- InChI
- InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
- InChI Key
- PUPZLCDOIYMWBV-SCSAIBSYSA-N
- Formula
- C4H10O2
- SMILES
- C[C@H](O)CCO
- Molecular Weight1
- 90.12
- CAS
- 24621-61-2
- Other Names
-
- (+)-1,3-Butanediol
- (S)-(+)-1,3-Butanediol
- (S)-(+)-butane-1,3-diol
- D-Butane-1,3-diol
- 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 | 0.6738 | Relay (1.0) Calculated Property | |
| ΔfG° | -293.28 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -460.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.77 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.39 | eV | Relay (1.0) Calculated Property |
| log10WS | 0.46 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.250 | Crippen Calculated Property | |
| McVol | 78.960 | ml/mol | McGowan Calculated Property |
| Pc | 5029.93 | kPa | Joback Calculated Property |
| Tboil | 476.63 | K | Relay (1.0) Calculated Property |
| Tc | 639.16 | K | Relay (1.0) Calculated Property |
| Tfus | 256.19 | K | Relay (1.0) Calculated Property |
| Vc | 0.292 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 382.20 | K | 1.90 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [115.03; 263.57] | 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 | 8.15200e+00 | |||
| Coefficient B | 4.57720e-01 | |||
| Coefficient C | -2.57800e-04 | |||
| Coefficient D | 5.55000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 115.03 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 140.27 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 162.93 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 183.16 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 201.15 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 217.07 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 231.10 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 243.41 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 254.17 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 263.57 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.6060212; 0.0002243] | Pa×s | [241.48; 445.72] |
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 | -1.77448e+01 | |||
| Coefficient B | 4.16408e+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. | 241.48 | |||
| Temperature range, max. | 445.72 | |||
| η | 0.6060212 | Pa×s | 241.48 | Calculated Property |
| η | 0.1377739 | Pa×s | 264.17 | Calculated Property |
| η | 0.0395939 | Pa×s | 286.87 | Calculated Property |
| η | 0.0136612 | Pa×s | 309.56 | Calculated Property |
| η | 0.0054510 | Pa×s | 332.25 | Calculated Property |
| η | 0.0024462 | Pa×s | 354.95 | Calculated Property |
| η | 0.0012087 | Pa×s | 377.64 | Calculated Property |
| η | 0.0006469 | Pa×s | 400.33 | Calculated Property |
| η | 0.0003703 | Pa×s | 423.02 | Calculated Property |
| η | 0.0002243 | Pa×s | 445.72 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [331.56; 504.69] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.31657e+01 | |||
| Coefficient B | -3.48576e+03 | |||
| Coefficient C | -6.08840e+01 | |||
| Temperature range, min. | 331.56 | |||
| Temperature range, max. | 504.69 | |||
| Pvap | 1.33 | kPa | 331.56 | Calculated Property |
| Pvap | 3.13 | kPa | 350.80 | Calculated Property |
| Pvap | 6.62 | kPa | 370.03 | Calculated Property |
| Pvap | 12.82 | kPa | 389.27 | Calculated Property |
| Pvap | 23.06 | kPa | 408.51 | Calculated Property |
| Pvap | 39.02 | kPa | 427.74 | Calculated Property |
| Pvap | 62.64 | kPa | 446.98 | Calculated Property |
| Pvap | 96.15 | kPa | 466.22 | Calculated Property |
| Pvap | 141.96 | kPa | 485.45 | Calculated Property |
| Pvap | 202.64 | kPa | 504.69 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Butanediol, (S)-.
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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