Chemical Properties of Hexane, 2,2,5-trimethyl- (CAS 3522-94-9)

InChI

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

InChI Key

HHOSMYBYIHNXNO-UHFFFAOYSA-N

Formula

C9H20

SMILES

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

Molecular Weight¹

128.26

CAS

3522-94-9

Other Names

• 2,2,5-Trimethylhexane

• ω : Acentric Factor.
• AP : Aniline Point (K).
• 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_c,grossH : Heat of Combustion, Gross form (kJ/mol).
• Δ_c,netH : Heat of Combustion, Net Form (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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• γ : Surface Tension (N/m).
• 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).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3570		KDB
AP	355.850	K	KDB
ΔcH°liquid	-6106.55 ± 0.84	kJ/mol	NIST
ΔfG°	13.44	kJ/mol	KDB
Δc,grossH	6106.55	kJ/mol	KDB
Δc,netH	5666.434	kJ/mol	KDB
ΔfH°gas	[-254.20; -253.10]	kJ/mol
ΔfH°gas	-254.20	kJ/mol	KDB
ΔfH°gas	-253.10	kJ/mol	NIST
ΔfH°liquid	-293.30 ± 1.00	kJ/mol	NIST
ΔfusH°	8.13	kJ/mol	Joback Calculated Property
ΔvapH°	[40.17; 40.21]	kJ/mol
ΔvapH°	40.21	kJ/mol	NIST
ΔvapH°	40.20	kJ/mol	NIST
ΔvapH°	40.20	kJ/mol	NIST
ΔvapH°	40.17	kJ/mol	NIST
log10WS	[-5.05; -5.05]
log10WS	-5.05		Aq. Sol...
log10WS	-5.05		Estimat...
logPoct/wat	3.469		Crippen Calculated Property
McVol	137.670	ml/mol	McGowan Calculated Property
NFPA Fire	3		KDB
NFPA Health	2		KDB
Pc	2330.00	kPa	KDB
Inp	[766.00; 797.06]
Inp	791.00		NIST
Inp	787.50		NIST
Inp	Outlier 792.50		NIST
Inp	775.00		NIST
Inp	778.00		NIST
Inp	783.00		NIST
Inp	784.00		NIST
Inp	785.00		NIST
Inp	776.00		NIST
Inp	777.10		NIST
Inp	782.00		NIST
Inp	783.00		NIST
Inp	784.00		NIST
Inp	784.00		NIST
Inp	784.00		NIST
Inp	785.00		NIST
Inp	785.10		NIST
Inp	785.00		NIST
Inp	784.00		NIST
Inp	784.00		NIST
Inp	786.00		NIST
Inp	784.00		NIST
Inp	784.00		NIST
Inp	784.80		NIST
Inp	785.30		NIST
Inp	785.50		NIST
Inp	786.10		NIST
Inp	786.70		NIST
Inp	787.20		NIST
Inp	784.70		NIST
Inp	784.40		NIST
Inp	784.30		NIST
Inp	784.10		NIST
Inp	783.90		NIST
Inp	783.60		NIST
Inp	777.40		NIST
Inp	777.00		NIST
Inp	777.30		NIST
Inp	774.90		NIST
Inp	776.00		NIST
Inp	778.00		NIST
Inp	784.00		NIST
Inp	785.00		NIST
Inp	776.70		NIST
Inp	786.00		NIST
Inp	779.00		NIST
Inp	783.00		NIST
Inp	778.00		NIST
Inp	777.00		NIST
Inp	775.00		NIST
Inp	776.50		NIST
Inp	775.00		NIST
Inp	777.00		NIST
Inp	778.00		NIST
Inp	779.00		NIST
Inp	775.00		NIST
Inp	777.00		NIST
Inp	778.00		NIST
Inp	781.00		NIST
Inp	Outlier 766.00		NIST
Inp	782.90		NIST
Inp	786.00		NIST
Inp	777.00		NIST
Inp	789.00		NIST
Inp	787.10		NIST
Inp	780.10		NIST
Inp	785.50		NIST
Inp	782.21		NIST
Inp	783.56		NIST
Inp	784.00		NIST
Inp	783.00		NIST
Inp	786.60		NIST
Inp	783.30		NIST
Inp	784.80		NIST
Inp	782.00		NIST
Inp	Outlier 797.06		NIST
Inp	786.00		NIST
Inp	776.00		NIST
Inp	784.00		NIST
Inp	785.00		NIST
Inp	773.00		NIST
Inp	785.00		NIST
Inp	783.00		NIST
Inp	784.00		NIST
Inp	785.00		NIST
Inp	776.00		NIST
Inp	777.00		NIST
Inp	791.00		NIST
Inp	786.00		NIST
Inp	782.00		NIST
Inp	773.00		NIST
Inp	781.00		NIST
Inp	786.00		NIST
Inp	Outlier 795.00		NIST
Inp	785.00		NIST
Tboil	[394.65; 397.30]	K
Tboil	397.24	K	KDB
Tboil	397.30	K	NIST
Tboil	397.20	K	NIST
Tboil	Outlier 394.65 ± 1.50	K	NIST
Tboil	397.25 ± 0.40	K	NIST
Tboil	396.15 ± 2.00	K	NIST
Tboil	395.65 ± 2.00	K	NIST
Tboil	395.65 ± 3.00	K	NIST
Tboil	397.23 ± 0.03	K	NIST
Tboil	396.40 ± 0.60	K	NIST
Tboil	397.25 ± 0.50	K	NIST
Tboil	397.24 ± 0.10	K	NIST
Tboil	397.21 ± 0.20	K	NIST
Tboil	397.21 ± 0.20	K	NIST
Tboil	397.15 ± 0.20	K	NIST
Tboil	397.24 ± 0.20	K	NIST
Tboil	396.15 ± 1.00	K	NIST
Tboil	396.15 ± 1.00	K	NIST
Tboil	397.24 ± 0.40	K	NIST
Tboil	395.15 ± 1.50	K	NIST
Tc	[569.80; 569.90]	K
Tc	569.80	K	KDB
Tc	569.80 ± 2.00	K	NIST
Tc	569.90 ± 2.00	K	NIST
Tfus	[167.30; 167.39]	K
Tfus	167.39	K	KDB
Tfus	167.30	K	Aq. Sol...
Vc	0.519	m3/kmol	KDB
Zc	0.2552490		KDB

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
ΔvapH	[33.65; 41.10]	kJ/mol	[270.50; 397.20]
ΔvapH	41.10	kJ/mol	270.50	NIST
ΔvapH	40.10	kJ/mol	343.50	NIST
ΔvapH	38.50	kJ/mol	358.50	NIST
ΔvapH	33.77	kJ/mol	397.20	KDB
ΔvapH	33.65	kJ/mol	397.20	NIST
n0	1.39728		298.15	KDB
ρl	717.00	kg/m3	289.00	KDB
γ	0.02	N/m	298.20	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[287.54; 424.67]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.42444e+01
Coefficient B			-3.40325e+03
Coefficient C			-4.36950e+01
Temperature range, min.			287.54
Temperature range, max.			424.67
Pvap	1.33	kPa	287.54	Calculated Property
Pvap	3.03	kPa	302.78	Calculated Property
Pvap	6.29	kPa	318.01	Calculated Property
Pvap	12.07	kPa	333.25	Calculated Property
Pvap	21.73	kPa	348.49	Calculated Property
Pvap	36.97	kPa	363.72	Calculated Property
Pvap	59.95	kPa	378.96	Calculated Property
Pvap	93.20	kPa	394.20	Calculated Property
Pvap	139.67	kPa	409.43	Calculated Property
Pvap	202.64	kPa	424.67	Calculated Property
Pvap	[1.66e-06; 2251.57]	kPa	[167.39; 568.05]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.84648e+01
Coefficient B			-7.31890e+03
Coefficient C			-9.41504e+00
Coefficient D			5.73647e-06
Temperature range, min.			167.39
Temperature range, max.			568.05
Pvap	1.66e-06	kPa	167.39	Calculated Property
Pvap	1.94e-03	kPa	211.91	Calculated Property
Pvap	0.15	kPa	256.43	Calculated Property
Pvap	2.54	kPa	300.94	Calculated Property
Pvap	18.80	kPa	345.46	Calculated Property
Pvap	81.35	kPa	389.98	Calculated Property
Pvap	248.25	kPa	434.50	Calculated Property
Pvap	598.75	kPa	479.01	Calculated Property
Pvap	1228.32	kPa	523.53	Calculated Property
Pvap	2251.57	kPa	568.05	Calculated Property

Similar Compounds

Find more compounds similar to Hexane, 2,2,5-trimethyl-.

Sources

• KDB Pure (Korean Thermophysical Properties Databank)
• KDB Vapor Pressure Data
• Crippen Method
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.