- InChI
- InChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3
- InChI Key
- JIRNEODMTPGRGV-UHFFFAOYSA-N
- Formula
- C21H36
- SMILES
- CCCCCCCCCCCCCCCc1ccccc1
- Molecular Weight1
- 288.52
- CAS
- 2131-18-2
- Other Names
-
- 1-phenylpentadecane
- benzene, pentadecyl-
- n-pentadecylbenzene
- pentadecane, 1-phenyl-
- 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).
- 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).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Tfus(P) : Melting 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 | 0.4254 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔfG° | 238.35 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -225.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 44.19 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 104.60 | kJ/mol | NIST |
| IE | 9.07 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.01 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.320 | Crippen Calculated Property | |
| McVol | 282.990 | ml/mol | McGowan Calculated Property |
| Pc | 1350.00 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tboil | 613.18 | K | Relay (1.0) Calculated Property |
| Tc | 800.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | 295.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 1.140 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 77.00 | kJ/mol | 586.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tfus(P) | [285.10; 306.70] | K | [100.00; 100200.00] |
|
| Tfus(P) | 285.10 | K | 100.00 | Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes |
| Tfus(P) | 289.70 | K | 21000.00 | Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes |
| Tfus(P) | 294.10 | K | 40100.00 | Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes |
| Tfus(P) | 298.40 | K | 59900.00 | Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes |
| Tfus(P) | 302.80 | K | 80400.00 | Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes |
| Tfus(P) | 306.70 | K | 100200.00 | Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [393.71; 984.21] | 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 | -5.01060e+01 | |||
| Coefficient B | 1.91992e+00 | |||
| Coefficient C | -1.14980e-03 | |||
| Coefficient D | 2.64200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 393.71 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 496.91 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 588.76 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 670.10 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 741.76 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 804.59 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 859.41 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 907.07 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 948.39 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 984.21 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0084322; 0.0002044] | Pa×s | [295.15; 560.00] |
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 | -1.26402e+01 | |||
| Coefficient B | 2.32122e+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. | 295.15 | |||
| Temperature range, max. | 560.00 | |||
| η | 0.0084322 | Pa×s | 295.15 | Calculated Property |
| η | 0.0041331 | Pa×s | 324.58 | Calculated Property |
| η | 0.0022808 | Pa×s | 354.01 | Calculated Property |
| η | 0.0013789 | Pa×s | 383.43 | Calculated Property |
| η | 0.0008956 | Pa×s | 412.86 | Calculated Property |
| η | 0.0006161 | Pa×s | 442.29 | Calculated Property |
| η | 0.0004441 | Pa×s | 471.72 | Calculated Property |
| η | 0.0003327 | Pa×s | 501.14 | Calculated Property |
| η | 0.0002573 | Pa×s | 530.57 | Calculated Property |
| η | 0.0002044 | Pa×s | 560.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [489.31; 674.16] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.59172e+01 | |||
| Coefficient B | -6.09906e+03 | |||
| Coefficient C | -9.90840e+01 | |||
| Temperature range, min. | 489.31 | |||
| Temperature range, max. | 674.16 | |||
| Pvap | 1.33 | kPa | 489.31 | Calculated Property |
| Pvap | 2.91 | kPa | 509.85 | Calculated Property |
| Pvap | 5.91 | kPa | 530.39 | Calculated Property |
| Pvap | 11.23 | kPa | 550.93 | Calculated Property |
| Pvap | 20.20 | kPa | 571.47 | Calculated Property |
| Pvap | 34.60 | kPa | 592.00 | Calculated Property |
| Pvap | 56.76 | kPa | 612.54 | Calculated Property |
| Pvap | 89.63 | kPa | 633.08 | Calculated Property |
| Pvap | 136.82 | kPa | 653.62 | Calculated Property |
| Pvap | 202.65 | kPa | 674.16 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentadecylbenzene.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Solid-Liquid Equilibria under High Pressure of Nine Pure n-Alkylbenzenes
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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