- 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
- Diheptyl phthalate
- Heptyl phthalate
- Phthalic acid, diheptyl ester
- diheptyl 1,2-benzenedicarboxylate
- diheptyl benzene-1,2-dicarboxylate
- 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).
- 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 | |
| ΔfG° | -230.70 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -860.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 51.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.80 | 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 | 2495.00 | NIST | |
| Inp | 2497.00 | NIST | |
| Inp | 2472.00 | NIST | |
| Inp | 2500.00 | NIST | |
| Inp | 2485.00 | 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 | |
| Inp | Outlier 416.50 | NIST | |
| Inp | 2494.00 | NIST | |
| Tboil | 646.46 | K | Relay (1.0) Calculated Property |
| Tc | 847.03 | K | Relay (1.0) Calculated Property |
| Tfus | 267.87 | K | Relay (1.0) Calculated Property |
| Vc | 1.183 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [997.29; 1078.77] | J/mol×K | [887.00; 1090.20] |
|
| Cp,gas | 997.29 | J/mol×K | 887.00 | Joback Calculated Property |
| Cp,gas | 1013.85 | J/mol×K | 920.87 | Joback Calculated Property |
| Cp,gas | 1029.18 | J/mol×K | 954.73 | Joback Calculated Property |
| Cp,gas | 1043.31 | J/mol×K | 988.60 | Joback Calculated Property |
| Cp,gas | 1056.27 | J/mol×K | 1022.47 | Joback Calculated Property |
| Cp,gas | 1068.08 | J/mol×K | 1056.33 | Joback Calculated Property |
| Cp,gas | 1078.77 | J/mol×K | 1090.20 | Joback Calculated Property |
| η | [0.0000413; 0.0004813] | Pa×s | [520.96; 887.00] |
|
| η | 0.0004813 | Pa×s | 520.96 | Joback Calculated Property |
| η | 0.0002579 | Pa×s | 581.97 | Joback Calculated Property |
| η | 0.0001556 | Pa×s | 642.97 | Joback Calculated Property |
| η | 0.0001024 | Pa×s | 703.98 | Joback Calculated Property |
| η | 0.0000721 | Pa×s | 764.99 | Joback Calculated Property |
| η | 0.0000534 | Pa×s | 825.99 | Joback Calculated Property |
| η | 0.0000413 | Pa×s | 887.00 | 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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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.