Chemical Properties of 1,4-Dioxane-2-carboxylic acid, 3-phenyl, ethyl ester

1,4-Dioxane-2-carboxylic acid, 3-phenyl, ethyl ester

InChI
InChI=1S/C13H16O4/c1-2-15-13(14)12-11(16-8-9-17-12)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3
InChI Key
AZBRMQHBGBXAAL-UHFFFAOYSA-N
Formula
C13H16O4
SMILES
CCOC(=O)C1OCCOC1c1ccccc1
Molecular Weight1
236.26
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Physical Properties

Property Value Unit Source
ω 0.4993 Relay (1.0) Calculated Property
ΔfusH° 36.70 kJ/mol Joback Calculated Property
ΔvapH° 89.92 kJ/mol Relay (1.0) Calculated Property
IE 8.76 eV Relay (1.0) Calculated Property
log10WS -1.74 Relay (1.0) Calculated Property
logPoct/wat 1.706 Crippen Calculated Property
McVol 178.590 ml/mol McGowan Calculated Property
Pc 2561.10 kPa Joback Calculated Property
Inp [1685.00; 1685.00]   Show Hide
Inp 1685.00 NIST
Inp 1685.00 NIST
Tboil 578.42 K Relay (1.0) Calculated Property
Tc 797.17 K Relay (1.0) Calculated Property
Tfus 319.48 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [239.21; 610.37] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A-4.24490e+01
Coefficient B1.19472e+00
Coefficient C-6.17800e-04
Coefficient D7.59000e-08
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 239.21 J/mol×K 273.00 Calculated Property
Cp,gas 306.25 J/mol×K 353.78 Calculated Property
Cp,gas 366.29 J/mol×K 434.56 Calculated Property
Cp,gas 419.55 J/mol×K 515.33 Calculated Property
Cp,gas 466.28 J/mol×K 596.11 Calculated Property
Cp,gas 506.72 J/mol×K 676.89 Calculated Property
Cp,gas 541.11 J/mol×K 757.67 Calculated Property
Cp,gas 569.69 J/mol×K 838.44 Calculated Property
Cp,gas 592.69 J/mol×K 919.22 Calculated Property
Cp,gas 610.37 J/mol×K 1000.00 Calculated Property
Property Value Unit Temperature (K) Source
η [0.0027769; 0.0002002] Pa×s [361.30; 617.86] Joback Predicted correlation Show Hide
EquationY = exp(A + B/T + C·ln(T) + D·T^E)
Y is η in Pa×s, T in K
Coefficient A-1.22190e+01
Coefficient B2.28798e+03
Coefficient C0.00000e+00
Coefficient D0.00000e+00
Coefficient E0.00000e+00
CommentLiquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.361.30
Temperature range, max.617.86
η 0.0027769 Pa×s 361.30 Calculated Property
η 0.0017476 Pa×s 389.81 Calculated Property
η 0.0011715 Pa×s 418.31 Calculated Property
η 0.0008264 Pa×s 446.82 Calculated Property
η 0.0006079 Pa×s 475.33 Calculated Property
η 0.0004629 Pa×s 503.83 Calculated Property
η 0.0003630 Pa×s 532.34 Calculated Property
η 0.0002918 Pa×s 560.85 Calculated Property
η 0.0002395 Pa×s 589.36 Calculated Property
η 0.0002002 Pa×s 617.86 Calculated Property

Similar Compounds

Propanoic acid, 2,3-diethoxy-3-phenyl, ethyl ester, erythro. Propanoic acid, 2,3-diethoxy-3-phenyl, ethyl ester, threo. 1,4-Dioxepane-2-carboxylic acid, 3-phenyl, ethyl ester, cis. 1,4-Dioxepane-2-carboxylic acid, 3-phenyl, ethyl ester, trans. nitrofurantoin. Moexipril Me. risperidone. Moexipril desethyl 3Me (Moexprilate 3Me). 1H-pyrazolo[3,4-d]pyrimidine, 4-(methylthio)-1-beta-d-ribofuranosyl-, 2',3',5'-tribenzoate. 1-Methyl-6«alpha»,7«alpha»-dihydroxyestrone, TMS. Shinflavanone. N6-(cyclotetramethylene-tertbutylsilyl)-Adenosine, 2',3',5'-tris-O-TBDMS. Normorphine, N-trimethylsilyl-, bis(trimethylsilyl) ether. DIHYDROERGOTAMINE. Ajmaline.

Find more compounds similar to 1,4-Dioxane-2-carboxylic acid, 3-phenyl, ethyl ester.

Sources

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