Chemical Properties of 1-Butanol, 2,2-dimethyl- (CAS 1185-33-7)

InChI

InChI=1S/C6H14O/c1-4-6(2,3)5-7/h7H,4-5H2,1-3H3

InChI Key

XRMVWAKMXZNZIL-UHFFFAOYSA-N

Formula

C6H14O

SMILES

CCC(C)(C)CO

Molecular Weight¹

102.17

CAS

1185-33-7

Other Names

• 2,2-Dimethyl-1-butanol
• 2,2-Dimethylbutanol
• 2,2-dimethylbutan-1-ol

• 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_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	0.5535		Relay (1.0) Calculated Property
ΔfG°	-134.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-342.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	7.97	kJ/mol	Joback Calculated Property
ΔvapH°	57.57	kJ/mol	Relay (1.0) Calculated Property
IE	9.71	eV	Relay (1.0) Calculated Property
log10WS	[-1.04; -1.04]
log10WS	-1.04		Aq. Solubility Prediction
log10WS	-1.04		Estimated Solubility
logPoct/wat	1.415		Crippen Calculated Property
McVol	101.270	ml/mol	McGowan Calculated Property
Pc	3530.46	kPa	Joback Calculated Property
Inp	[766.00; 790.30]
Inp	789.20		NIST
Inp	790.30		NIST
Inp	766.00		NIST
Inp	780.00		NIST
Ip	[1230.00; 1231.00]
Ip	1230.00		NIST
Ip	1231.00		NIST
Ip	1230.00		NIST
Tboil	[406.65; 410.55]	K
Tboil	409.15 ± 2.00	K	NIST
Tboil	409.85 ± 1.50	K	NIST
Tboil	409.15 ± 2.00	K	NIST
Tboil	410.55 ± 1.00	K	NIST
Tboil	407.65 ± 2.00	K	NIST
Tboil	409.65 ± 3.00	K	NIST
Tboil	408.50 ± 2.00	K	NIST
Tboil	409.65 ± 4.00	K	NIST
Tboil	408.15 ± 4.00	K	NIST
Tboil	406.65 ± 4.00	K	NIST
Tboil	406.65 ± 4.00	K	NIST
Tboil	408.15 ± 2.00	K	NIST
Tc	603.81	K	Relay (1.0) Calculated Property
Tfus	250.89	K	Relay (1.0) Calculated Property
Vc	0.356	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[47.20; 53.70]	kJ/mol	[353.00; 385.50]
ΔvapH	52.10	kJ/mol	353.00	NIST
ΔvapH	53.70	kJ/mol	356.50	NIST
ΔvapH	47.20	kJ/mol	385.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[143.81; 349.01]	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			-2.17480e+01
Coefficient B			7.33660e-01
Coefficient C			-5.04800e-04
Coefficient D			1.41900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	143.81	J/mol×K	273.00	Calculated Property
Cp,gas	180.91	J/mol×K	353.78	Calculated Property
Cp,gas	213.39	J/mol×K	434.56	Calculated Property
Cp,gas	241.69	J/mol×K	515.33	Calculated Property
Cp,gas	266.27	J/mol×K	596.11	Calculated Property
Cp,gas	287.58	J/mol×K	676.89	Calculated Property
Cp,gas	306.06	J/mol×K	757.67	Calculated Property
Cp,gas	322.15	J/mol×K	838.44	Calculated Property
Cp,gas	336.32	J/mol×K	919.22	Calculated Property
Cp,gas	349.01	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.1316325; 0.0003053]	Pa×s	[220.62; 417.84]	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			-1.48803e+01
Coefficient B			2.83553e+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.			220.62
Temperature range, max.			417.84
η	0.1316325	Pa×s	220.62	Calculated Property
η	0.0412126	Pa×s	242.53	Calculated Property
η	0.0156416	Pa×s	264.45	Calculated Property
η	0.0068854	Pa×s	286.36	Calculated Property
η	0.0034059	Pa×s	308.27	Calculated Property
η	0.0018498	Pa×s	330.19	Calculated Property
η	0.0010839	Pa×s	352.10	Calculated Property
η	0.0006762	Pa×s	374.02	Calculated Property
η	0.0004445	Pa×s	395.93	Calculated Property
η	0.0003053	Pa×s	417.84	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[314.24; 432.55]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.44019e+01
Coefficient B			-3.02162e+03
Coefficient C			-1.00154e+02
Temperature range, min.			314.24
Temperature range, max.			432.55
Pvap	1.33	kPa	314.24	Calculated Property
Pvap	3.02	kPa	327.39	Calculated Property
Pvap	6.24	kPa	340.53	Calculated Property
Pvap	11.98	kPa	353.68	Calculated Property
Pvap	21.56	kPa	366.82	Calculated Property
Pvap	36.72	kPa	379.97	Calculated Property
Pvap	59.61	kPa	393.11	Calculated Property
Pvap	92.83	kPa	406.26	Calculated Property
Pvap	139.38	kPa	419.40	Calculated Property
Pvap	202.66	kPa	432.55	Calculated Property

Similar Compounds

Find more compounds similar to 1-Butanol, 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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