Chemical Properties of 1-Propanol, 2,2-dimethyl- (CAS 75-84-3)

InChI

InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3

InChI Key

KPSSIOMAKSHJJG-UHFFFAOYSA-N

Formula

C5H12O

SMILES

CC(C)(C)CO

Molecular Weight¹

88.15

CAS

75-84-3

Other Names

• (CH3)3CCH2OH
• 2,2,2-Trimethylethanol
• 2,2-Dimethyl-1-propanol
• 2,2-Dimethylpropanol
• 2,2-Dimethylpropyl alcohol
• 2-Methyl-isobutanol
• NEOAMYL ALCOHOL
• NEOPENTANOL
• Neopentyl alcohol
• TERT-BUTYLCARBINOL
• tert-Amyl alcohol

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (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_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (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	0.6210		KDB
PAff	795.50	kJ/mol	NIST
BasG	765.20	kJ/mol	NIST
ΔfG°	-165.40	kJ/mol	KDB
ΔfH°gas	-293.10	kJ/mol	KDB
ΔfusH°	2.90	kJ/mol	Heat Capacities in the Solid and in the Liquid Phase of Isomeric Pentanols
ΔvapH°	51.80 ± 0.30	kJ/mol	NIST
IE	9.72 ± 0.05	eV	NIST
log10WS	[-0.40; -0.40]
log10WS	-0.40		Aq. Solubility Prediction
log10WS	-0.40		Estimated Solubility
logPoct/wat	1.025		Crippen Calculated Property
McVol	87.180	ml/mol	McGowan Calculated Property
NFPA Fire	3		KDB
NFPA Health	2		KDB
Pc	3970.00	kPa	KDB
Inp	[631.00; 657.00]
Inp	633.00		NIST
Inp	638.00		NIST
Inp	631.00		NIST
Inp	Outlier 657.00		NIST
Inp	633.00		NIST
Inp	631.00		NIST
Tboil	[375.65; 387.15]	K
Tboil	386.30	K	KDB
Tboil	386.70	K	NIST
Tboil	386.15 ± 2.00	K	NIST
Tboil	385.15 ± 2.00	K	NIST
Tboil	387.15 ± 2.00	K	NIST
Tboil	383.65 ± 2.00	K	NIST
Tboil	383.65 ± 2.00	K	NIST
Tboil	383.65 ± 2.00	K	NIST
Tboil	384.15 ± 2.00	K	NIST
Tboil	386.15 ± 2.00	K	NIST
Tboil	385.65 ± 1.00	K	NIST
Tboil	385.15 ± 2.00	K	NIST
Tboil	383.65 ± 2.00	K	NIST
Tboil	383.65 ± 1.50	K	NIST
Tboil	385.15 ± 3.00	K	NIST
Tboil	386.65 ± 2.00	K	NIST
Tboil	Outlier 375.65 ± 2.00	K	NIST
Tboil	382.15 ± 4.00	K	NIST
Tboil	385.15 ± 2.00	K	NIST
Tboil	385.15 ± 1.50	K	NIST
Tboil	386.65 ± 0.70	K	NIST
Tboil	386.15 ± 1.00	K	NIST
Tboil	386.15 ± 2.00	K	NIST
Tboil	383.65 ± 2.00	K	NIST
Tboil	385.65 ± 1.00	K	NIST
Tboil	387.15 ± 3.00	K	NIST
Tboil	386.15 ± 1.00	K	NIST
Tboil	386.65 ± 2.00	K	NIST
Tc	549.00	K	KDB
Tfus	[323.15; 327.00]	K
Tfus	327.00	K	KDB
Tfus	325.32	K	Aq. Solubility Prediction
Tfus	327.00 ± 0.20	K	NIST
Tfus	325.70 ± 3.00	K	NIST
Tfus	324.45 ± 0.40	K	NIST
Tfus	323.15 ± 1.50	K	NIST
Ttriple	237.50	K	Solid binary mixtures of neopentanol with tert-Butyl chloride and carbon tetrachloride studied by thermal, X-ray and dielectric techniques
Vc	0.324	m3/kmol	KDB
Zc	0.2813560		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[171.82; 222.10]	J/mol×K	[402.75; 574.65]
Cp,gas	171.82	J/mol×K	402.75	Joback Calculated Property
Cp,gas	181.29	J/mol×K	431.40	Joback Calculated Property
Cp,gas	190.31	J/mol×K	460.05	Joback Calculated Property
Cp,gas	198.88	J/mol×K	488.70	Joback Calculated Property
Cp,gas	207.02	J/mol×K	517.35	Joback Calculated Property
Cp,gas	214.76	J/mol×K	546.00	Joback Calculated Property
Cp,gas	222.10	J/mol×K	574.65	Joback Calculated Property
η	[0.0003281; 0.1765262]	Pa×s	[209.35; 402.75]
η	0.1765262	Pa×s	209.35	Joback Calculated Property
η	0.0307629	Pa×s	241.58	Joback Calculated Property
η	0.0080889	Pa×s	273.82	Joback Calculated Property
η	0.0028181	Pa×s	306.05	Joback Calculated Property
η	0.0012003	Pa×s	338.28	Joback Calculated Property
η	0.0005931	Pa×s	370.52	Joback Calculated Property
η	0.0003281	Pa×s	402.75	Joback Calculated Property
ΔfusH	[0.17; 4.46]	kJ/mol	[146.00; 329.80]
ΔfusH	1.96	kJ/mol	146.00	NIST
ΔfusH	2.90	kJ/mol	190.00	NIST
ΔfusH	0.17	kJ/mol	213.00	NIST
ΔfusH	4.46	kJ/mol	264.00	NIST
ΔfusH	4.06	kJ/mol	325.00	NIST
ΔfusH	3.50	kJ/mol	328.10	NIST
ΔfusH	3.87	kJ/mol	329.80	NIST
ΔfusH	3.73	kJ/mol	329.80	NIST
ΔvapH	47.50	kJ/mol	358.50	NIST
Pvap	[20.26; 98.94]	kPa	[345.90; 384.84]
Pvap	20.26	kPa	345.90	Vapor pressure of selected aliphatic alcohols by ebulliometry. Part 1
Pvap	24.53	kPa	350.00	Vapor pressure of selected aliphatic alcohols by ebulliometry. Part 1
Pvap	29.35	kPa	353.97	Vapor pressure of selected aliphatic alcohols by ebulliometry. Part 1
Pvap	34.76	kPa	357.84	Vapor pressure of selected aliphatic alcohols by ebulliometry. Part 1
Pvap	40.70	kPa	361.57	Vapor pressure of selected aliphatic alcohols by ebulliometry. Part 1
Pvap	47.56	kPa	365.36	Vapor pressure of selected aliphatic alcohols by ebulliometry. Part 1
Pvap	60.19	kPa	371.31	Vapor pressure of selected aliphatic alcohols by ebulliometry. Part 1
Pvap	74.65	kPa	377.00	Vapor pressure of selected aliphatic alcohols by ebulliometry. Part 1
Pvap	93.23	kPa	383.15	Vapor pressure of selected aliphatic alcohols by ebulliometry. Part 1
Pvap	98.94	kPa	384.84	Vapor pressure of selected aliphatic alcohols by ebulliometry. Part 1
ρl	783.00	kg/m3	327.00	KDB
ΔfusS	[0.79; 16.88]	J/mol×K	[146.00; 264.00]
ΔfusS	13.43	J/mol×K	146.00	NIST
ΔfusS	0.79	J/mol×K	213.00	NIST
ΔfusS	16.88	J/mol×K	264.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[299.49; 405.81]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.49592e+01
Coefficient B			-2.99573e+03
Coefficient C			-9.53010e+01
Temperature range, min.			299.49
Temperature range, max.			405.81
Pvap	1.33	kPa	299.49	Calculated Property
Pvap	2.97	kPa	311.30	Calculated Property
Pvap	6.11	kPa	323.12	Calculated Property
Pvap	11.68	kPa	334.93	Calculated Property
Pvap	21.01	kPa	346.74	Calculated Property
Pvap	35.86	kPa	358.56	Calculated Property
Pvap	58.46	kPa	370.37	Calculated Property
Pvap	91.54	kPa	382.18	Calculated Property
Pvap	138.35	kPa	394.00	Calculated Property
Pvap	202.63	kPa	405.81	Calculated Property
Pvap	[1.26; 3792.12]	kPa	[298.15; 550.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.64736e+02
Coefficient B			-1.20851e+04
Coefficient C			-2.19703e+01
Coefficient D			1.35835e-05
Temperature range, min.			298.15
Temperature range, max.			550.00
Pvap	1.26	kPa	298.15	Calculated Property
Pvap	7.21	kPa	326.13	Calculated Property
Pvap	28.61	kPa	354.12	Calculated Property
Pvap	86.67	kPa	382.10	Calculated Property
Pvap	214.57	kPa	410.08	Calculated Property
Pvap	456.34	kPa	438.07	Calculated Property
Pvap	865.15	kPa	466.05	Calculated Property
Pvap	1503.48	kPa	494.03	Calculated Property
Pvap	2446.90	kPa	522.02	Calculated Property
Pvap	3792.12	kPa	550.00	Calculated Property

Similar Compounds

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

Mixtures

• 1-Propanol, 2,2-dimethyl- + Propane, 2-chloro-2-methyl-
• 1-Propanol, 2,2-dimethyl- + Carbon Tetrachloride
• 1-Propanol, 2,2-dimethyl- + Water
• 1-Propanol, 2,2-dimethyl- + 2-Butanone, 3,3-dimethyl-
• 1-Propanol, 2,2-dimethyl- + Propane, 2-methoxy-2-methyl-
• 1-Propanol, 2,2-dimethyl- + Propane, 2-methoxy-2-methyl- + 2-Butanone, 3,3-dimethyl-
• Carbon dioxide + 1-Propanol, 2,2-dimethyl-

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Isothermal vapour liquid equilibria in the binary and ternary systems composed of tert-butyl methyl ether, 3,3-dimethyl-2-butanone and 2,2-dimethyl-1-propanol
• Vapor pressure of selected aliphatic alcohols by ebulliometry. Part 1
• Solid binary mixtures of neopentanol with tert-Butyl chloride and carbon tetrachloride studied by thermal, X-ray and dielectric techniques
• Heat Capacities in the Solid and in the Liquid Phase of Isomeric Pentanols
• Partial Molar Isentropic Compressions and Partial Molar Volumes of Selected Branched Aliphatic Alcohols at Infinite Dilution in Water at Temperatures from T = (278 to 318) K and Atmospheric Pressure
• Vapor Liquid Equilibria of CO2 + C1 C5 Alcohols from the Experiment and the COSMO-SAC Model
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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