- InChI
- InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
- InChI Key
- FFSAXUULYPJSKH-UHFFFAOYSA-N
- Formula
- C10H12O
- SMILES
- CCCC(=O)c1ccccc1
- Molecular Weight1
- 148.20
- CAS
- 495-40-9
- Other Names
-
- 1-Phenyl-1-butanone
- Butyrophenone
- Phenyl propyl ketone
- Propyl phenyl ketone
- n-Butyrophenone
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°liquid : Liquid phase 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 | 0.4616 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -5461.30 ± 1.70 | kJ/mol | NIST |
| ΔfG° | 16.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -134.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°liquid | -188.80 ± 1.90 | kJ/mol | NIST |
| ΔfusH° | 17.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.36 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.08; 9.40] | eV |
|
| IE | 9.10 ± 0.10 | eV | NIST |
| IE | 9.08 | eV | NIST |
| IE | 9.40 ± 0.20 | eV | NIST |
| log10WS | -2.79 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.669 | Crippen Calculated Property | |
| McVol | 129.570 | ml/mol | McGowan Calculated Property |
| Pc | 3142.03 | kPa | Joback Calculated Property |
| Inp | [1240.00; 1285.00] |
|
|
| Inp | 1240.00 | NIST | |
| Inp | 1253.00 | NIST | |
| Inp | 1285.00 | NIST | |
| Inp | 1267.90 | NIST | |
| Inp | 1252.20 | NIST | |
| Inp | 1261.00 | NIST | |
| Inp | 1275.60 | NIST | |
| Inp | 1265.30 | NIST | |
| Inp | 1270.20 | NIST | |
| Inp | 1259.00 | NIST | |
| Inp | 1240.00 | NIST | |
| Inp | 1240.00 | NIST | |
| Ip | [1792.00; 1793.00] |
|
|
| Ip | 1793.00 | NIST | |
| Ip | 1792.00 | NIST | |
| Tboil | 501.70 | K | NIST |
| Tc | 708.66 | K | Relay (1.0) Calculated Property |
| Tfus | 285.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.479 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 395.00 ± 1.00 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [161.29; 405.73] | 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 | -3.27480e+01 | |||
| Coefficient B | 8.46920e-01 | |||
| Coefficient C | -5.32700e-04 | |||
| Coefficient D | 1.24260e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 161.29 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 205.70 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 244.89 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 279.24 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 309.14 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 334.99 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 357.18 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 376.11 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 392.16 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 405.73 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0027476; 0.0002623] | Pa×s | [285.15; 506.75] |
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 | -1.12684e+01 | |||
| Coefficient B | 1.53165e+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. | 285.15 | |||
| Temperature range, max. | 506.75 | |||
| η | 0.0027476 | Pa×s | 285.15 | Calculated Property |
| η | 0.0017928 | Pa×s | 309.77 | Calculated Property |
| η | 0.0012457 | Pa×s | 334.40 | Calculated Property |
| η | 0.0009099 | Pa×s | 359.02 | Calculated Property |
| η | 0.0006920 | Pa×s | 383.64 | Calculated Property |
| η | 0.0005439 | Pa×s | 408.26 | Calculated Property |
| η | 0.0004394 | Pa×s | 432.89 | Calculated Property |
| η | 0.0003632 | Pa×s | 457.51 | Calculated Property |
| η | 0.0003061 | Pa×s | 482.13 | Calculated Property |
| η | 0.0002623 | Pa×s | 506.75 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Butanone, 1-phenyl-.
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).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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