Chemical Properties of Hexane, 3-iodo- (CAS 31294-91-4)

InChI

InChI=1S/C6H13I/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3

InChI Key

QQKICFXKOIDMSQ-UHFFFAOYSA-N

Formula

C6H13I

SMILES

CCCC(I)CC

Molecular Weight¹

212.07

CAS

31294-91-4

Other Names

• 3-Iodohexane

• 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).
• 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.
• I_p : 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	0.3011		Relay (1.0) Calculated Property
ΔfG°	55.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-59.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.18	kJ/mol	Joback Calculated Property
ΔvapH°	47.66	kJ/mol	Relay (1.0) Calculated Property
IE	8.76	eV	Relay (1.0) Calculated Property
log10WS	-3.77		Relay (1.0) Calculated Property
logPoct/wat	3.000		Crippen Calculated Property
McVol	121.220	ml/mol	McGowan Calculated Property
Pc	3059.17	kPa	Joback Calculated Property
Inp	[972.00; 1036.00]
Inp	1036.00		NIST
Inp	1036.00		NIST
Inp	972.00		NIST
Inp	972.00		NIST
Ip	[1182.00; 1182.00]
Ip	1182.00		NIST
Ip	1182.00		NIST
Tboil	435.33	K	Relay (1.0) Calculated Property
Tc	649.61	K	Relay (1.0) Calculated Property
Tfus	174.55	K	Relay (1.0) Calculated Property
Vc	0.441	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[149.53; 338.58]	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			7.44300e+00
Coefficient B			6.18740e-01
Coefficient C			-3.87200e-04
Coefficient D			9.96000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	149.53	J/mol×K	273.00	Calculated Property
Cp,gas	182.29	J/mol×K	353.78	Calculated Property
Cp,gas	211.37	J/mol×K	434.56	Calculated Property
Cp,gas	237.10	J/mol×K	515.33	Calculated Property
Cp,gas	259.79	J/mol×K	596.11	Calculated Property
Cp,gas	279.74	J/mol×K	676.89	Calculated Property
Cp,gas	297.29	J/mol×K	757.67	Calculated Property
Cp,gas	312.73	J/mol×K	838.44	Calculated Property
Cp,gas	326.39	J/mol×K	919.22	Calculated Property
Cp,gas	338.58	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0101753; 0.0003152]	Pa×s	[200.44; 444.42]	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			-1.09171e+01
Coefficient B			1.26864e+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.			200.44
Temperature range, max.			444.42
η	0.0101753	Pa×s	200.44	Calculated Property
η	0.0047872	Pa×s	227.55	Calculated Property
η	0.0026444	Pa×s	254.66	Calculated Property
η	0.0016375	Pa×s	281.77	Calculated Property
η	0.0011030	Pa×s	308.87	Calculated Property
η	0.0007918	Pa×s	335.98	Calculated Property
η	0.0005973	Pa×s	363.09	Calculated Property
η	0.0004686	Pa×s	390.20	Calculated Property
η	0.0003794	Pa×s	417.31	Calculated Property
η	0.0003152	Pa×s	444.42	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[327.92; 477.67]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.41725e+01
Coefficient B			-3.66743e+03
Coefficient C			-6.37900e+01
Temperature range, min.			327.92
Temperature range, max.			477.67
Pvap	1.33	kPa	327.92	Calculated Property
Pvap	3.04	kPa	344.56	Calculated Property
Pvap	6.30	kPa	361.20	Calculated Property
Pvap	12.12	kPa	377.84	Calculated Property
Pvap	21.80	kPa	394.48	Calculated Property
Pvap	37.09	kPa	411.11	Calculated Property
Pvap	60.11	kPa	427.75	Calculated Property
Pvap	93.38	kPa	444.39	Calculated Property
Pvap	139.81	kPa	461.03	Calculated Property
Pvap	202.64	kPa	477.67	Calculated Property

Similar Compounds

Find more compounds similar to Hexane, 3-iodo-.

Sources

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

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