Chemical Properties of Hexane, 2,3,4-trimethyl- (CAS 921-47-1)

InChI

InChI=1S/C9H20/c1-6-8(4)9(5)7(2)3/h7-9H,6H2,1-5H3

InChI Key

RUTNOQHQISEBGT-UHFFFAOYSA-N

Formula

C9H20

SMILES

CCC(C)C(C)C(C)C

Molecular Weight¹

128.26

CAS

921-47-1

Other Names

• 2,3,4-Trimethylhexane

• 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.
• 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	0.3466		Relay (1.0) Calculated Property
ΔfG°	17.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-237.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	8.50	kJ/mol	Joback Calculated Property
ΔvapH°	42.70	kJ/mol	NIST
IE	9.50	eV	Relay (1.0) Calculated Property
log10WS	-4.97		Relay (1.0) Calculated Property
logPoct/wat	3.325		Crippen Calculated Property
McVol	137.670	ml/mol	McGowan Calculated Property
Pc	2361.07	kPa	Joback Calculated Property
Inp	[815.00; 853.00]
Inp	849.00		NIST
Inp	850.00		NIST
Inp	843.00		NIST
Inp	845.80		NIST
Inp	850.05		NIST
Inp	849.30		NIST
Inp	851.40		NIST
Inp	848.30		NIST
Inp	848.40		NIST
Inp	849.90		NIST
Inp	850.10		NIST
Inp	852.00		NIST
Inp	850.00		NIST
Inp	849.70		NIST
Inp	849.00		NIST
Inp	852.00		NIST
Inp	840.00		NIST
Inp	841.00		NIST
Inp	842.00		NIST
Inp	843.00		NIST
Inp	844.00		NIST
Inp	848.00		NIST
Inp	851.00		NIST
Inp	843.00		NIST
Inp	847.00		NIST
Inp	850.00		NIST
Inp	853.00		NIST
Inp	847.00		NIST
Inp	850.20		NIST
Inp	850.00		NIST
Inp	847.00		NIST
Inp	853.00		NIST
Inp	Outlier 815.00		NIST
Inp	849.00		NIST
Inp	851.00		NIST
Inp	850.00		NIST
Inp	850.00		NIST
Inp	850.00		NIST
Inp	851.40		NIST
Inp	852.00		NIST
Inp	840.00		NIST
Inp	848.00		NIST
Inp	847.00		NIST
Inp	850.20		NIST
Tboil	[410.35; 412.25]	K
Tboil	412.00 ± 1.50	K	NIST
Tboil	412.21 ± 0.30	K	NIST
Tboil	412.21 ± 0.60	K	NIST
Tboil	410.85 ± 0.70	K	NIST
Tboil	410.35 ± 0.40	K	NIST
Tboil	412.25 ± 0.30	K	NIST
Tc	590.53	K	Relay (1.0) Calculated Property
Tfus	175.01	K	Relay (1.0) Calculated Property
Vc	0.491	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[195.46; 485.26]	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			-1.03390e+01
Coefficient B			8.76600e-01
Coefficient C			-4.75400e-04
Coefficient D			9.44000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	195.46	J/mol×K	273.00	Calculated Property
Cp,gas	244.46	J/mol×K	353.78	Calculated Property
Cp,gas	288.57	J/mol×K	434.56	Calculated Property
Cp,gas	328.07	J/mol×K	515.33	Calculated Property
Cp,gas	363.28	J/mol×K	596.11	Calculated Property
Cp,gas	394.48	J/mol×K	676.89	Calculated Property
Cp,gas	421.98	J/mol×K	757.67	Calculated Property
Cp,gas	446.08	J/mol×K	838.44	Calculated Property
Cp,gas	467.07	J/mol×K	919.22	Calculated Property
Cp,gas	485.26	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0558851; 0.0002156]	Pa×s	[146.19; 405.05]	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			-1.15809e+01
Coefficient B			1.27134e+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.			146.19
Temperature range, max.			405.05
η	0.0558851	Pa×s	146.19	Calculated Property
η	0.0133780	Pa×s	174.95	Calculated Property
η	0.0047953	Pa×s	203.71	Calculated Property
η	0.0022156	Pa×s	232.48	Calculated Property
η	0.0012134	Pa×s	261.24	Calculated Property
η	0.0007488	Pa×s	290.00	Calculated Property
η	0.0005042	Pa×s	318.76	Calculated Property
η	0.0003624	Pa×s	347.52	Calculated Property
η	0.0002740	Pa×s	376.28	Calculated Property
η	0.0002156	Pa×s	405.05	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[299.95; 440.34]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.41855e+01
Coefficient B			-3.44620e+03
Coefficient C			-5.19900e+01
Temperature range, min.			299.95
Temperature range, max.			440.34
Pvap	1.33	kPa	299.95	Calculated Property
Pvap	3.03	kPa	315.55	Calculated Property
Pvap	6.30	kPa	331.15	Calculated Property
Pvap	12.11	kPa	346.75	Calculated Property
Pvap	21.79	kPa	362.35	Calculated Property
Pvap	37.07	kPa	377.94	Calculated Property
Pvap	60.08	kPa	393.54	Calculated Property
Pvap	93.36	kPa	409.14	Calculated Property
Pvap	139.80	kPa	424.74	Calculated Property
Pvap	202.67	kPa	440.34	Calculated Property
Pvap	[1.35; 2536.14]	kPa	[300.15; 594.50]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			9.02224e+01
Coefficient B			-8.04411e+03
Coefficient C			-1.11797e+01
Coefficient D			7.24323e-06
Coefficient E			0.00000e+00
Temperature range, min.			300.15
Temperature range, max.			594.50
Pvap	1.35	kPa	300.15	Calculated Property
Pvap	6.88	kPa	332.86	Calculated Property
Pvap	24.75	kPa	365.56	Calculated Property
Pvap	69.34	kPa	398.27	Calculated Property
Pvap	161.72	kPa	430.97	Calculated Property
Pvap	329.18	kPa	463.68	Calculated Property
Pvap	604.91	kPa	496.38	Calculated Property
Pvap	1029.05	kPa	529.09	Calculated Property
Pvap	1651.38	kPa	561.79	Calculated Property
Pvap	2536.14	kPa	594.50	Calculated Property

Similar Compounds

Find more compounds similar to Hexane, 2,3,4-trimethyl-.

Sources

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

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