- InChI
- InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
- InChI Key
- DUHQIGLHYXLKAE-UHFFFAOYSA-N
- Formula
- C7H12O4
- SMILES
- CC(C)(CC(=O)O)CC(=O)O
- Molecular Weight1
- 160.17
- CAS
- 4839-46-7
- Other Names
-
- 3,3-Dimethylpentanedioic acid
- Glutaric acid, 3,3-dimethyl-
- Pentanedioic acid, 3,3-dimethyl-
- «beta»,«beta»-Dimethylglutaric acid
- 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).
- Pvap : Vapor pressure (kPa).
- 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 | 0.8066 | Relay (1.0) Calculated Property | |
| ΔfG° | -676.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -878.49 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.75 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.83 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.46 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.962 | Crippen Calculated Property | |
| McVol | 124.370 | ml/mol | McGowan Calculated Property |
| Pc | 3488.88 | kPa | Joback Calculated Property |
| Tboil | 497.24 | K | Relay (1.0) Calculated Property |
| Tc | 737.04 | K | Relay (1.0) Calculated Property |
| Tfus | 375.40 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.442 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 362.70 | K | 0.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [179.76; 403.49] | 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 | -1.87480e+01 | |||
| Coefficient B | 8.96240e-01 | |||
| Coefficient C | -6.74000e-04 | |||
| Coefficient D | 2.00000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 179.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 222.82 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 259.85 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 291.49 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 318.37 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 341.12 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 360.38 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 376.77 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 390.93 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 403.49 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0041252; 0.0002632] | Pa×s | [375.40; 601.57] |
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 | -1.28108e+01 | |||
| Coefficient B | 2.74798e+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. | 375.40 | |||
| Temperature range, max. | 601.57 | |||
| η | 0.0041252 | Pa×s | 375.40 | Calculated Property |
| η | 0.0026061 | Pa×s | 400.53 | Calculated Property |
| η | 0.0017381 | Pa×s | 425.66 | Calculated Property |
| η | 0.0012128 | Pa×s | 450.79 | Calculated Property |
| η | 0.0008790 | Pa×s | 475.92 | Calculated Property |
| η | 0.0006580 | Pa×s | 501.05 | Calculated Property |
| η | 0.0005064 | Pa×s | 526.18 | Calculated Property |
| η | 0.0003991 | Pa×s | 551.31 | Calculated Property |
| η | 0.0003211 | Pa×s | 576.44 | Calculated Property |
| η | 0.0002632 | Pa×s | 601.57 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [479.80; 629.41] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.77303e+01 | |||
| Coefficient B | -6.45093e+03 | |||
| Coefficient C | -1.09965e+02 | |||
| Temperature range, min. | 479.80 | |||
| Temperature range, max. | 629.41 | |||
| Pvap | 1.33 | kPa | 479.80 | Calculated Property |
| Pvap | 2.82 | kPa | 496.42 | Calculated Property |
| Pvap | 5.62 | kPa | 513.05 | Calculated Property |
| Pvap | 10.59 | kPa | 529.67 | Calculated Property |
| Pvap | 19.03 | kPa | 546.29 | Calculated Property |
| Pvap | 32.73 | kPa | 562.92 | Calculated Property |
| Pvap | 54.19 | kPa | 579.54 | Calculated Property |
| Pvap | 86.68 | kPa | 596.16 | Calculated Property |
| Pvap | 134.41 | kPa | 612.79 | Calculated Property |
| Pvap | 202.64 | kPa | 629.41 | Calculated Property |
Similar Compounds
Find more compounds similar to 3,3-DIMETHYLGLUTARIC ACID.
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
- The Yaws Handbook of Vapor Pressure
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