Chemical Properties of 1-Pentanol, 2,2-dimethyl- (CAS 2370-12-9)

InChI

InChI=1S/C7H16O/c1-4-5-7(2,3)6-8/h8H,4-6H2,1-3H3

InChI Key

QTOMCRXZFDHJOL-UHFFFAOYSA-N

Formula

C7H16O

SMILES

CCCC(C)(C)CO

Molecular Weight¹

116.20

CAS

2370-12-9

Other Names

• 2,2-Dimethyl-1-pentanol
• 2,2-Dimethylpentanol
• 2,2-dimethylpentan-1-ol
• Neoheptanol

• 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).
• 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_np : Non-polar retention indices.
• I_p : 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	0.5865		Relay (1.0) Calculated Property
ΔfG°	-125.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-358.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.56	kJ/mol	Joback Calculated Property
ΔvapH°	62.00	kJ/mol	Relay (1.0) Calculated Property
IE	9.66	eV	Relay (1.0) Calculated Property
log10WS	[-1.52; -0.82]
log10WS	-0.82		Aq. Solubility Prediction
log10WS	-1.52		Estimated Solubility
logPoct/wat	1.805		Crippen Calculated Property
McVol	115.360	ml/mol	McGowan Calculated Property
Pc	3159.72	kPa	Joback Calculated Property
Inp	[854.00; 874.00]
Inp	854.00		NIST
Inp	863.00		NIST
Inp	874.00		NIST
Inp	874.00		NIST
Inp	868.00		NIST
Inp	874.00		NIST
Ip	[1405.00; 1405.00]
Ip	1405.00		NIST
Ip	1405.00		NIST
Ip	1405.00		NIST
Tboil	[425.90; 427.15]	K
Tboil	427.15 ± 2.00	K	NIST
Tboil	425.90 ± 2.00	K	NIST
Tc	617.42	K	Relay (1.0) Calculated Property
Tfus	243.62	K	Relay (1.0) Calculated Property
Vc	0.408	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[165.02; 400.60]	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			-2.26570e+01
Coefficient B			8.28660e-01
Coefficient C			-5.59200e-04
Coefficient D			1.53800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	165.02	J/mol×K	273.00	Calculated Property
Cp,gas	207.33	J/mol×K	353.78	Calculated Property
Cp,gas	244.46	J/mol×K	434.56	Calculated Property
Cp,gas	276.92	J/mol×K	515.33	Calculated Property
Cp,gas	305.18	J/mol×K	596.11	Calculated Property
Cp,gas	329.74	J/mol×K	676.89	Calculated Property
Cp,gas	351.07	J/mol×K	757.67	Calculated Property
Cp,gas	369.67	J/mol×K	838.44	Calculated Property
Cp,gas	386.02	J/mol×K	919.22	Calculated Property
Cp,gas	400.60	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0985996; 0.0002783]	Pa×s	[231.89; 433.13]	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			-1.49507e+01
Coefficient B			2.92969e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			231.89
Temperature range, max.			433.13
η	0.0985996	Pa×s	231.89	Calculated Property
η	0.0324588	Pa×s	254.25	Calculated Property
η	0.0127880	Pa×s	276.61	Calculated Property
η	0.0057914	Pa×s	298.97	Calculated Property
η	0.0029285	Pa×s	321.33	Calculated Property
η	0.0016182	Pa×s	343.69	Calculated Property
η	0.0009614	Pa×s	366.05	Calculated Property
η	0.0006065	Pa×s	388.41	Calculated Property
η	0.0004022	Pa×s	410.77	Calculated Property
η	0.0002783	Pa×s	433.13	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[316.62; 452.43]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.70188e+01
Coefficient B			-5.29501e+03
Coefficient C			-1.50000e-01
Temperature range, min.			316.62
Temperature range, max.			452.43
Pvap	1.33	kPa	316.62	Calculated Property
Pvap	2.85	kPa	331.71	Calculated Property
Pvap	5.72	kPa	346.80	Calculated Property
Pvap	10.82	kPa	361.89	Calculated Property
Pvap	19.44	kPa	376.98	Calculated Property
Pvap	33.39	kPa	392.07	Calculated Property
Pvap	55.11	kPa	407.16	Calculated Property
Pvap	87.74	kPa	422.25	Calculated Property
Pvap	135.28	kPa	437.34	Calculated Property
Pvap	202.64	kPa	452.43	Calculated Property

Similar Compounds

Find more compounds similar to 1-Pentanol, 2,2-dimethyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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