- InChI
- InChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)
- InChI Key
- MLMQPDHYNJCQAO-UHFFFAOYSA-N
- Formula
- C6H12O2
- SMILES
- CC(C)(C)CC(=O)O
- Molecular Weight1
- 116.16
- CAS
- 1070-83-3
- Other Names
-
- (CH3)3CCH2COOH
- 3,3-Dimethyl-n-butyric acid
- 3,3-Dimethylbutanoic acid
- 3,3-Dimethylbutyric acid
- Butyric acid, 3,3-dimethyl-
- t-Butylacetic acid
- tert-Butylacetic 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- 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 | 0.6180 | Relay (1.0) Calculated Property | |
| ΔfG° | -341.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -540.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.03 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.00 ± 0.90 | kJ/mol | NIST |
| IE | 9.83 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.63 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.507 | Crippen Calculated Property | |
| McVol | 102.840 | ml/mol | McGowan Calculated Property |
| Pc | 3517.91 | kPa | Joback Calculated Property |
| Tboil | [460.70; 463.20] | K |
|
| Tboil | 460.70 | K | NIST |
| Tboil | 463.20 | K | NIST |
| Tc | 635.13 | K | Relay (1.0) Calculated Property |
| Tfus | 280.00 ± 2.00 | K | NIST |
| Vc | 0.367 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [229.18; 285.37] | J/mol×K | [479.16; 680.39] |
|
| Cp,gas | 229.18 | J/mol×K | 479.16 | Joback Calculated Property |
| Cp,gas | 240.11 | J/mol×K | 512.70 | Joback Calculated Property |
| Cp,gas | 250.37 | J/mol×K | 546.24 | Joback Calculated Property |
| Cp,gas | 259.99 | J/mol×K | 579.77 | Joback Calculated Property |
| Cp,gas | 269.01 | J/mol×K | 613.31 | Joback Calculated Property |
| Cp,gas | 277.45 | J/mol×K | 646.85 | Joback Calculated Property |
| Cp,gas | 285.37 | J/mol×K | 680.39 | Joback Calculated Property |
| η | [0.0002915; 0.0020475] | Pa×s | [320.40; 479.16] |
|
| η | 0.0020475 | Pa×s | 320.40 | Joback Calculated Property |
| η | 0.0013071 | Pa×s | 346.86 | Joback Calculated Property |
| η | 0.0008893 | Pa×s | 373.32 | Joback Calculated Property |
| η | 0.0006367 | Pa×s | 399.78 | Joback Calculated Property |
| η | 0.0004751 | Pa×s | 426.24 | Joback Calculated Property |
| η | 0.0003669 | Pa×s | 452.70 | Joback Calculated Property |
| η | 0.0002915 | Pa×s | 479.16 | Joback Calculated Property |
| ΔvapH | 63.60 ± 0.90 | kJ/mol | 304.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [351.23; 486.66] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.57473e+01 | |||
| Coefficient B | -4.34913e+03 | |||
| Coefficient C | -6.99060e+01 | |||
| Temperature range, min. | 351.23 | |||
| Temperature range, max. | 486.66 | |||
| Pvap | 1.33 | kPa | 351.23 | Calculated Property |
| Pvap | 2.92 | kPa | 366.28 | Calculated Property |
| Pvap | 5.94 | kPa | 381.33 | Calculated Property |
| Pvap | 11.31 | kPa | 396.37 | Calculated Property |
| Pvap | 20.34 | kPa | 411.42 | Calculated Property |
| Pvap | 34.81 | kPa | 426.47 | Calculated Property |
| Pvap | 57.04 | kPa | 441.52 | Calculated Property |
| Pvap | 89.95 | kPa | 456.56 | Calculated Property |
| Pvap | 137.09 | kPa | 471.61 | Calculated Property |
| Pvap | 202.66 | kPa | 486.66 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 3,3-dimethyl-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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