Chemical Properties of Ethanol, 2-chloro, chloroacetate

InChI

InChI=1S/C4H6Cl2O2/c5-1-2-8-4(7)3-6/h1-3H2

InChI Key

XPUCYTFPMSEFIN-UHFFFAOYSA-N

Formula

C4H6Cl2O2

SMILES

O=C(CCl)OCCCl

Molecular Weight¹

157.00

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-471.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.88	kJ/mol	Joback Calculated Property
ΔvapH°	48.00	kJ/mol	Relay (1.0) Calculated Property
IE	10.64	eV	Relay (1.0) Calculated Property
logPoct/wat	1.007		Crippen Calculated Property
McVol	99.140	ml/mol	McGowan Calculated Property
Inp	[990.00; 1016.00]
Inp	1002.00		NIST
Inp	990.00		NIST
Inp	1007.00		NIST
Inp	1016.00		NIST
Ip	[1755.00; 1803.00]
Ip	1759.00		NIST
Ip	1755.00		NIST
Ip	1789.00		NIST
Ip	1787.00		NIST
Ip	1792.00		NIST
Ip	1803.00		NIST
Tboil	462.15	K	Relay (1.0) Calculated Property
Tfus	257.61	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[133.48; 250.34]	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			5.04430e+01
Coefficient B			3.42600e-01
Coefficient C			-1.40000e-04
Coefficient D			-2.70000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	133.48	J/mol×K	273.00	Calculated Property
Cp,gas	154.01	J/mol×K	353.78	Calculated Property
Cp,gas	172.66	J/mol×K	434.56	Calculated Property
Cp,gas	189.45	J/mol×K	515.33	Calculated Property
Cp,gas	204.35	J/mol×K	596.11	Calculated Property
Cp,gas	217.36	J/mol×K	676.89	Calculated Property
Cp,gas	228.48	J/mol×K	757.67	Calculated Property
Cp,gas	237.68	J/mol×K	838.44	Calculated Property
Cp,gas	244.98	J/mol×K	919.22	Calculated Property
Cp,gas	250.34	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0047584; 0.0003222]	Pa×s	[237.01; 430.62]	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			-1.13368e+01
Coefficient B			1.41944e+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.			237.01
Temperature range, max.			430.62
η	0.0047584	Pa×s	237.01	Calculated Property
η	0.0028909	Pa×s	258.52	Calculated Property
η	0.0018961	Pa×s	280.03	Calculated Property
η	0.0013207	Pa×s	301.55	Calculated Property
η	0.0009654	Pa×s	323.06	Calculated Property
η	0.0007338	Pa×s	344.57	Calculated Property
η	0.0005760	Pa×s	366.08	Calculated Property
η	0.0004645	Pa×s	387.59	Calculated Property
η	0.0003831	Pa×s	409.10	Calculated Property
η	0.0003222	Pa×s	430.62	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 100.13]	kPa	[319.00; 478.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.58689e+01
Coefficient B			-4.83807e+03
Coefficient C			-4.84230e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			319.00
Temperature range, max.			478.00
Pvap	0.13	kPa	319.00	Calculated Property
Pvap	0.40	kPa	336.67	Calculated Property
Pvap	1.06	kPa	354.33	Calculated Property
Pvap	2.50	kPa	372.00	Calculated Property
Pvap	5.43	kPa	389.67	Calculated Property
Pvap	10.90	kPa	407.33	Calculated Property
Pvap	20.52	kPa	425.00	Calculated Property
Pvap	36.49	kPa	442.67	Calculated Property
Pvap	61.77	kPa	460.33	Calculated Property
Pvap	100.13	kPa	478.00	Calculated Property

Similar Compounds

Find more compounds similar to Ethanol, 2-chloro, chloroacetate.

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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