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

• 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).
• 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
ΔfG°	17.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-244.93	kJ/mol	Joback Calculated Property
ΔfusH°	8.50	kJ/mol	Joback Calculated Property
ΔvapH°	42.70	kJ/mol	NIST
log10WS	-2.86		Crippen 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	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	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	850.20		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
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	578.35	K	Joback Calculated Property
Tfus	146.19	K	Joback Calculated Property
Vc	0.521	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[272.44; 355.89]	J/mol×K	[404.00; 578.35]
Cp,gas	272.44	J/mol×K	404.00	Joback Calculated Property
Cp,gas	287.79	J/mol×K	433.06	Joback Calculated Property
Cp,gas	302.55	J/mol×K	462.12	Joback Calculated Property
Cp,gas	316.72	J/mol×K	491.17	Joback Calculated Property
Cp,gas	330.33	J/mol×K	520.23	Joback Calculated Property
Cp,gas	343.38	J/mol×K	549.29	Joback Calculated Property
Cp,gas	355.89	J/mol×K	578.35	Joback Calculated Property
η	[0.0002173; 0.0558851]	Pa×s	[146.19; 404.00]
η	0.0558851	Pa×s	146.19	Joback Calculated Property
η	0.0077512	Pa×s	189.16	Joback Calculated Property
η	0.0022339	Pa×s	232.13	Joback Calculated Property
η	0.0009496	Pa×s	275.10	Joback Calculated Property
η	0.0005086	Pa×s	318.06	Joback Calculated Property
η	0.0003161	Pa×s	361.03	Joback Calculated Property
η	0.0002173	Pa×s	404.00	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[299.95; 440.34]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
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 Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			9.02224e+01
Coefficient B			-8.04411e+03
Coefficient C			-1.11797e+01
Coefficient D			7.24323e-06
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
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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