Chemical Properties of Hexane, 3,3,4-trimethyl- (CAS 16747-31-2)

InChI

InChI=1S/C9H20/c1-6-8(3)9(4,5)7-2/h8H,6-7H2,1-5H3

InChI Key

ARWOOWBJJKVYOV-UHFFFAOYSA-N

Formula

C9H20

SMILES

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

Molecular Weight¹

128.26

CAS

16747-31-2

Other Names

• 3,3,4-Trimethylhexane

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_liquid : Liquid phase 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.
• I : 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
ΔcH°liquid	-6122.36 ± 0.75	kJ/mol	NIST
ΔfG°	25.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-243.12	kJ/mol	Joback Calculated Property
ΔfH°liquid	-277.50 ± 0.92	kJ/mol	NIST
ΔfusH°	8.13	kJ/mol	Joback Calculated Property
ΔvapH°	42.20	kJ/mol	NIST
log10WS	-3.11		Crippen Calculated Property
logPoct/wat	3.469		Crippen Calculated Property
McVol	137.670	ml/mol	McGowan Calculated Property
Pc	2367.97	kPa	Joback Calculated Property
Inp	[837.00; 860.00]
Inp	855.00		NIST
Inp	848.00		NIST
Inp	851.70		NIST
Inp	857.10		NIST
Inp	850.80		NIST
Inp	851.00		NIST
Inp	855.10		NIST
Inp	854.40		NIST
Inp	Outlier 837.00		NIST
Inp	839.00		NIST
Inp	839.00		NIST
Inp	840.00		NIST
Inp	841.00		NIST
Inp	855.00		NIST
Inp	852.00		NIST
Inp	855.00		NIST
Inp	858.00		NIST
Inp	860.00		NIST
Inp	854.00		NIST
Inp	847.00		NIST
Inp	847.00		NIST
Inp	846.00		NIST
Inp	849.00		NIST
Inp	855.00		NIST
Inp	855.00		NIST
Inp	846.00		NIST
Inp	855.00		NIST
Inp	851.00		NIST
Inp	839.00		NIST
Inp	854.00		NIST
Inp	860.00		NIST
Inp	847.00		NIST
I	[816.00; 820.00]
I	816.00		NIST
I	820.00		NIST
I	816.00		NIST
Tboil	[413.05; 413.57]	K
Tboil	413.57 ± 0.15	K	NIST
Tboil	413.05 ± 0.50	K	NIST
Tc	579.13	K	Joback Calculated Property
Tfus	171.95 ± 0.05	K	NIST
Vc	0.522	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[273.89; 359.82]	J/mol×K	[401.65; 579.13]
Cp,gas	273.89	J/mol×K	401.65	Joback Calculated Property
Cp,gas	289.98	J/mol×K	431.23	Joback Calculated Property
Cp,gas	305.33	J/mol×K	460.81	Joback Calculated Property
Cp,gas	319.96	J/mol×K	490.39	Joback Calculated Property
Cp,gas	333.90	J/mol×K	519.97	Joback Calculated Property
Cp,gas	347.18	J/mol×K	549.55	Joback Calculated Property
Cp,gas	359.82	J/mol×K	579.13	Joback Calculated Property
η	[0.0002558; 0.0222427]	Pa×s	[178.61; 401.65]
η	0.0222427	Pa×s	178.61	Joback Calculated Property
η	0.0055664	Pa×s	215.78	Joback Calculated Property
η	0.0020930	Pa×s	252.96	Joback Calculated Property
η	0.0010112	Pa×s	290.13	Joback Calculated Property
η	0.0005763	Pa×s	327.30	Joback Calculated Property
η	0.0003684	Pa×s	364.48	Joback Calculated Property
η	0.0002558	Pa×s	401.65	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[302.49; 441.82]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.38943e+01
Coefficient B			-3.23887e+03
Coefficient C			-6.44510e+01
Temperature range, min.			302.49
Temperature range, max.			441.82
Pvap	1.33	kPa	302.49	Calculated Property
Pvap	3.06	kPa	317.97	Calculated Property
Pvap	6.38	kPa	333.45	Calculated Property
Pvap	12.29	kPa	348.93	Calculated Property
Pvap	22.13	kPa	364.41	Calculated Property
Pvap	37.59	kPa	379.90	Calculated Property
Pvap	60.76	kPa	395.38	Calculated Property
Pvap	94.10	kPa	410.86	Calculated Property
Pvap	140.38	kPa	426.34	Calculated Property
Pvap	202.66	kPa	441.82	Calculated Property
Pvap	[1.33; 2636.24]	kPa	[300.15; 602.30]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.53062e+01
Coefficient B			-7.82480e+03
Coefficient C			-1.04380e+01
Coefficient D			6.54368e-06
Temperature range, min.			300.15
Temperature range, max.			602.30
Pvap	1.33	kPa	300.15	Calculated Property
Pvap	6.96	kPa	333.72	Calculated Property
Pvap	25.44	kPa	367.29	Calculated Property
Pvap	71.97	kPa	400.87	Calculated Property
Pvap	168.80	kPa	434.44	Calculated Property
Pvap	344.47	kPa	468.01	Calculated Property
Pvap	633.30	kPa	501.58	Calculated Property
Pvap	1076.09	kPa	535.16	Calculated Property
Pvap	1722.65	kPa	568.73	Calculated Property
Pvap	2636.24	kPa	602.30	Calculated Property

Similar Compounds

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

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.