- InChI
- InChI=1S/C11H16/c1-3-4-7-11-8-5-6-10(2)9-11/h5-6,8-9H,3-4,7H2,1-2H3
- InChI Key
- OAPCPUDMDJIBOQ-UHFFFAOYSA-N
- Formula
- C11H16
- SMILES
- CCCCc1cccc(C)c1
- Molecular Weight1
- 148.24
- CAS
- 1595-04-6
- Other Names
-
- Toluene, m-butyl-
- 1-Methyl-3-n-Butylbenzene
- Benzene, 1-methyl-3-butyl-
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.4352 | Relay (1.0) Calculated Property | |
| ΔfG° | 144.52 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -36.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.40 ± 0.10 | eV | NIST |
| log10WS | -4.20 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.338 | Crippen Calculated Property | |
| McVol | 142.090 | ml/mol | McGowan Calculated Property |
| Pc | 2608.40 | kPa | Joback Calculated Property |
| Inp | [1130.00; 1152.00] |
|
|
| Inp | 1140.00 | NIST | |
| Inp | 1130.00 | NIST | |
| Inp | 1141.00 | NIST | |
| Inp | 1146.00 | NIST | |
| Inp | 1152.00 | NIST | |
| Inp | 1140.70 | NIST | |
| Inp | 1145.70 | NIST | |
| Inp | 1151.50 | NIST | |
| Inp | 1140.60 | NIST | |
| Inp | 1133.00 | NIST | |
| Inp | 1130.00 | NIST | |
| Inp | 1141.00 | NIST | |
| Inp | 1152.00 | NIST | |
| Inp | 1140.00 | NIST | |
| Inp | 1141.00 | NIST | |
| Inp | 1144.00 | NIST | |
| Inp | 1146.00 | NIST | |
| Inp | 1140.00 | NIST | |
| Inp | 1140.00 | NIST | |
| Inp | 1139.00 | NIST | |
| Inp | 1140.00 | NIST | |
| Inp | 1140.70 | NIST | |
| Ip | [1370.80; 1371.00] |
|
|
| Ip | 1370.80 | NIST | |
| Ip | 1371.00 | NIST | |
| Ip | 1371.00 | NIST | |
| Ip | 1371.00 | NIST | |
| Ip | 1370.80 | NIST | |
| Tboil | [471.00; 478.20] | K |
|
| Tboil | 478.20 | K | NIST |
| Tboil | 471.00 ± 5.00 | K | NIST |
| Tc | 674.70 | K | Relay (1.0) Calculated Property |
| Tfus | 187.46 | K | Relay (1.0) Calculated Property |
| Vc | 0.546 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 470.20 | K | 101.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [184.13; 465.26] | 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 | -2.67170e+01 | |||
| Coefficient B | 9.10440e-01 | |||
| Coefficient C | -5.38760e-04 | |||
| Coefficient D | 1.20300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 184.13 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 233.27 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 277.05 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 315.85 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 350.04 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 380.01 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 406.14 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 428.80 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 448.38 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 465.26 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0025675; 0.0002125] | Pa×s | [252.67; 480.35] |
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 | -1.12221e+01 | |||
| Coefficient B | 1.32836e+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. | 252.67 | |||
| Temperature range, max. | 480.35 | |||
| η | 0.0025675 | Pa×s | 252.67 | Calculated Property |
| η | 0.0015912 | Pa×s | 277.97 | Calculated Property |
| η | 0.0010681 | Pa×s | 303.27 | Calculated Property |
| η | 0.0007623 | Pa×s | 328.56 | Calculated Property |
| η | 0.0005710 | Pa×s | 353.86 | Calculated Property |
| η | 0.0004445 | Pa×s | 379.16 | Calculated Property |
| η | 0.0003570 | Pa×s | 404.46 | Calculated Property |
| η | 0.0002942 | Pa×s | 429.75 | Calculated Property |
| η | 0.0002478 | Pa×s | 455.05 | Calculated Property |
| η | 0.0002125 | Pa×s | 480.35 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-butyl-3-methyl-.
Sources
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