Chemical Properties of 4-Heptanol, 2,6-dimethyl- (CAS 108-82-7)

InChI

InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3

InChI Key

HXQPUEQDBSPXTE-UHFFFAOYSA-N

Formula

C9H20O

SMILES

CC(C)CC(O)CC(C)C

Molecular Weight¹

144.26

CAS

108-82-7

Other Names

• 2,6-Dimethylheptanol-4
• 2,6-dimethyl-4-heptanol
• 2,6-dimethylheptan-4-ol
• Diisobutylcarbinol
• NONYL ALCOHOL
• diisobutyl carbinol
• sec-Nonyl alcohol

• 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).
• 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).
• 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
ω	0.6030		Relay (1.0) Calculated Property
ΔfG°	-119.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-437.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.58	kJ/mol	Joback Calculated Property
ΔvapH°	65.20 ± 0.30	kJ/mol	NIST
IE	9.47	eV	Relay (1.0) Calculated Property
log10WS	-2.53		Relay (1.0) Calculated Property
logPoct/wat	2.440		Crippen Calculated Property
McVol	143.540	ml/mol	McGowan Calculated Property
Pc	2587.22	kPa	Joback Calculated Property
I	[1458.00; 1509.00]
I	1509.00		NIST
I	1458.00		NIST
I	1506.00		NIST
I	1480.00		NIST
I	1458.00		NIST
I	1480.00		NIST
Tboil	[445.55; 452.15]	K
Tboil	451.20	K	NIST
Tboil	451.25	K	NIST
Tboil	451.25	K	NIST
Tboil	446.15 ± 4.00	K	NIST
Tboil	451.17 ± 3.00	K	NIST
Tboil	452.15 ± 5.00	K	NIST
Tboil	445.55 ± 3.00	K	NIST
Tboil	447.65 ± 4.00	K	NIST
Tc	627.89	K	Relay (1.0) Calculated Property
Tfus	274.33	K	Relay (1.0) Calculated Property
Vc	0.532	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[334.97; 407.30]	J/mol×K	[496.18; 664.60]
Cp,gas	334.97	J/mol×K	496.18	Joback Calculated Property
Cp,gas	348.32	J/mol×K	524.25	Joback Calculated Property
Cp,gas	361.14	J/mol×K	552.32	Joback Calculated Property
Cp,gas	373.44	J/mol×K	580.39	Joback Calculated Property
Cp,gas	385.22	J/mol×K	608.46	Joback Calculated Property
Cp,gas	396.50	J/mol×K	636.53	Joback Calculated Property
Cp,gas	407.30	J/mol×K	664.60	Joback Calculated Property
η	[0.0001269; 0.5757064]	Pa×s	[207.01; 496.18]
η	0.5757064	Pa×s	207.01	Joback Calculated Property
η	0.0376026	Pa×s	255.20	Joback Calculated Property
η	0.0058439	Pa×s	303.40	Joback Calculated Property
η	0.0015130	Pa×s	351.59	Joback Calculated Property
η	0.0005426	Pa×s	399.79	Joback Calculated Property
η	0.0002426	Pa×s	447.98	Joback Calculated Property
η	0.0001269	Pa×s	496.18	Joback Calculated Property
ΔvapH	[52.80; 54.50]	kJ/mol	[408.00; 413.00]
ΔvapH	54.50	kJ/mol	408.00	NIST
ΔvapH	52.80	kJ/mol	413.00	NIST
Pvap	[4.91e-03; 0.21]	kPa	[278.20; 321.20]
Pvap	4.91e-03	kPa	278.20	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	7.90e-03	kPa	283.30	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.01	kPa	288.20	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.02	kPa	291.20	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.02	kPa	294.20	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.03	kPa	297.20	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.04	kPa	300.20	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.05	kPa	303.20	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.06	kPa	306.20	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.10	kPa	312.20	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.13	kPa	315.20	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.17	kPa	318.20	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
Pvap	0.21	kPa	321.20	Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[347.80; 473.68]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.65373e+01
Coefficient B			-4.57057e+03
Coefficient C			-6.65280e+01
Temperature range, min.			347.80
Temperature range, max.			473.68
Pvap	1.33	kPa	347.80	Calculated Property
Pvap	2.88	kPa	361.79	Calculated Property
Pvap	5.80	kPa	375.77	Calculated Property
Pvap	10.99	kPa	389.76	Calculated Property
Pvap	19.76	kPa	403.75	Calculated Property
Pvap	33.90	kPa	417.73	Calculated Property
Pvap	55.80	kPa	431.72	Calculated Property
Pvap	88.53	kPa	445.71	Calculated Property
Pvap	135.94	kPa	459.69	Calculated Property
Pvap	202.66	kPa	473.68	Calculated Property
Pvap	[2.54e-07; 2397.58]	kPa	[208.00; 603.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.19840e+02
Coefficient B			-1.17511e+04
Coefficient C			-1.47552e+01
Coefficient D			5.20216e-06
Temperature range, min.			208.00
Temperature range, max.			603.00
Pvap	2.54e-07	kPa	208.00	Calculated Property
Pvap	3.15e-04	kPa	251.89	Calculated Property
Pvap	0.03	kPa	295.78	Calculated Property
Pvap	0.86	kPa	339.67	Calculated Property
Pvap	8.87	kPa	383.56	Calculated Property
Pvap	50.13	kPa	427.44	Calculated Property
Pvap	188.19	kPa	471.33	Calculated Property
Pvap	529.95	kPa	515.22	Calculated Property
Pvap	1214.62	kPa	559.11	Calculated Property
Pvap	2397.58	kPa	603.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Heptanol, 2,6-dimethyl-.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Measurement and Prediction of Thermochemical Properties. Improved Benson-Type Increments for the Estimation of Enthalpies of Vaporization and Standard Enthalpies of Formation of Aliphatic Alcohols
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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