- InChI
- InChI=1S/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
- InChI Key
- PATYHUUYADUHQS-UHFFFAOYSA-N
- Formula
- C10H12O
- SMILES
- CCC(=O)c1ccc(C)cc1
- Molecular Weight1
- 148.20
- CAS
- 5337-93-9
- Other Names
-
- 1-(4-Methylphenyl)-1-propanone
- 1-Propanone, 1-(4-methylphenyl)-
- 4-Methylpropiophenone
- Propiophenone, 4'-methyl-
- p-Methylpropiophenone
- p-Tolyl ethyl ketone
- 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).
- 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 | 0.4681 | Relay (1.0) Calculated Property | |
| ΔfG° | 7.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -164.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.48 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.82 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.81 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.588 | Crippen Calculated Property | |
| McVol | 129.570 | ml/mol | McGowan Calculated Property |
| Pc | 3089.85 | kPa | Joback Calculated Property |
| Tboil | 511.70 | K | NIST |
| Tc | 710.77 | K | Relay (1.0) Calculated Property |
| Tfus | 280.25 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.482 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 52.60 | kJ/mol | 422.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [163.84; 402.69] | 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 | -1.84490e+01 | |||
| Coefficient B | 7.87440e-01 | |||
| Coefficient C | -4.65660e-04 | |||
| Coefficient D | 9.93600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 163.84 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 206.25 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 243.96 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 277.28 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 306.53 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 332.02 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 354.07 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 372.99 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 389.09 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 402.69 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0027614; 0.0002541] | Pa×s | [280.25; 511.08] |
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 | -1.11744e+01 | |||
| Coefficient B | 1.48039e+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. | 280.25 | |||
| Temperature range, max. | 511.08 | |||
| η | 0.0027614 | Pa×s | 280.25 | Calculated Property |
| η | 0.0017733 | Pa×s | 305.90 | Calculated Property |
| η | 0.0012196 | Pa×s | 331.54 | Calculated Property |
| η | 0.0008850 | Pa×s | 357.19 | Calculated Property |
| η | 0.0006705 | Pa×s | 382.84 | Calculated Property |
| η | 0.0005259 | Pa×s | 408.49 | Calculated Property |
| η | 0.0004246 | Pa×s | 434.13 | Calculated Property |
| η | 0.0003510 | Pa×s | 459.78 | Calculated Property |
| η | 0.0002961 | Pa×s | 485.43 | Calculated Property |
| η | 0.0002541 | Pa×s | 511.08 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.13; 100.67] | kPa | [332.80; 511.70] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.54946e+01 | |||
| Coefficient B | -5.14789e+03 | |||
| Coefficient C | -3.86670e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 332.80 | |||
| Temperature range, max. | 511.70 | |||
| Pvap | 0.13 | kPa | 332.80 | Calculated Property |
| Pvap | 0.41 | kPa | 352.68 | Calculated Property |
| Pvap | 1.08 | kPa | 372.56 | Calculated Property |
| Pvap | 2.57 | kPa | 392.43 | Calculated Property |
| Pvap | 5.57 | kPa | 412.31 | Calculated Property |
| Pvap | 11.17 | kPa | 432.19 | Calculated Property |
| Pvap | 20.95 | kPa | 452.07 | Calculated Property |
| Pvap | 37.09 | kPa | 471.94 | Calculated Property |
| Pvap | 62.46 | kPa | 491.82 | Calculated Property |
| Pvap | 100.67 | kPa | 511.70 | Calculated Property |
Similar Compounds
Find more compounds similar to 4'-Methylpropiophenone.
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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