Chemical Properties of METHYL 3,3-DICHLOROPROPENOATE

InChI

InChI=1S/C4H4Cl2O2/c1-8-4(7)2-3(5)6/h2H,1H3

InChI Key

YPCKXQGCSGMTIR-UHFFFAOYSA-N

Formula

C4H4Cl2O2

SMILES

COC(=O)C=C(Cl)Cl

Molecular Weight¹

154.98

Other Names

• 3,3-Dichloropropenoic acid, methyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3510		Relay (1.0) Calculated Property
ΔfH°gas	-352.76	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.77	kJ/mol	Joback Calculated Property
ΔvapH°	51.95	kJ/mol	Relay (1.0) Calculated Property
IE	9.78	eV	Relay (1.0) Calculated Property
log10WS	-1.89		Relay (1.0) Calculated Property
logPoct/wat	1.478		Crippen Calculated Property
McVol	94.840	ml/mol	McGowan Calculated Property
Pc	3838.78	kPa	Joback Calculated Property
Inp	[906.00; 916.00]
Inp	916.00		NIST
Inp	906.00		NIST
Inp	916.00		NIST
Inp	916.00		NIST
Ip	[1365.00; 1382.00]
Ip	1382.00		NIST
Ip	1365.00		NIST
Ip	1382.00		NIST
Tboil	435.38	K	Relay (1.0) Calculated Property
Tc	620.11	K	Relay (1.0) Calculated Property
Tfus	223.24	K	Relay (1.0) Calculated Property
Vc	0.330	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation 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	[119.63; 219.49]	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			3.65700e+01
Coefficient B			3.62520e-01
Coefficient C			-2.26100e-04
Coefficient D			4.65000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	119.63	J/mol×K	273.00	Calculated Property
Cp,gas	138.58	J/mol×K	353.78	Calculated Property
Cp,gas	155.22	J/mol×K	434.56	Calculated Property
Cp,gas	169.71	J/mol×K	515.33	Calculated Property
Cp,gas	182.18	J/mol×K	596.11	Calculated Property
Cp,gas	192.78	J/mol×K	676.89	Calculated Property
Cp,gas	201.67	J/mol×K	757.67	Calculated Property
Cp,gas	208.98	J/mol×K	838.44	Calculated Property
Cp,gas	214.88	J/mol×K	919.22	Calculated Property
Cp,gas	219.49	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to METHYL 3,3-DICHLOROPROPENOATE.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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