Chemical Properties of Cyclohexene, 3-chloro- (CAS 2441-97-6)

InChI

InChI=1S/C6H9Cl/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2

InChI Key

LNGQLHZIYFQUIR-UHFFFAOYSA-N

Formula

C6H9Cl

SMILES

ClC1C=CCCC1

Molecular Weight¹

116.59

CAS

2441-97-6

Other Names

• 3-Cyclohexenyl chloride
• 3-Chloro-1-cyclohexene
• 3-Chlorocyclohexene
• 3-Chlorocyclohexene-1

• 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.
• 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
ΔfusH°	8.55	kJ/mol	Joback Calculated Property
IE	9.44	eV	Relay (1.0) Calculated Property
logPoct/wat	2.334		Crippen Calculated Property
McVol	92.480	ml/mol	McGowan Calculated Property
Inp	[857.00; 887.00]
Inp	887.00		NIST
Inp	857.00		NIST
Inp	857.00		NIST
Ip	[1215.00; 1215.00]
Ip	1215.00		NIST
Ip	1215.00		NIST
Tboil	417.52	K	Relay (1.0) Calculated Property
Tfus	188.29	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	[101.58; 290.92]	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			-4.75000e+01
Coefficient B			6.46700e-01
Coefficient C			-3.91280e-04
Coefficient D			8.30000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	101.58	J/mol×K	273.00	Calculated Property
Cp,gas	135.99	J/mol×K	353.78	Calculated Property
Cp,gas	166.45	J/mol×K	434.56	Calculated Property
Cp,gas	193.21	J/mol×K	515.33	Calculated Property
Cp,gas	216.55	J/mol×K	596.11	Calculated Property
Cp,gas	236.71	J/mol×K	676.89	Calculated Property
Cp,gas	253.97	J/mol×K	757.67	Calculated Property
Cp,gas	268.58	J/mol×K	838.44	Calculated Property
Cp,gas	280.81	J/mol×K	919.22	Calculated Property
Cp,gas	290.92	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0049779; 0.0002536]	Pa×s	[195.44; 425.93]	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			-1.08043e+01
Coefficient B			1.07523e+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.			195.44
Temperature range, max.			425.93
η	0.0049779	Pa×s	195.44	Calculated Property
η	0.0026316	Pa×s	221.05	Calculated Property
η	0.0015881	Pa×s	246.66	Calculated Property
η	0.0010539	Pa×s	272.27	Calculated Property
η	0.0007505	Pa×s	297.88	Calculated Property
η	0.0005640	Pa×s	323.49	Calculated Property
η	0.0004419	Pa×s	349.10	Calculated Property
η	0.0003580	Pa×s	374.71	Calculated Property
η	0.0002980	Pa×s	400.32	Calculated Property
η	0.0002536	Pa×s	425.93	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexene, 3-chloro-.

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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