Chemical Properties of 1,3-Propanediol bis(alpha,alpha-di-chloropropionate)

InChI

InChI=1S/C9H12Cl4O4/c1-8(10,11)6(14)16-4-3-5-17-7(15)9(2,12)13/h3-5H2,1-2H3

InChI Key

MFPNTKLWBHEOMV-UHFFFAOYSA-N

Formula

C9H12Cl4O4

SMILES

CC(Cl)(Cl)C(=O)OCCCOC(=O)C(C)(Cl)Cl

Molecular Weight¹

326.00

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[279.78; 535.88]	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			4.81430e+01
Coefficient B			1.02804e+00
Coefficient C			-7.01800e-04
Coefficient D			1.61500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	279.78	J/mol×K	273.00	Calculated Property
Cp,gas	331.16	J/mol×K	353.78	Calculated Property
Cp,gas	375.61	J/mol×K	434.56	Calculated Property
Cp,gas	413.65	J/mol×K	515.33	Calculated Property
Cp,gas	445.80	J/mol×K	596.11	Calculated Property
Cp,gas	472.55	J/mol×K	676.89	Calculated Property
Cp,gas	494.42	J/mol×K	757.67	Calculated Property
Cp,gas	511.93	J/mol×K	838.44	Calculated Property
Cp,gas	525.58	J/mol×K	919.22	Calculated Property
Cp,gas	535.88	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018883; 0.0001255]	Pa×s	[400.37; 615.71]	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			-1.40241e+01
Coefficient B			3.10368e+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.			400.37
Temperature range, max.			615.71
η	0.0018883	Pa×s	400.37	Calculated Property
η	0.0012196	Pa×s	424.30	Calculated Property
η	0.0008254	Pa×s	448.22	Calculated Property
η	0.0005811	Pa×s	472.15	Calculated Property
η	0.0004232	Pa×s	496.08	Calculated Property
η	0.0003174	Pa×s	520.00	Calculated Property
η	0.0002441	Pa×s	543.93	Calculated Property
η	0.0001919	Pa×s	567.86	Calculated Property
η	0.0001539	Pa×s	591.78	Calculated Property
η	0.0001255	Pa×s	615.71	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Propanediol bis(alpha,alpha-di-chloropropionate).

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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