- InChI
- InChI=1S/C11H14O2/c1-3-9(2)13-11(12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
- InChI Key
- LSLWNAOQPPLHSW-UHFFFAOYSA-N
- Formula
- C11H14O2
- SMILES
- CCC(C)OC(=O)c1ccccc1
- Molecular Weight1
- 178.23
- Other Names
-
- 1-Methylpropyl benzoate
- 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.
- 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 | 0.5206 | Relay (1.0) Calculated Property | |
| ΔfG° | -158.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -355.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.06 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.23 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.05 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.642 | Crippen Calculated Property | |
| McVol | 149.530 | ml/mol | McGowan Calculated Property |
| Pc | 2684.64 | kPa | Joback Calculated Property |
| Inp | [1276.00; 1307.00] |
|
|
| Inp | Outlier 1307.00 | NIST | |
| Inp | 1276.00 | NIST | |
| Inp | 1293.00 | NIST | |
| Inp | 1288.00 | NIST | |
| Inp | 1293.00 | NIST | |
| Inp | 1301.00 | NIST | |
| Inp | 1291.00 | NIST | |
| Inp | 1280.00 | NIST | |
| Inp | 1286.00 | NIST | |
| Inp | 1292.00 | NIST | |
| Inp | 1297.00 | NIST | |
| Inp | 1285.00 | NIST | |
| Inp | 1291.00 | NIST | |
| Ip | [1741.00; 1792.00] |
|
|
| Ip | 1741.00 | NIST | |
| Ip | 1771.00 | NIST | |
| Ip | 1766.00 | NIST | |
| Ip | 1774.00 | NIST | |
| Ip | 1792.00 | NIST | |
| Ip | 1741.00 | NIST | |
| Ip | 1780.00 | NIST | |
| Ip | 1749.00 | NIST | |
| Ip | 1762.00 | NIST | |
| Ip | 1752.00 | NIST | |
| Tboil | 505.53 | K | Relay (1.0) Calculated Property |
| Tc | 703.33 | K | Relay (1.0) Calculated Property |
| Tfus | 235.20 | K | Relay (1.0) Calculated Property |
| Vc | 0.550 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [197.60; 476.95] | 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 | -1.72890e+01 | |||
| Coefficient B | 9.21040e-01 | |||
| Coefficient C | -5.14400e-04 | |||
| Coefficient D | 8.76000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 197.60 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 248.05 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 293.00 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 332.73 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 367.52 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 397.63 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 423.36 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 444.97 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 462.74 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 476.95 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0051094; 0.0001884] | Pa×s | [267.48; 522.89] |
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 | -1.20329e+01 | |||
| Coefficient B | 1.80716e+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. | 267.48 | |||
| Temperature range, max. | 522.89 | |||
| η | 0.0051094 | Pa×s | 267.48 | Calculated Property |
| η | 0.0026725 | Pa×s | 295.86 | Calculated Property |
| η | 0.0015658 | Pa×s | 324.24 | Calculated Property |
| η | 0.0009998 | Pa×s | 352.62 | Calculated Property |
| η | 0.0006826 | Pa×s | 381.00 | Calculated Property |
| η | 0.0004913 | Pa×s | 409.37 | Calculated Property |
| η | 0.0003690 | Pa×s | 437.75 | Calculated Property |
| η | 0.0002870 | Pa×s | 466.13 | Calculated Property |
| η | 0.0002298 | Pa×s | 494.51 | Calculated Property |
| η | 0.0001884 | Pa×s | 522.89 | Calculated Property |
Similar Compounds
Find more compounds similar to SEC-BUTYL BENZOATE.
Sources
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