Chemical Properties of 2-Butanone, 1,3-dichloro-3-methyl

InChI

InChI=1S/C5H8Cl2O/c1-5(2,7)4(8)3-6/h3H2,1-2H3

InChI Key

NEVIWYGONGMZRK-UHFFFAOYSA-N

Formula

C5H8Cl2O

SMILES

CC(C)(Cl)C(=O)CCl

Molecular Weight¹

155.02

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-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
ΔfusH°	11.28	kJ/mol	Joback Calculated Property
IE	9.66	eV	Relay (1.0) Calculated Property
logPoct/wat	1.812		Crippen Calculated Property
McVol	107.360	ml/mol	McGowan Calculated Property
Inp	[932.00; 932.00]
Inp	932.00		NIST
Inp	932.00		NIST
Tboil	441.86	K	Relay (1.0) Calculated Property
Tfus	297.80	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[137.83; 284.31]	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			7.01100e+00
Coefficient B			5.90240e-01
Coefficient C			-4.42100e-04
Coefficient D			1.29160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	137.83	J/mol×K	273.00	Calculated Property
Cp,gas	166.21	J/mol×K	353.78	Calculated Property
Cp,gas	190.62	J/mol×K	434.56	Calculated Property
Cp,gas	211.45	J/mol×K	515.33	Calculated Property
Cp,gas	229.12	J/mol×K	596.11	Calculated Property
Cp,gas	244.03	J/mol×K	676.89	Calculated Property
Cp,gas	256.60	J/mol×K	757.67	Calculated Property
Cp,gas	267.23	J/mol×K	838.44	Calculated Property
Cp,gas	276.33	J/mol×K	919.22	Calculated Property
Cp,gas	284.31	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0053482; 0.0003686]	Pa×s	[258.30; 452.34]	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			-1.14664e+01
Coefficient B			1.61061e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			258.30
Temperature range, max.			452.34
η	0.0053482	Pa×s	258.30	Calculated Property
η	0.0033081	Pa×s	279.86	Calculated Property
η	0.0021918	Pa×s	301.42	Calculated Property
η	0.0015343	Pa×s	322.98	Calculated Property
η	0.0011230	Pa×s	344.54	Calculated Property
η	0.0008527	Pa×s	366.10	Calculated Property
η	0.0006677	Pa×s	387.66	Calculated Property
η	0.0005364	Pa×s	409.22	Calculated Property
η	0.0004405	Pa×s	430.78	Calculated Property
η	0.0003686	Pa×s	452.34	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butanone, 1,3-dichloro-3-methyl.

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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