Chemical Properties of Hexane, 3,3-dimethyl- (CAS 563-16-6)

InChI

InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3

InChI Key

KUMXLFIBWFCMOJ-UHFFFAOYSA-N

Formula

C8H18

SMILES

CCCC(C)(C)CC

Molecular Weight¹

114.23

CAS

563-16-6

Other Names

• 3,3-Dimethylhexane

• 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).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• C_sat : Molar heat capacity at saturation pressure (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).
• 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).
• n₀ : Refractive Index.
• ρ_c : Critical density (kg/m³).
• 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	0.3200		KDB
AP	345.150	K	KDB
ΔcH°liquid	-5462.97 ± 0.96	kJ/mol	NIST
ΔfG°	13.27	kJ/mol	KDB
Δc,grossH	5462.97	kJ/mol	KDB
Δc,netH	5066.824	kJ/mol	KDB
ΔfH°gas	[-220.30; -220.10]	kJ/mol
ΔfH°gas	-220.30	kJ/mol	KDB
ΔfH°gas	-220.10 ± 1.10	kJ/mol	NIST
ΔfH°liquid	-257.70 ± 1.10	kJ/mol	NIST
ΔfusH°	9.06	kJ/mol	Joback Calculated Property
ΔvapH°	[37.50; 37.60]	kJ/mol
ΔvapH°	37.60	kJ/mol	NIST
ΔvapH°	37.50 ± 0.10	kJ/mol	NIST
ΔvapH°	37.53	kJ/mol	NIST
ΔvapH°	37.50 ± 0.10	kJ/mol	NIST
ΔvapH°	37.53	kJ/mol	NIST
IE	9.54	eV	Relay (1.0) Calculated Property
log10WS	-4.60		Relay (1.0) Calculated Property
logPoct/wat	3.223		Crippen Calculated Property
McVol	123.580	ml/mol	McGowan Calculated Property
Pc	[2650.00; 2653.40]	kPa
Pc	2650.00	kPa	KDB
Pc	2650.00 ± 40.00	kPa	NIST
Pc	2653.40 ± 40.53	kPa	NIST
ρc	[258.16; 258.16]	kg/m3
ρc	258.16 ± 4.57	kg/m3	NIST
ρc	258.16 ± 4.57	kg/m3	NIST
Inp	[735.00; 751.28]
Inp	738.60		NIST
Inp	741.10		NIST
Inp	737.00		NIST
Inp	737.00		NIST
Inp	747.60		NIST
Inp	740.00		NIST
Inp	742.90		NIST
Inp	742.80		NIST
Inp	743.00		NIST
Inp	743.00		NIST
Inp	743.00		NIST
Inp	743.00		NIST
Inp	741.20		NIST
Inp	744.00		NIST
Inp	739.00		NIST
Inp	741.00		NIST
Inp	743.00		NIST
Inp	743.10		NIST
Inp	745.20		NIST
Inp	743.00		NIST
Inp	744.00		NIST
Inp	745.00		NIST
Inp	740.40		NIST
Inp	741.20		NIST
Inp	741.80		NIST
Inp	742.90		NIST
Inp	738.00		NIST
Inp	739.00		NIST
Inp	740.00		NIST
Inp	741.00		NIST
Inp	742.00		NIST
Inp	743.00		NIST
Inp	742.90		NIST
Inp	743.00		NIST
Inp	743.30		NIST
Inp	746.00		NIST
Inp	746.00		NIST
Inp	747.40		NIST
Inp	748.70		NIST
Inp	745.00		NIST
Inp	744.00		NIST
Inp	746.00		NIST
Inp	747.60		NIST
Inp	Outlier 749.57		NIST
Inp	Outlier 751.28		NIST
Inp	744.29		NIST
Inp	745.86		NIST
Inp	742.00		NIST
Inp	743.00		NIST
Inp	739.00		NIST
Inp	741.00		NIST
Inp	742.00		NIST
Inp	743.00		NIST
Inp	744.00		NIST
Inp	743.70		NIST
Inp	746.00		NIST
Inp	740.00		NIST
Inp	747.00		NIST
Inp	742.00		NIST
Inp	740.00		NIST
Inp	744.00		NIST
Inp	746.00		NIST
Inp	748.00		NIST
Inp	741.00		NIST
Inp	743.50		NIST
Inp	741.00		NIST
Inp	744.00		NIST
Inp	746.00		NIST
Inp	742.00		NIST
Inp	744.00		NIST
Inp	746.00		NIST
Inp	Outlier 735.00		NIST
Inp	742.00		NIST
Inp	738.30		NIST
Inp	741.60		NIST
Inp	Outlier 735.27		NIST
Inp	735.71		NIST
Inp	739.20		NIST
Inp	736.36		NIST
Inp	736.45		NIST
Inp	743.00		NIST
Inp	Outlier 735.00		NIST
Inp	739.00		NIST
Inp	740.00		NIST
Inp	744.00		NIST
Inp	741.00		NIST
Inp	743.00		NIST
Inp	Outlier 750.00		NIST
Inp	746.00		NIST
Inp	736.00		NIST
Inp	742.00		NIST
Inp	743.00		NIST
Inp	748.00		NIST
Inp	744.00		NIST
Inp	745.00		NIST
Inp	739.00		NIST
Inp	738.00		NIST
Inp	737.00		NIST
Inp	740.00		NIST
Inp	741.00		NIST
Inp	740.00		NIST
Inp	746.00		NIST
Inp	Outlier 735.00		NIST
Inp	742.00		NIST
Inp	739.00		NIST
Inp	738.30		NIST
Inp	738.60		NIST
Inp	743.00		NIST
Inp	741.00		NIST
Inp	744.00		NIST
Inp	742.90		NIST
Inp	744.29		NIST
Inp	741.60		NIST
Inp	736.45		NIST
Inp	748.00		NIST
Inp	737.00		NIST
Tboil	[384.10; 393.05]	K
Tboil	385.12	K	KDB
Tboil	385.20	K	NIST
Tboil	385.10	K	NIST
Tboil	384.65 ± 0.60	K	NIST
Tboil	385.13 ± 0.10	K	NIST
Tboil	385.12 ± 0.20	K	NIST
Tboil	385.00 ± 0.30	K	NIST
Tboil	385.05 ± 0.30	K	NIST
Tboil	385.35 ± 0.30	K	NIST
Tboil	385.10 ± 0.15	K	NIST
Tboil	Outlier 393.05 ± 0.50	K	NIST
Tboil	385.11 ± 0.01	K	NIST
Tboil	385.35 ± 0.50	K	NIST
Tboil	385.12 ± 0.10	K	NIST
Tboil	385.05 ± 0.30	K	NIST
Tboil	385.15 ± 0.50	K	NIST
Tboil	385.20 ± 0.50	K	NIST
Tboil	384.10 ± 0.60	K	NIST
Tboil	384.65 ± 1.50	K	NIST
Tc	[561.95; 562.00]	K
Tc	562.00	K	KDB
Tc	562.00 ± 0.50	K	NIST
Tc	561.95 ± 0.40	K	NIST
Tfus	[146.97; 147.04]	K
Tfus	147.00	K	KDB
Tfus	147.04 ± 0.03	K	NIST
Tfus	147.04 ± 0.02	K	NIST
Tfus	147.04 ± 0.02	K	NIST
Tfus	146.98 ± 0.30	K	NIST
Tfus	147.02 ± 0.01	K	NIST
Tfus	146.99 ± 0.06	K	NIST
Tfus	146.97 ± 0.10	K	NIST
Vc	[0.443; 0.443]	m3/kmol
Vc	0.443	m3/kmol	KDB
Vc	0.443	m3/kmol	NIST
Zc	0.2512330		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	246.60	J/mol×K	298.15	NIST
Csat	[238.00; 254.00]	J/mol×K	[290.00; 305.00]
Csat	238.00	J/mol×K	290.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	243.30	J/mol×K	295.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	246.70	J/mol×K	298.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	248.70	J/mol×K	300.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Csat	254.00	J/mol×K	305.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
ΔvapH	[32.31; 41.20]	kJ/mol	[316.00; 385.10]
ΔvapH	41.20	kJ/mol	316.00	NIST
ΔvapH	36.60	kJ/mol	347.00	NIST
ΔvapH	32.47	kJ/mol	385.10	KDB
ΔvapH	32.31	kJ/mol	385.10	NIST
n0	1.39782		298.15	KDB
ρl	710.00	kg/m3	293.00	KDB
γ	0.02	N/m	298.20	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[173.73; 433.52]	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			-2.88570e+01
Coefficient B			8.89680e-01
Coefficient C			-5.83200e-04
Coefficient D			1.55900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	173.73	J/mol×K	273.00	Calculated Property
Cp,gas	219.80	J/mol×K	353.78	Calculated Property
Cp,gas	260.42	J/mol×K	434.56	Calculated Property
Cp,gas	296.08	J/mol×K	515.33	Calculated Property
Cp,gas	327.28	J/mol×K	596.11	Calculated Property
Cp,gas	354.50	J/mol×K	676.89	Calculated Property
Cp,gas	378.24	J/mol×K	757.67	Calculated Property
Cp,gas	399.00	J/mol×K	838.44	Calculated Property
Cp,gas	417.26	J/mol×K	919.22	Calculated Property
Cp,gas	433.52	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0634277; 0.0002450]	Pa×s	[147.01; 393.39]	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			-1.16298e+01
Coefficient B			1.30426e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			147.01
Temperature range, max.			393.39
η	0.0634277	Pa×s	147.01	Calculated Property
η	0.0157552	Pa×s	174.39	Calculated Property
η	0.0057109	Pa×s	201.76	Calculated Property
η	0.0026381	Pa×s	229.14	Calculated Property
η	0.0014371	Pa×s	256.51	Calculated Property
η	0.0008801	Pa×s	283.89	Calculated Property
η	0.0005876	Pa×s	311.26	Calculated Property
η	0.0004187	Pa×s	338.64	Calculated Property
η	0.0003139	Pa×s	366.01	Calculated Property
η	0.0002450	Pa×s	393.39	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[278.15; 411.87]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.42437e+01
Coefficient B			-3.31817e+03
Coefficient C			-4.03870e+01
Temperature range, min.			278.15
Temperature range, max.			411.87
Pvap	1.33	kPa	278.15	Calculated Property
Pvap	3.03	kPa	293.01	Calculated Property
Pvap	6.29	kPa	307.87	Calculated Property
Pvap	12.07	kPa	322.72	Calculated Property
Pvap	21.73	kPa	337.58	Calculated Property
Pvap	36.98	kPa	352.44	Calculated Property
Pvap	59.95	kPa	367.30	Calculated Property
Pvap	93.21	kPa	382.15	Calculated Property
Pvap	139.67	kPa	397.01	Calculated Property
Pvap	202.64	kPa	411.87	Calculated Property
Pvap	[4.73e-08; 2649.11]	kPa	[147.05; 562.00]	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			8.59858e+01
Coefficient B			-7.31793e+03
Coefficient C			-1.06713e+01
Coefficient D			7.86020e-06
Coefficient E			0.00000e+00
Temperature range, min.			147.05
Temperature range, max.			562.00
Pvap	4.73e-08	kPa	147.05	Calculated Property
Pvap	4.20e-04	kPa	193.16	Calculated Property
Pvap	0.07	kPa	239.26	Calculated Property
Pvap	1.91	kPa	285.37	Calculated Property
Pvap	17.14	kPa	331.47	Calculated Property
Pvap	81.79	kPa	377.58	Calculated Property
Pvap	263.54	kPa	423.68	Calculated Property
Pvap	659.05	kPa	469.79	Calculated Property
Pvap	1395.63	kPa	515.89	Calculated Property
Pvap	2649.11	kPa	562.00	Calculated Property
Pvap	[0.13; 100.48]	kPa	[247.40; 385.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.34917e+01
Coefficient B			-2.86300e+03
Coefficient C			-6.26550e+01
Reference			Stull, 1947
Temperature range, min.			247.40
Temperature range, max.			385.00
Pvap	0.13	kPa	247.40	Calculated Property
Pvap	0.44	kPa	262.69	Calculated Property
Pvap	1.22	kPa	277.98	Calculated Property
Pvap	2.94	kPa	293.27	Calculated Property
Pvap	6.35	kPa	308.56	Calculated Property
Pvap	12.56	kPa	323.84	Calculated Property
Pvap	23.02	kPa	339.13	Calculated Property
Pvap	39.61	kPa	354.42	Calculated Property
Pvap	64.57	kPa	369.71	Calculated Property
Pvap	100.48	kPa	385.00	Calculated Property

Similar Compounds

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

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
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

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