- InChI
- InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
- InChI Key
- IRIAEXORFWYRCZ-UHFFFAOYSA-N
- Formula
- C19H20O4
- SMILES
-
CCCCOC(=O)c1ccccc1C(=O)OCc1ccc
cc1 - Molecular Weight1
- 312.36
- CAS
- 85-68-7
- Other Names
-
- 1,2-Benzenedicarboxylic acid, 1-butyl 2-(phenylmethyl) ester
- 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester
- 1-Benzyl 2-butyl phthalate
- BBP
- Benzyl butyl phthalated
- Benzyl n-butyl phthalate
- Benzyl-butylester kyseliny ftalove
- Butyl phenylmethyl 1,2-benzenedicarboxylate
- NCI-C54375
- NSC 71001
- O1-butyl O2-(phenylmethyl) benzene-1,2-dicarboxylate
- Palatinol BB
- Santicizer 160
- Santicizer S 160
- Sicol
- Sicol 160
- Spatozoate
- Unimoll BB
- benzyl butyl 1,2-benzenedioate
- butyl benzyl phthalate
- n-Butyl benzyl phthalate
- phthalic acid, benzyl butyl ester
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- 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.
- 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 | 0.8416 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -541.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.40 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.46 | kJ/mol | Relay (1.0) Calculated Property |
| log10WS | -5.65 | Aq. Solubility Prediction | |
| logPoct/wat | 4.000 | Crippen Calculated Property | |
| McVol | 245.930 | ml/mol | McGowan Calculated Property |
| Pc | 1758.02 | kPa | Joback Calculated Property |
| Inp | [378.40; 2358.90] |
|
|
| Inp | 2327.00 | NIST | |
| Inp | 2358.90 | NIST | |
| Inp | 2271.00 | NIST | |
| Inp | 2350.00 | NIST | |
| Inp | 2287.00 | NIST | |
| Inp | 2287.00 | NIST | |
| Inp | 2290.00 | NIST | |
| Inp | 2290.00 | NIST | |
| Inp | 2327.00 | NIST | |
| Inp | Outlier 378.40 | NIST | |
| Inp | 2327.00 | NIST | |
| Inp | 2358.90 | NIST | |
| Inp | Outlier 378.40 | NIST | |
| Tboil | 642.60 | K | Relay (1.0) Calculated Property |
| Tc | 889.27 | K | Relay (1.0) Calculated Property |
| Tfus | 503.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.908 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [89.00; 109.80] | kJ/mol | [298.00; 466.00] |
|
| ΔvapH | 109.80 | kJ/mol | 298.00 | A Comparison of Results by Correlation Gas Chromatography with Another Gas Chromatographic Retention Time Technique. The Effects of Retention Time Coincidence on Vaporization Enthalpy and Vapor Pressure |
| ΔvapH | 89.00 | kJ/mol | 466.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [329.26; 775.68] | 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 | -1.70760e+01 | |||
| Coefficient B | 1.48192e+00 | |||
| Coefficient C | -8.15960e-04 | |||
| Coefficient D | 1.26800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 329.26 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 410.68 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 483.22 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 547.27 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 603.22 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 651.49 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 692.47 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 726.56 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 754.16 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 775.68 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0004377; 0.0000765] | Pa×s | [503.15; 722.00] |
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 | -1.34868e+01 | |||
| Coefficient B | 2.89450e+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. | 503.15 | |||
| Temperature range, max. | 722.00 | |||
| η | 0.0004377 | Pa×s | 503.15 | Calculated Property |
| η | 0.0003357 | Pa×s | 527.47 | Calculated Property |
| η | 0.0002636 | Pa×s | 551.78 | Calculated Property |
| η | 0.0002112 | Pa×s | 576.10 | Calculated Property |
| η | 0.0001723 | Pa×s | 600.42 | Calculated Property |
| η | 0.0001429 | Pa×s | 624.74 | Calculated Property |
| η | 0.0001201 | Pa×s | 649.05 | Calculated Property |
| η | 0.0001022 | Pa×s | 673.37 | Calculated Property |
| η | 0.0000880 | Pa×s | 697.69 | Calculated Property |
| η | 0.0000765 | Pa×s | 722.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzyl butyl phthalate.
Mixtures
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
- A Comparison of Results by Correlation Gas Chromatography with Another Gas Chromatographic Retention Time Technique. The Effects of Retention Time Coincidence on Vaporization Enthalpy and Vapor Pressure
- Determination of Henry's Law Constant Using Diffusion in Air and Water Boundary Layers
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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