- InChI
- InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
- InChI Key
- FXLOVSHXALFLKQ-UHFFFAOYSA-N
- Formula
- C8H8O
- SMILES
- Cc1ccc(C=O)cc1
- Molecular Weight1
- 120.15
- CAS
- 104-87-0
- Other Names
-
- 4-Tolualdehyde
- 4-methylbenzaldehyde
- NSC 2224
- PTAL
- Paratolualdehyde
- p-Formyltoluene
- p-Tolylaldehyde
- p-methylbenzaldehyde
- p-tolualdehyde
- p-toluylaldehyde
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- EA : Electron affinity (eV).
- 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).
- Pvap : Vapor 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 | 0.4068 | Relay (1.0) Calculated Property | |
| PAff | 851.80 | kJ/mol | NIST |
| BasG | 820.00 | kJ/mol | NIST |
| EA | 0.37 ± 0.02 | eV | NIST |
| ΔfG° | 19.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -83.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.33; 9.34] | eV |
|
| IE | 9.33 ± 0.05 | eV | NIST |
| IE | 9.34 | eV | NIST |
| log10WS | -1.73 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.808 | Crippen Calculated Property | |
| McVol | 101.390 | ml/mol | McGowan Calculated Property |
| Pc | 3925.85 | kPa | Joback Calculated Property |
| Inp | [174.20; 1096.00] |
|
|
| Inp | 1073.90 | NIST | |
| Inp | 1083.60 | NIST | |
| Inp | 1074.60 | NIST | |
| Inp | 1096.00 | NIST | |
| Inp | 1089.00 | NIST | |
| Inp | 1093.00 | NIST | |
| Inp | 1079.00 | NIST | |
| Inp | 1079.00 | NIST | |
| Inp | 1079.00 | NIST | |
| Inp | 1079.00 | NIST | |
| Inp | 1076.10 | NIST | |
| Inp | 1079.00 | NIST | |
| Inp | 1072.00 | NIST | |
| Inp | 1042.00 | NIST | |
| Inp | 1080.00 | NIST | |
| Inp | 1079.00 | NIST | |
| Inp | 1047.00 | NIST | |
| Inp | 1046.00 | NIST | |
| Inp | 1074.00 | NIST | |
| Inp | 1079.00 | NIST | |
| Inp | 1080.00 | NIST | |
| Inp | 1075.00 | NIST | |
| Inp | 1075.00 | NIST | |
| Inp | 1067.00 | NIST | |
| Inp | 1081.00 | NIST | |
| Inp | 1079.00 | NIST | |
| Inp | 1067.00 | NIST | |
| Inp | Outlier 174.20 | NIST | |
| Inp | 1079.00 | NIST | |
| Inp | 1072.00 | NIST | |
| Inp | 1046.00 | NIST | |
| Inp | 1073.90 | NIST | |
| Ip | [1605.00; 1657.00] |
|
|
| Ip | 1654.00 | NIST | |
| Ip | 1642.00 | NIST | |
| Ip | Outlier 1605.00 | NIST | |
| Ip | 1643.00 | NIST | |
| Ip | 1657.00 | NIST | |
| Ip | 1653.00 | NIST | |
| Ip | 1653.00 | NIST | |
| Ip | 1655.00 | NIST | |
| Ip | 1656.00 | NIST | |
| Ip | 1630.00 | NIST | |
| Ip | 1638.00 | NIST | |
| Ip | 1639.00 | NIST | |
| Ip | 1652.00 | NIST | |
| Ip | Outlier 1605.00 | NIST | |
| Ip | 1655.00 | NIST | |
| Ip | 1654.00 | NIST | |
| Tboil | 477.70 | K | NIST |
| Tc | [712.00; 715.80] | K |
|
| Tc | 712.00 | K | Vapor-liquid critical point measurements of fifteen compounds by the pulse-heating method |
| Tc | 715.80 | K | DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development |
| Tfus | [263.10; 267.15] | K |
|
| Tfus | 263.10 | K | Melting Point, Enthalpy of Fusion, and Heat Capacity Measurements of Several Polyfunctional, Industrially Important Compounds by Differential Scanning Calorimetry |
| Tfus | 267.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.368 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [125.40; 301.27] | 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 | -1.25900e+01 | |||
| Coefficient B | 5.99920e-01 | |||
| Coefficient C | -3.68560e-04 | |||
| Coefficient D | 8.25000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 125.40 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 157.17 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 185.28 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 209.98 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 231.54 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 250.21 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 266.26 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 279.94 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 291.53 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 301.27 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0021168; 0.0002362] | Pa×s | [265.12; 499.73] |
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 | -1.08293e+01 | |||
| Coefficient B | 1.23851e+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. | 265.12 | |||
| Temperature range, max. | 499.73 | |||
| η | 0.0021168 | Pa×s | 265.12 | Calculated Property |
| η | 0.0013934 | Pa×s | 291.19 | Calculated Property |
| η | 0.0009824 | Pa×s | 317.26 | Calculated Property |
| η | 0.0007304 | Pa×s | 343.33 | Calculated Property |
| η | 0.0005663 | Pa×s | 369.39 | Calculated Property |
| η | 0.0004540 | Pa×s | 395.46 | Calculated Property |
| η | 0.0003741 | Pa×s | 421.53 | Calculated Property |
| η | 0.0003152 | Pa×s | 447.60 | Calculated Property |
| η | 0.0002707 | Pa×s | 473.66 | Calculated Property |
| η | 0.0002362 | Pa×s | 499.73 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [355.66; 507.57] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.47996e+01 | |||
| Coefficient B | -4.16349e+03 | |||
| Coefficient C | -6.87640e+01 | |||
| Temperature range, min. | 355.66 | |||
| Temperature range, max. | 507.57 | |||
| Pvap | 1.33 | kPa | 355.66 | Calculated Property |
| Pvap | 2.99 | kPa | 372.54 | Calculated Property |
| Pvap | 6.14 | kPa | 389.42 | Calculated Property |
| Pvap | 11.76 | kPa | 406.30 | Calculated Property |
| Pvap | 21.16 | kPa | 423.18 | Calculated Property |
| Pvap | 36.09 | kPa | 440.05 | Calculated Property |
| Pvap | 58.77 | kPa | 456.93 | Calculated Property |
| Pvap | 91.89 | kPa | 473.81 | Calculated Property |
| Pvap | 138.63 | kPa | 490.69 | Calculated Property |
| Pvap | 202.63 | kPa | 507.57 | Calculated Property |
| Pvap | [0.02; 3618.98] | kPa | [289.85; 698.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 8.69627e+01 | |||
| Coefficient B | -9.73128e+03 | |||
| Coefficient C | -1.01911e+01 | |||
| Coefficient D | 3.91264e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 289.85 | |||
| Temperature range, max. | 698.00 | |||
| Pvap | 0.02 | kPa | 289.85 | Calculated Property |
| Pvap | 0.41 | kPa | 335.20 | Calculated Property |
| Pvap | 4.08 | kPa | 380.55 | Calculated Property |
| Pvap | 22.76 | kPa | 425.90 | Calculated Property |
| Pvap | 85.77 | kPa | 471.25 | Calculated Property |
| Pvap | 245.52 | kPa | 516.60 | Calculated Property |
| Pvap | 576.76 | kPa | 561.95 | Calculated Property |
| Pvap | 1172.75 | kPa | 607.30 | Calculated Property |
| Pvap | 2143.42 | kPa | 652.65 | Calculated Property |
| Pvap | 3618.98 | kPa | 698.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzaldehyde, 4-methyl-.
Sources
- KDB Vapor Pressure Data
- 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
- Vapor-liquid critical point measurements of fifteen compounds by the pulse-heating method
- Melting Point, Enthalpy of Fusion, and Heat Capacity Measurements of Several Polyfunctional, Industrially Important Compounds by Differential Scanning Calorimetry
- DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
- Henry s Law Constants of Some Aromatic Aldehydes and Ketones Measured by an Internal Standard Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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