Chemical Properties of Acetic acid, dichloro-, methyl ester (CAS 116-54-1)

InChI

InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3

InChI Key

HKMLRUAPIDAGIE-UHFFFAOYSA-N

Formula

C3H4Cl2O2

SMILES

COC(=O)C(Cl)Cl

Molecular Weight¹

142.97

CAS

116-54-1

Other Names

• Dichloroacetic acid methyl ester
• Methyl dichloroacetate
• UN 2299

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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	0.3317		Relay (1.0) Calculated Property
ΔcH°liquid	[-1316.00; -1312.00]	kJ/mol
ΔcH°liquid	-1316.00 ± 4.00	kJ/mol	NIST
ΔcH°liquid	-1312.00	kJ/mol	NIST
ΔfH°gas	-425.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.77	kJ/mol	Joback Calculated Property
ΔvapH°	[38.00; 47.72]	kJ/mol
ΔvapH°	47.72 ± 0.10	kJ/mol	NIST
ΔvapH°	47.70 ± 0.10	kJ/mol	NIST
ΔvapH°	38.00	kJ/mol	NIST
IE	10.93	eV	Relay (1.0) Calculated Property
logPoct/wat	0.963		Crippen Calculated Property
McVol	85.050	ml/mol	McGowan Calculated Property
Pc	4072.51	kPa	Joback Calculated Property
Inp	[785.00; 835.00]
Inp	808.00		NIST
Inp	791.00		NIST
Inp	785.00		NIST
Inp	821.00		NIST
Inp	Outlier 835.00		NIST
Inp	792.00		NIST
Inp	786.00		NIST
Inp	811.50		NIST
Inp	810.00		NIST
Inp	808.00		NIST
Inp	792.00		NIST
I	[1361.00; 1391.00]
I	1361.00		NIST
I	1387.00		NIST
I	1365.00		NIST
I	1362.00		NIST
I	1391.00		NIST
I	1361.00		NIST
Tboil	[416.00; 416.00]	K
Tboil	416.00	K	NIST
Tboil	416.00 ± 3.00	K	NIST
Tc	615.84	K	Relay (1.0) Calculated Property
Tfus	221.20 ± 0.02	K	NIST
Vc	0.305	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[44.90; 47.20]	kJ/mol	[346.00; 406.00]
ΔvapH	47.20	kJ/mol	346.00	NIST
ΔvapH	44.90	kJ/mol	406.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[111.96; 199.29]	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			4.96700e+01
Coefficient B			2.53520e-01
Coefficient C			-8.88000e-05
Coefficient D			-1.51000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	111.96	J/mol×K	273.00	Calculated Property
Cp,gas	127.58	J/mol×K	353.78	Calculated Property
Cp,gas	141.83	J/mol×K	434.56	Calculated Property
Cp,gas	154.67	J/mol×K	515.33	Calculated Property
Cp,gas	166.04	J/mol×K	596.11	Calculated Property
Cp,gas	175.91	J/mol×K	676.89	Calculated Property
Cp,gas	184.21	J/mol×K	757.67	Calculated Property
Cp,gas	190.91	J/mol×K	838.44	Calculated Property
Cp,gas	195.95	J/mol×K	919.22	Calculated Property
Cp,gas	199.29	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0054996; 0.0003006]	Pa×s	[221.20; 418.71]	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			-1.13654e+01
Coefficient B			1.36310e+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.			221.20
Temperature range, max.			418.71
η	0.0054996	Pa×s	221.20	Calculated Property
η	0.0031534	Pa×s	243.15	Calculated Property
η	0.0019826	Pa×s	265.09	Calculated Property
η	0.0013381	Pa×s	287.04	Calculated Property
η	0.0009550	Pa×s	308.98	Calculated Property
η	0.0007128	Pa×s	330.93	Calculated Property
η	0.0005517	Pa×s	352.87	Calculated Property
η	0.0004400	Pa×s	374.82	Calculated Property
η	0.0003599	Pa×s	396.76	Calculated Property
η	0.0003006	Pa×s	418.71	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[310.95; 441.80]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.47756e+01
Coefficient B			-3.57133e+03
Coefficient C			-6.44470e+01
Temperature range, min.			310.95
Temperature range, max.			441.80
Pvap	1.33	kPa	310.95	Calculated Property
Pvap	2.99	kPa	325.49	Calculated Property
Pvap	6.15	kPa	340.03	Calculated Property
Pvap	11.77	kPa	354.57	Calculated Property
Pvap	21.18	kPa	369.11	Calculated Property
Pvap	36.13	kPa	383.64	Calculated Property
Pvap	58.83	kPa	398.18	Calculated Property
Pvap	91.95	kPa	412.72	Calculated Property
Pvap	138.68	kPa	427.26	Calculated Property
Pvap	202.65	kPa	441.80	Calculated Property
Pvap	[0.13; 100.66]	kPa	[276.40; 416.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.57856e+01
Coefficient B			-4.19176e+03
Coefficient C			-4.08570e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			276.40
Temperature range, max.			416.00
Pvap	0.13	kPa	276.40	Calculated Property
Pvap	0.40	kPa	291.91	Calculated Property
Pvap	1.06	kPa	307.42	Calculated Property
Pvap	2.52	kPa	322.93	Calculated Property
Pvap	5.47	kPa	338.44	Calculated Property
Pvap	11.00	kPa	353.96	Calculated Property
Pvap	20.69	kPa	369.47	Calculated Property
Pvap	36.76	kPa	384.98	Calculated Property
Pvap	62.17	kPa	400.49	Calculated Property
Pvap	100.66	kPa	416.00	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, dichloro-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
These property values are available through the Cheméo API. A free account gives you an access key.