Chemical Properties of Heptane, 3-(chloromethyl)- (CAS 123-04-6)

InChI

InChI=1S/C8H17Cl/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3

InChI Key

WLVCBAMXYMWGLJ-UHFFFAOYSA-N

Formula

C8H17Cl

SMILES

CCCCC(CC)CCl

Molecular Weight¹

148.68

CAS

123-04-6

Other Names

• 1-chloro-2-ethylhexane
• 2-ethylhexyl chloride
• 3-(chloromethyl)heptane
• hexane, 1-chloro-2-ethyl-

• 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).
• n₀ : Refractive Index.
• 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

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	44.20	kJ/mol	407.00	NIST
n0	[1.43260; 1.43260]		[293.10; 293.10]
n0	1.43260		293.10	Phase Equilibria of Binary Systems Comprising Formic Acid, N,N-Dimethylformamide, 1-Chloro-2-ethylhexane, and 2-Ethyl-1-hexanol
n0	1.43260		293.10	Vapor-Liquid Equilibria of Binary Systems Comprising 1-Chloro-2-ethylhexane and 2-Ethyl-1-hexanol

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[188.28; 440.86]	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			6.82500e+00
Coefficient B			7.76540e-01
Coefficient C			-4.35000e-04
Coefficient D			9.25000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	188.28	J/mol×K	273.00	Calculated Property
Cp,gas	231.20	J/mol×K	353.78	Calculated Property
Cp,gas	269.72	J/mol×K	434.56	Calculated Property
Cp,gas	304.14	J/mol×K	515.33	Calculated Property
Cp,gas	334.75	J/mol×K	596.11	Calculated Property
Cp,gas	361.84	J/mol×K	676.89	Calculated Property
Cp,gas	385.70	J/mol×K	757.67	Calculated Property
Cp,gas	406.63	J/mol×K	838.44	Calculated Property
Cp,gas	424.92	J/mol×K	919.22	Calculated Property
Cp,gas	440.87	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0088497; 0.0002744]	Pa×s	[194.84; 416.07]	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			-1.12602e+01
Coefficient B			1.27286e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			194.84
Temperature range, max.			416.07
η	0.0088497	Pa×s	194.84	Calculated Property
η	0.0042568	Pa×s	219.42	Calculated Property
η	0.0023729	Pa×s	244.00	Calculated Property
η	0.0014721	Pa×s	268.58	Calculated Property
η	0.0009894	Pa×s	293.17	Calculated Property
η	0.0007071	Pa×s	317.75	Calculated Property
η	0.0005303	Pa×s	342.33	Calculated Property
η	0.0004134	Pa×s	366.91	Calculated Property
η	0.0003325	Pa×s	391.49	Calculated Property
η	0.0002744	Pa×s	416.07	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[337.12; 479.79]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.48971e+01
Coefficient B			-3.97698e+03
Coefficient C			-6.49020e+01
Temperature range, min.			337.12
Temperature range, max.			479.79
Pvap	1.33	kPa	337.12	Calculated Property
Pvap	2.98	kPa	352.97	Calculated Property
Pvap	6.12	kPa	368.82	Calculated Property
Pvap	11.71	kPa	384.68	Calculated Property
Pvap	21.07	kPa	400.53	Calculated Property
Pvap	35.95	kPa	416.38	Calculated Property
Pvap	58.58	kPa	432.23	Calculated Property
Pvap	91.68	kPa	448.09	Calculated Property
Pvap	138.47	kPa	463.94	Calculated Property
Pvap	202.64	kPa	479.79	Calculated Property

Similar Compounds

Find more compounds similar to Heptane, 3-(chloromethyl)-.

Mixtures

• Formamide, N,N-dimethyl- + Heptane, 3-(chloromethyl)-
• Formic acid + Heptane, 3-(chloromethyl)-
• p-Xylene + Heptane, 3-(chloromethyl)-
• 2-Pyrrolidinone, 1-methyl- + Heptane, 3-(chloromethyl)-
• Heptane, 3-(chloromethyl)- + 1-Hexanol, 2-ethyl-
• Toluene + Heptane, 3-(chloromethyl)-

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Isobaric Vapor Liquid Equilibria for Binary Systems Comprising 1-Chloro-2-ethylhexane, 2-Ethyl-1-hexanol, p-Xylene, and N-Methylpyrrolidone (NMP) at 40.0 kPa
• Phase Equilibria of Binary Systems Comprising Formic Acid, N,N-Dimethylformamide, 1-Chloro-2-ethylhexane, and 2-Ethyl-1-hexanol
• Vapor-Liquid Equilibria of Binary Systems Comprising 1-Chloro-2-ethylhexane and 2-Ethyl-1-hexanol
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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