Chemical Properties of Neopentane (CAS 463-82-1)

InChI

InChI=1S/C5H12/c1-5(2,3)4/h1-4H3

InChI Key

CRSOQBOWXPBRES-UHFFFAOYSA-N

Formula

C5H12

SMILES

CC(C)(C)C

Molecular Weight¹

72.15

CAS

463-82-1

Other Names

• 1,1,1-Trimethylethane
• 2,2-dimethylpropane
• Dimethylpropane
• Neo-C5H12
• Propane, 2,2-dimethyl-
• Tetramethylcarbon
• Tetramethylmethane
• UN 2044
• tert-Pentane

• ω : Acentric Factor.
• Δ_cH°_gas : Standard gas enthalpy of combustion (kJ/mol).
• 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).
• 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_fH°_liquid : Liquid phase 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_subH : Enthalpy of sublimation 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).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_c : Critical density (kg/m³).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• Δ_vapS : Entropy of vaporization 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.1794		Relay (1.0) Calculated Property
ΔcH°gas	-3514.10 ± 0.96	kJ/mol	NIST
ΔcH°liquid	[-3494.40; -3492.40]	kJ/mol
ΔcH°liquid	-3492.40 ± 0.59	kJ/mol	NIST
ΔcH°liquid	-3494.40 ± 1.00	kJ/mol	NIST
ΔfG°	-5.94	kJ/mol	Joback Calculated Property
ΔfH°gas	[-168.50; -166.00]	kJ/mol
ΔfH°gas	-167.90 ± 0.63	kJ/mol	NIST
ΔfH°gas	-168.50 ± 1.00	kJ/mol	NIST
ΔfH°gas	-166.00 ± 1.00	kJ/mol	NIST
ΔfH°liquid	[-190.30; -188.20]	kJ/mol
ΔfH°liquid	-190.30 ± 0.63	kJ/mol	NIST
ΔfH°liquid	-188.20 ± 1.00	kJ/mol	NIST
ΔfusH°	1.29	kJ/mol	Joback Calculated Property
ΔvapH°	[21.80; 22.40]	kJ/mol
ΔvapH°	22.39	kJ/mol	NIST
ΔvapH°	21.80	kJ/mol	NIST
ΔvapH°	21.85	kJ/mol	NIST
ΔvapH°	22.40 ± 0.59	kJ/mol	NIST
IE	[10.21; 11.30]	eV
IE	10.30 ± 0.08	eV	NIST
IE	10.21 ± 0.04	eV	NIST
IE	10.30 ± 0.10	eV	NIST
IE	10.40	eV	NIST
IE	10.35	eV	NIST
IE	10.90	eV	NIST
IE	10.90 ± 0.10	eV	NIST
IE	11.30	eV	NIST
IE	11.30	eV	NIST
log10WS	-3.02		Relay (1.0) Calculated Property
logPoct/wat	2.052		Crippen Calculated Property
McVol	81.310	ml/mol	McGowan Calculated Property
Pc	[3196.30; 3200.00]	kPa
Pc	3200.00 ± 10.00	kPa	NIST
Pc	3196.30 ± 10.13	kPa	NIST
Pc	3199.00 ± 20.27	kPa	NIST
ρc	[231.89; 235.21]	kg/m3
ρc	235.21 ± 0.72	kg/m3	NIST
ρc	231.89 ± 2.16	kg/m3	NIST
Inp	[407.60; 415.30]
Inp	413.00		NIST
Inp	412.50		NIST
Inp	413.00		NIST
Inp	408.80		NIST
Inp	409.80		NIST
Inp	410.60		NIST
Inp	411.30		NIST
Inp	411.80		NIST
Inp	412.10		NIST
Inp	412.30		NIST
Inp	Outlier 407.60		NIST
Inp	412.00		NIST
Inp	413.00		NIST
Inp	411.00		NIST
Inp	413.00		NIST
Inp	413.00		NIST
Inp	413.00		NIST
Inp	411.00		NIST
Inp	412.00		NIST
Inp	413.00		NIST
Inp	412.00		NIST
Inp	415.30		NIST
Inp	408.40		NIST
Inp	412.00		NIST
Inp	414.00		NIST
Inp	414.00		NIST
Inp	412.00		NIST
Inp	413.00		NIST
Inp	412.00		NIST
Inp	413.00		NIST
Inp	413.00		NIST
Inp	415.00		NIST
Inp	409.00		NIST
Inp	409.00		NIST
Inp	415.00		NIST
Inp	413.00		NIST
Inp	410.60		NIST
Inp	Outlier 407.60		NIST
Inp	412.00		NIST
Inp	415.30		NIST
Inp	414.00		NIST
Inp	409.00		NIST
S°liquid	[216.81; 218.80]	J/mol×K
S°liquid	216.81	J/mol×K	NIST
S°liquid	218.80	J/mol×K	NIST
Tboil	[282.15; 283.00]	K
Tboil	282.70	K	NIST
Tboil	282.70	K	NIST
Tboil	282.65 ± 0.30	K	NIST
Tboil	282.65 ± 2.00	K	NIST
Tboil	282.75 ± 0.30	K	NIST
Tboil	282.65 ± 0.30	K	NIST
Tboil	282.65 ± 0.10	K	NIST
Tboil	282.15 ± 3.00	K	NIST
Tboil	282.56 ± 0.20	K	NIST
Tboil	282.60 ± 0.50	K	NIST
Tboil	282.75 ± 0.50	K	NIST
Tboil	282.15 ± 1.00	K	NIST
Tboil	283.00 ± 2.00	K	NIST
Tboil	282.65 ± 1.00	K	NIST
Tboil	282.15 ± 2.00	K	NIST
Tboil	282.15 ± 2.00	K	NIST
Tboil	282.65 ± 2.00	K	NIST
Tc	[433.75; 433.80]	K
Tc	433.80 ± 0.10	K	NIST
Tc	433.80	K	NIST
Tc	433.80 ± 0.20	K	NIST
Tc	433.75 ± 0.10	K	NIST
Tc	433.75 ± 0.20	K	NIST
Tfus	[252.65; 256.60]	K
Tfus	253.80 ± 0.60	K	NIST
Tfus	256.57 ± 0.04	K	NIST
Tfus	256.60 ± 0.03	K	NIST
Tfus	256.55 ± 0.05	K	NIST
Tfus	254.15 ± 2.00	K	NIST
Tfus	252.65 ± 1.00	K	NIST
Tfus	253.65 ± 0.50	K	NIST
Tfus	253.00 ± 5.00	K	NIST
Ttriple	[256.53; 256.77]	K
Ttriple	256.76 ± 0.02	K	NIST
Ttriple	256.77 ± 0.03	K	NIST
Ttriple	256.53 ± 0.02	K	NIST
Ttriple	256.53 ± 0.02	K	NIST
Vc	[0.304; 0.307]	m3/kmol
Vc	0.307	m3/kmol	NIST
Vc	0.304 ± 0.004	m3/kmol	NIST

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[120.82; 193.38]	J/mol×K	[298.15; 523.15]
Cp,gas	120.82 ± 0.25	J/mol×K	298.15	NIST
Cp,gas	129.58 ± 0.26	J/mol×K	323.15	NIST
Cp,gas	138.41 ± 0.28	J/mol×K	348.15	NIST
Cp,gas	147.06 ± 0.29	J/mol×K	373.15	NIST
Cp,gas	155.46 ± 0.31	J/mol×K	398.15	NIST
Cp,gas	163.52 ± 0.32	J/mol×K	423.15	NIST
Cp,gas	171.46 ± 0.34	J/mol×K	448.15	NIST
Cp,gas	178.95 ± 0.36	J/mol×K	473.15	NIST
Cp,gas	186.42 ± 0.37	J/mol×K	498.15	NIST
Cp,gas	193.38 ± 0.39	J/mol×K	523.15	NIST
Cp,liquid	[152.90; 163.89]	J/mol×K	[259.93; 280.00]
Cp,liquid	153.09	J/mol×K	259.93	NIST
Cp,liquid	152.90	J/mol×K	260.00	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
Cp,liquid	155.40	J/mol×K	265.00	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
Cp,liquid	157.90	J/mol×K	270.00	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
Cp,liquid	159.40	J/mol×K	273.15	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
Cp,liquid	160.30	J/mol×K	275.00	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
Cp,liquid	163.89	J/mol×K	278.92	NIST
Cp,liquid	162.80	J/mol×K	280.00	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
η	[0.0002740; 0.0099225]	Pa×s	[148.53; 310.57]
η	0.0099225	Pa×s	148.53	Joback Calculated Property
η	0.0034432	Pa×s	175.54	Joback Calculated Property
η	0.0015845	Pa×s	202.54	Joback Calculated Property
η	0.0008752	Pa×s	229.55	Joback Calculated Property
η	0.0005478	Pa×s	256.56	Joback Calculated Property
η	0.0003749	Pa×s	283.56	Joback Calculated Property
η	0.0002740	Pa×s	310.57	Joback Calculated Property
ΔfusH	[2.58; 3.26]	kJ/mol	[140.00; 256.50]
ΔfusH	2.58	kJ/mol	140.00	NIST
ΔfusH	3.26	kJ/mol	256.50	NIST
ΔfusH	3.26	kJ/mol	256.50	NIST
ΔsubH	[23.90; 28.20]	kJ/mol	[210.00; 239.50]
ΔsubH	23.90	kJ/mol	210.00	NIST
ΔsubH	28.20	kJ/mol	239.50	NIST
ΔvapH	[11.10; 24.30]	kJ/mol	[275.00; 410.00]
ΔvapH	24.30	kJ/mol	275.00	NIST
ΔvapH	22.75	kJ/mol	282.61	NIST
ΔvapH	22.75	kJ/mol	282.61	NIST
ΔvapH	22.74	kJ/mol	282.70	NIST
ΔvapH	22.80 ± 0.10	kJ/mol	283.00	NIST
ΔvapH	22.80 ± 0.10	kJ/mol	283.00	NIST
ΔvapH	22.20	kJ/mol	290.00	NIST
ΔvapH	24.00	kJ/mol	290.50	NIST
ΔvapH	19.50	kJ/mol	330.00	NIST
ΔvapH	23.10	kJ/mol	348.50	NIST
ΔvapH	16.20	kJ/mol	370.00	NIST
ΔvapH	22.80	kJ/mol	388.00	NIST
ΔvapH	23.10	kJ/mol	407.50	NIST
ΔvapH	11.10	kJ/mol	410.00	NIST
ΔfusS	[12.69; 18.41]	J/mol×K	[140.00; 256.50]
ΔfusS	18.41	J/mol×K	140.00	NIST
ΔfusS	12.69	J/mol×K	256.50	NIST
ΔvapS	[80.50; 80.50]	J/mol×K	[282.61; 282.61]
ΔvapS	80.50	J/mol×K	282.61	NIST
ΔvapS	80.50	J/mol×K	282.61	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[35.45; 3189.08]	kPa	[256.58; 433.78]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			6.55175e+01
Coefficient B			-4.67668e+03
Coefficient C			-8.00342e+00
Coefficient D			1.02687e-05
Temperature range, min.			256.58
Temperature range, max.			433.78
Pvap	35.45	kPa	256.58	Calculated Property
Pvap	80.09	kPa	276.27	Calculated Property
Pvap	159.81	kPa	295.96	Calculated Property
Pvap	289.40	kPa	315.65	Calculated Property
Pvap	485.45	kPa	335.34	Calculated Property
Pvap	766.20	kPa	355.02	Calculated Property
Pvap	1151.89	kPa	374.71	Calculated Property
Pvap	1665.44	kPa	394.40	Calculated Property
Pvap	2333.72	kPa	414.09	Calculated Property
Pvap	3189.08	kPa	433.78	Calculated Property

Similar Compounds

Find more compounds similar to Neopentane.

Mixtures

• Neopentane + Ethane

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Bubble Point Measurements of Neopentane + Ethane Mixtures
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• 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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