- InChI
- InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3
- InChI Key
- JQCXWCOOWVGKMT-UHFFFAOYSA-N
- Formula
- C22H34O4
- SMILES
-
CCCCCCCOC(=O)c1ccccc1C(=O)OCCC
CCCC - Molecular Weight1
- 362.50
- CAS
- 3648-21-3
- Other Names
-
- Di-n-heptyl phthalate
- Heptyl phthalate
- Phthalic acid, diheptyl ester
- diheptyl 1,2-benzenedicarboxylate
- diheptyl benzene-1,2-dicarboxylate
- diheptyl phthalate
- 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).
- 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.
- 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 | 1.0840 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -860.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 55.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 102.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.18 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.56 | Aq. Solubility Prediction | |
| logPoct/wat | 5.941 | Crippen Calculated Property | |
| McVol | 311.960 | ml/mol | McGowan Calculated Property |
| Pc | 1240.00 | kPa | Critical Temperatures and Pressures of 12 Phthalates Using the Pulse-Heating Method |
| Inp | [416.50; 2500.00] |
|
|
| Inp | 2494.00 | NIST | |
| Inp | 2494.00 | NIST | |
| Inp | 2495.00 | NIST | |
| Inp | 2497.00 | NIST | |
| Inp | 2472.00 | NIST | |
| Inp | 2500.00 | NIST | |
| Inp | 2485.00 | NIST | |
| Inp | 2453.00 | NIST | |
| Inp | 2497.00 | NIST | |
| Inp | 2494.00 | NIST | |
| Inp | 2497.00 | NIST | |
| Inp | 2500.00 | NIST | |
| Inp | Outlier 416.50 | NIST | |
| Tboil | 646.46 | K | Relay (1.0) Calculated Property |
| Tc | 848.44 | K | Relay (1.0) Calculated Property |
| Tfus | 266.20 | K | Relay (1.0) Calculated Property |
| Vc | 1.184 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [982.86; 1065.15] | J/mol×K | [851.06; 1048.21] |
|
| Cp,gas | 982.86 | J/mol×K | 851.06 | Joback Calculated Property |
| Cp,gas | 999.64 | J/mol×K | 883.92 | Joback Calculated Property |
| Cp,gas | 1015.15 | J/mol×K | 916.78 | Joback Calculated Property |
| Cp,gas | 1029.42 | J/mol×K | 949.63 | Joback Calculated Property |
| Cp,gas | 1042.50 | J/mol×K | 982.49 | Joback Calculated Property |
| Cp,gas | 1054.40 | J/mol×K | 1015.35 | Joback Calculated Property |
| Cp,gas | 1065.15 | J/mol×K | 1048.21 | Joback Calculated Property |
| η | [0.0000318; 0.0007199] | Pa×s | [461.30; 851.06] |
|
| η | 0.0007199 | Pa×s | 461.30 | Joback Calculated Property |
| η | 0.0003104 | Pa×s | 526.26 | Joback Calculated Property |
| η | 0.0001610 | Pa×s | 591.22 | Joback Calculated Property |
| η | 0.0000951 | Pa×s | 656.18 | Joback Calculated Property |
| η | 0.0000618 | Pa×s | 721.14 | Joback Calculated Property |
| η | 0.0000431 | Pa×s | 786.10 | Joback Calculated Property |
| η | 0.0000318 | Pa×s | 851.06 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 487.50 ± 0.50 | K | 0.10 | NIST |
Similar Compounds
Find more compounds similar to 1,2-Benzenedicarboxylic acid, diheptyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Critical Temperatures and Pressures of 12 Phthalates Using the Pulse-Heating Method
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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property mean.
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