Chemical Properties of 2-Butanone, 3-chloro- (CAS 4091-39-8)

InChI

InChI=1S/C4H7ClO/c1-3(5)4(2)6/h3H,1-2H3

InChI Key

OIMRLHCSLQUXLL-UHFFFAOYSA-N

Formula

C4H7ClO

SMILES

CC(=O)C(C)Cl

Molecular Weight¹

106.55

CAS

4091-39-8

Other Names

• 1-Chloroethyl methyl ketone
• 2-Chloro-3-butanone
• 3-Chloro-2-butanone
• 3-Chlorobutanone
• 3-chlorobutan-2-one

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-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	0.3136		Relay (1.0) Calculated Property
ΔfG°	-160.49	kJ/mol	Joback Calculated Property
ΔfH°gas	-291.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	8.39	kJ/mol	Joback Calculated Property
ΔvapH°	41.69	kJ/mol	Relay (1.0) Calculated Property
IE	9.93	eV	Relay (1.0) Calculated Property
log10WS	-0.24		Relay (1.0) Calculated Property
logPoct/wat	1.203		Crippen Calculated Property
McVol	81.030	ml/mol	McGowan Calculated Property
Pc	4067.32	kPa	Joback Calculated Property
Inp	[704.00; 748.00]
Inp	704.00		NIST
Inp	704.00		NIST
Inp	704.00		NIST
Inp	704.00		NIST
Inp	748.00		NIST
Tboil	388.20	K	NIST
Tc	584.46	K	Relay (1.0) Calculated Property
Tfus	227.55	K	Relay (1.0) Calculated Property
Vc	0.296	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[104.35; 223.52]	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			1.78200e+01
Coefficient B			3.68540e-01
Coefficient C			-1.98700e-04
Coefficient D			3.58600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	104.35	J/mol×K	273.00	Calculated Property
Cp,gas	124.92	J/mol×K	353.78	Calculated Property
Cp,gas	143.39	J/mol×K	434.56	Calculated Property
Cp,gas	159.88	J/mol×K	515.33	Calculated Property
Cp,gas	174.50	J/mol×K	596.11	Calculated Property
Cp,gas	187.36	J/mol×K	676.89	Calculated Property
Cp,gas	198.58	J/mol×K	757.67	Calculated Property
Cp,gas	208.27	J/mol×K	838.44	Calculated Property
Cp,gas	216.55	J/mol×K	919.22	Calculated Property
Cp,gas	223.52	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0053672; 0.0003016]	Pa×s	[199.69; 401.98]	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			-1.09484e+01
Coefficient B			1.14241e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			199.69
Temperature range, max.			401.98
η	0.0053672	Pa×s	199.69	Calculated Property
η	0.0030087	Pa×s	222.17	Calculated Property
η	0.0018759	Pa×s	244.64	Calculated Property
η	0.0012664	Pa×s	267.12	Calculated Property
η	0.0009087	Pa×s	289.60	Calculated Property
η	0.0006839	Pa×s	312.07	Calculated Property
η	0.0005348	Pa×s	334.55	Calculated Property
η	0.0004314	Pa×s	357.03	Calculated Property
η	0.0003569	Pa×s	379.50	Calculated Property
η	0.0003016	Pa×s	401.98	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.62]	kPa	[284.40; 416.63]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.61158e+01
Coefficient B			-4.50148e+03
Coefficient C			0.00000e+00
Temperature range, min.			284.40
Temperature range, max.			416.63
Pvap	1.33	kPa	284.40	Calculated Property
Pvap	2.90	kPa	299.09	Calculated Property
Pvap	5.87	kPa	313.78	Calculated Property
Pvap	11.15	kPa	328.48	Calculated Property
Pvap	20.05	kPa	343.17	Calculated Property
Pvap	34.36	kPa	357.86	Calculated Property
Pvap	56.43	kPa	372.55	Calculated Property
Pvap	89.25	kPa	387.25	Calculated Property
Pvap	136.51	kPa	401.94	Calculated Property
Pvap	202.62	kPa	416.63	Calculated Property

Similar Compounds

Find more compounds similar to 2-Butanone, 3-chloro-.

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.
These property values are available through the Cheméo API. A free account gives you an access key.