- InChI
- InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
- InChI Key
- PUPZLCDOIYMWBV-UHFFFAOYSA-N
- Formula
- C4H10O2
- SMILES
- CC(O)CCO
- Molecular Weight1
- 90.12
- CAS
- 107-88-0
- Other Names
-
- (RS)-1,3-Butanediol
- 1,3-Butandiol
- 1,3-Butanodiol
- 1,3-Butylene glycol
- 1,3-Butylenglykol
- 1,3-Dihydroxybutane
- 1-Methyl-1,3-propanediol
- BD
- Butane-1,3-diol
- Butanediol,1,3-
- Butylene glycol
- Methyltrimethylene glycol
- NSC 402145
- «beta»-Butylene glycol
- «beta»-Butylene glycol
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- EA : Electron affinity (eV).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : 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 |
|---|---|---|---|
| ΔcH°liquid | [-2502.20; -2488.00] | kJ/mol |
|
| ΔcH°liquid | -2502.20 ± 2.10 | kJ/mol | NIST |
| ΔcH°liquid | -2488.00 | kJ/mol | NIST |
| EA | 0.01 ± 0.00 | eV | NIST |
| ΔfG° | -293.28 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-447.10; -433.00] | kJ/mol |
|
| ΔfH°gas | -433.00 ± 3.00 | kJ/mol | NIST |
| ΔfH°gas | -447.10 | kJ/mol | NIST |
| ΔfH°liquid | [-515.10; -501.00] | kJ/mol |
|
| ΔfH°liquid | -501.00 ± 2.00 | kJ/mol | NIST |
| ΔfH°liquid | -515.10 | kJ/mol | NIST |
| ΔfusH° | 10.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [68.00; 74.50] | kJ/mol |
|
| ΔvapH° | 72.60 ± 0.30 | kJ/mol | NIST |
| ΔvapH° | 72.80 ± 0.60 | kJ/mol | NIST |
| ΔvapH° | 74.50 ± 1.00 | kJ/mol | NIST |
| ΔvapH° | 68.00 | kJ/mol | NIST |
| log10WS | -0.14 | Crippen Calculated Property | |
| logPoct/wat | -0.250 | Crippen Calculated Property | |
| McVol | 78.960 | ml/mol | McGowan Calculated Property |
| Pc | 5029.93 | kPa | Joback Calculated Property |
| Inp | [765.00; 821.00] |
|
|
| Inp | 821.00 | NIST | |
| Inp | 789.00 | NIST | |
| Inp | 810.00 | NIST | |
| Inp | 785.00 | NIST | |
| Inp | 815.00 | NIST | |
| Inp | 777.00 | NIST | |
| Inp | 782.00 | NIST | |
| Inp | 789.00 | NIST | |
| Inp | 788.00 | NIST | |
| Inp | 801.00 | NIST | |
| Inp | 765.00 | NIST | |
| Inp | 777.00 | NIST | |
| Inp | 784.00 | NIST | |
| Inp | 784.00 | NIST | |
| Inp | 801.00 | NIST | |
| Inp | 789.00 | NIST | |
| Inp | 785.00 | NIST | |
| Inp | 788.00 | NIST | |
| Inp | 821.00 | NIST | |
| I | [1556.00; 1619.00] |
|
|
| I | 1556.00 | NIST | |
| I | 1578.00 | NIST | |
| I | 1576.00 | NIST | |
| I | 1594.00 | NIST | |
| I | 1558.00 | NIST | |
| I | 1600.00 | NIST | |
| I | 1594.00 | NIST | |
| I | 1619.00 | NIST | |
| I | 1556.00 | NIST | |
| I | 1576.00 | NIST | |
| I | 1556.00 | NIST | |
| I | 1594.00 | NIST | |
| Tboil | [476.70; 481.43] | K |
|
| Tboil | Outlier 476.70 | K | NIST |
| Tboil | 481.43 ± 0.05 | K | NIST |
| Tboil | 480.15 ± 1.00 | K | NIST |
| Tboil | 480.65 ± 1.00 | K | NIST |
| Tboil | 481.15 ± 1.00 | K | NIST |
| Tboil | 480.15 ± 1.00 | K | NIST |
| Tboil | 478.65 ± 3.00 | K | NIST |
| Tboil | 480.65 ± 0.70 | K | NIST |
| Tc | 636.47 | K | Joback Calculated Property |
| Tfus | 241.48 | K | Joback Calculated Property |
| Vc | 0.291 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [173.31; 209.35] | J/mol×K | [474.84; 636.47] |
|
|
T(K) Ideal gas heat capacity (J/mol×K) 170 180 190 200 210 500 550 600 | ||||
| Cp,gas | 173.31 | J/mol×K | 474.84 | Joback Calculated Property |
| Cp,gas | 179.93 | J/mol×K | 501.78 | Joback Calculated Property |
| Cp,gas | 186.29 | J/mol×K | 528.72 | Joback Calculated Property |
| Cp,gas | 192.41 | J/mol×K | 555.66 | Joback Calculated Property |
| Cp,gas | 198.29 | J/mol×K | 582.59 | Joback Calculated Property |
| Cp,gas | 203.94 | J/mol×K | 609.53 | Joback Calculated Property |
| Cp,gas | 209.35 | J/mol×K | 636.47 | Joback Calculated Property |
| Cp,liquid | 227.20 | J/mol×K | 303.00 | NIST |
| η | [0.0001265; 0.6060212] | Pa×s | [241.48; 474.84] |
|
|
T(K) Dynamic viscosity (Pa×s) 0 0.1 0.2 0.3 0.4 0.5 0.6 300 400 | ||||
| η | 0.6060212 | Pa×s | 241.48 | Joback Calculated Property |
| η | 0.0554139 | Pa×s | 280.37 | Joback Calculated Property |
| η | 0.0090753 | Pa×s | 319.27 | Joback Calculated Property |
| η | 0.0022017 | Pa×s | 358.16 | Joback Calculated Property |
| η | 0.0007050 | Pa×s | 397.05 | Joback Calculated Property |
| η | 0.0002766 | Pa×s | 435.95 | Joback Calculated Property |
| η | 0.0001265 | Pa×s | 474.84 | Joback Calculated Property |
| ΔvapH | [54.40; 72.30] | kJ/mol | [373.00; 451.50] |
|
|
T(K) Enthalpy of vaporization at a given temperature (kJ/mol) 55 60 65 70 380 400 420 440 | ||||
| ΔvapH | 68.00 ± 2.00 | kJ/mol | 373.00 | NIST |
| ΔvapH | 59.70 | kJ/mol | 398.00 | NIST |
| ΔvapH | 67.60 | kJ/mol | 422.50 | NIST |
| ΔvapH | 64.10 ± 0.60 | kJ/mol | 441.50 | NIST |
| ΔvapH | 59.50 ± 0.50 | kJ/mol | 441.50 | NIST |
| ΔvapH | 54.40 ± 0.60 | kJ/mol | 441.50 | NIST |
| ΔvapH | 72.30 ± 0.80 | kJ/mol | 441.50 | NIST |
| ΔvapH | 68.30 ± 0.70 | kJ/mol | 441.50 | NIST |
| ΔvapH | 58.10 | kJ/mol | 451.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [3.86e-11; 5009.63] | kPa | [196.15; 643.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.93946e+02 | |||
| Coefficient B | -1.61131e+04 | |||
| Coefficient C | -2.58392e+01 | |||
| Coefficient D | 1.62357e-05 | |||
| Temperature range, min. | 196.15 | |||
| Temperature range, max. | 643.00 | |||
|
T(K) Vapor pressure (kPa) 0 1000 2000 3000 4000 5000 200 400 600 | ||||
| Pvap | 3.86e-11 | kPa | 196.15 | Calculated Property |
| Pvap | 2.60e-06 | kPa | 245.80 | Calculated Property |
| Pvap | 2.11e-03 | kPa | 295.45 | Calculated Property |
| Pvap | 0.16 | kPa | 345.10 | Calculated Property |
| Pvap | 3.27 | kPa | 394.75 | Calculated Property |
| Pvap | 28.78 | kPa | 444.40 | Calculated Property |
| Pvap | 151.89 | kPa | 494.05 | Calculated Property |
| Pvap | 580.34 | kPa | 543.70 | Calculated Property |
| Pvap | 1811.75 | kPa | 593.35 | Calculated Property |
| Pvap | 5009.63 | kPa | 643.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Butanediol.
Sources
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