property |
| Cp,gas | 421.59 | J/mol×K | 619.36 | Joback Calculated Property |
| Cp,gas | 433.67 | J/mol×K | 648.08 | Joback Calculated Property |
| Cp,gas | 445.25 | J/mol×K | 676.79 | Joback Calculated Property |
| η | [0.0006270; 0.0013510] | Pa×s | [293.15; 343.15] |
|
| η | 0.0013510 | Pa×s | 293.15 | Density... |
| η | 0.0012340 | Pa×s | 298.15 | Density... |
| η | 0.0011310 | Pa×s | 303.15 | Density... |
| η | 0.0010140 | Pa×s | 308.15 | Density... |
| η | 0.0009610 | Pa×s | 313.15 | Density... |
| η | 0.0008890 | Pa×s | 318.15 | Density... |
| η | 0.0008250 | Pa×s | 323.15 | Density... |
| η | 0.0007680 | Pa×s | 328.15 | Density... |
| η | 0.0007160 | Pa×s | 333.15 | Density... |
| η | 0.0006690 | Pa×s | 338.15 | Density... |
| η | 0.0006270 | Pa×s | 343.15 | Density... |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [361.92; 506.23] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.53031e+01 | |||
| Coefficient B | -4.30962e+03 | |||
| Coefficient C | -7.49100e+01 | |||
| Temperature range, min. | 361.92 | |||
| Temperature range, max. | 506.23 | |||
| Pvap | 1.33 | kPa | 361.92 | Calculated Property |
| Pvap | 2.95 | kPa | 377.95 | Calculated Property |
| Pvap | 6.03 | kPa | 393.99 | Calculated Property |
| Pvap | 11.51 | kPa | 410.02 | Calculated Property |
| Pvap | 20.70 | kPa | 426.06 | Calculated Property |
| Pvap | 35.38 | kPa | 442.09 | Calculated Property |
| Pvap | 57.81 | kPa | 458.13 | Calculated Property |
| Pvap | 90.82 | kPa | 474.16 | Calculated Property |
| Pvap | 137.78 | kPa | 490.20 | Calculated Property |
| Pvap | 202.64 | kPa | 506.23 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, hexyl ester.
Sources
- Crippen Method
- Crippen Method
- Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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