- InChI
- InChI=1S/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h7-8,10H,4-6,9H2,1-3H3/b8-7-
- InChI Key
- IOBHVJHSBREPFR-FPLPWBNLSA-N
- Formula
- C10H20O2
- SMILES
- CCC=CCC(OCC)OCC
- Molecular Weight1
- 172.26
- CAS
- 73545-18-3
- Other Names
-
- 3-Hexene, 1,1-diethoxy-, (Z)-
- cis-1,1-Diethoxy-3-hexene
- (3Z)-1,1-Diethoxy-3-hexene
- (Z)-3-Hexenal diethyl acetal
- 3-Hexene, 1,1-diethoxy-, (3Z)-
- (Z)-1,1-diethoxyhex-3-ene
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Ip : 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 |
|---|---|---|---|
| ω | 0.4184 | Relay (1.0) Calculated Property | |
| ΔfG° | -98.90 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -469.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.03 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.742 | Crippen Calculated Property | |
| McVol | 159.200 | ml/mol | McGowan Calculated Property |
| Pc | 2159.31 | kPa | Joback Calculated Property |
| Ip | [1269.00; 1272.00] |
|
|
| Ip | 1269.00 | NIST | |
| Ip | 1272.00 | NIST | |
| Ip | 1269.00 | NIST | |
| Ip | 1272.00 | NIST | |
| Tboil | 442.41 | K | Relay (1.0) Calculated Property |
| Tc | 608.38 | K | Relay (1.0) Calculated Property |
| Tfus | 173.34 | K | Relay (1.0) Calculated Property |
| Vc | 0.580 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [234.11; 542.19] | 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 | 2.89340e+01 | |||
| Coefficient B | 8.53360e-01 | |||
| Coefficient C | -3.85200e-04 | |||
| Coefficient D | 4.51000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 234.11 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 284.62 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 330.73 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 372.57 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 410.30 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 444.06 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 473.99 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 500.22 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 522.91 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 542.19 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0044403; 0.0001573] | Pa×s | [226.84; 455.24] |
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 | -1.20749e+01 | |||
| Coefficient B | 1.51028e+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. | 226.84 | |||
| Temperature range, max. | 455.24 | |||
| η | 0.0044403 | Pa×s | 226.84 | Calculated Property |
| η | 0.0022723 | Pa×s | 252.22 | Calculated Property |
| η | 0.0013144 | Pa×s | 277.60 | Calculated Property |
| η | 0.0008333 | Pa×s | 302.97 | Calculated Property |
| η | 0.0005669 | Pa×s | 328.35 | Calculated Property |
| η | 0.0004076 | Pa×s | 353.73 | Calculated Property |
| η | 0.0003062 | Pa×s | 379.11 | Calculated Property |
| η | 0.0002385 | Pa×s | 404.48 | Calculated Property |
| η | 0.0001913 | Pa×s | 429.86 | Calculated Property |
| η | 0.0001573 | Pa×s | 455.24 | Calculated Property |
Similar Compounds
Find more compounds similar to cis-3-Hexenal diethyl acetal.
Sources
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