Chemical Properties of Propanal, 2,2-dimethyl- (CAS 630-19-3)

InChI

InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3

InChI Key

FJJYHTVHBVXEEQ-UHFFFAOYSA-N

Formula

C5H10O

SMILES

CC(C)(C)C=O

Molecular Weight¹

86.13

CAS

630-19-3

Other Names

• 2,2-Dimethylpropanal
• 2,2-Dimethylpropionaldehyde
• NSC 22043
• Neopentanal
• Pivalaldehyde
• Pivaldehyde
• Pivalic aldehyde
• Trimethylacetaldehyde
• tert-C4H9CHO
• tert-Valeraldehyde
• «alpha»,«alpha»-Dimethylpropionaldehyde
• «alpha»,«alpha»-Dimethylpropionaldehyde

• 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).
• EA : Electron affinity (eV).
• 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).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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
EA	5.21e-04	eV	NIST
ΔfG°	-105.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-240.86	kJ/mol	Joback Calculated Property
ΔfusH°	3.58	kJ/mol	Joback Calculated Property
ΔvapH°	32.15	kJ/mol	Joback Calculated Property
IE	[9.50; 9.51]	eV
IE	9.51 ± 0.01	eV	NIST
IE	9.51	eV	NIST
IE	9.50 ± 0.01	eV	NIST
IE	9.51 ± 0.01	eV	NIST
log10WS	-0.95		Crippen Calculated Property
logPoct/wat	1.231		Crippen Calculated Property
McVol	82.880	ml/mol	McGowan Calculated Property
Pc	3881.95	kPa	Joback Calculated Property
Inp	[564.00; 586.08]
Inp	586.08		NIST
Inp	580.50		NIST
Inp	581.71		NIST
Inp	583.28		NIST
Inp	584.49		NIST
Inp	586.00		NIST
Inp	582.00		NIST
Inp	583.00		NIST
Inp	584.00		NIST
Inp	Outlier 564.00		NIST
Inp	575.00		NIST
Inp	582.00		NIST
Inp	Outlier 566.00		NIST
I	[807.00; 835.60]
I	835.60		NIST
I	822.60		NIST
I	826.70		NIST
I	831.10		NIST
I	809.00		NIST
I	807.00		NIST
I	809.00		NIST
S°liquid	262.05	J/mol×K	NIST
Tboil	359.23	K	Joback Calculated Property
Tc	544.03	K	Joback Calculated Property
Tfus	[276.00; 279.00]	K
Tfus	277.00 ± 0.60	K	NIST
Tfus	279.00 ± 3.00	K	NIST
Tfus	276.00 ± 3.00	K	NIST
Tfus	279.00 ± 2.00	K	NIST
Tfus	276.00 ± 4.00	K	NIST
Ttriple	272.10 ± 0.20	K	NIST
Vc	0.322	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[145.50; 197.13]	J/mol×K	[359.23; 544.03]
Cp,gas	145.50	J/mol×K	359.23	Joback Calculated Property
Cp,gas	155.34	J/mol×K	390.03	Joback Calculated Property
Cp,gas	164.66	J/mol×K	420.83	Joback Calculated Property
Cp,gas	173.48	J/mol×K	451.63	Joback Calculated Property
Cp,gas	181.81	J/mol×K	482.43	Joback Calculated Property
Cp,gas	189.69	J/mol×K	513.23	Joback Calculated Property
Cp,gas	197.13	J/mol×K	544.03	Joback Calculated Property
Cp,liquid	[185.58; 192.80]	J/mol×K	[298.15; 298.43]
Cp,liquid	185.58	J/mol×K	298.15	NIST
Cp,liquid	192.80	J/mol×K	298.43	NIST
η	[0.0003603; 0.0071887]	Pa×s	[190.53; 359.23]
η	0.0071887	Pa×s	190.53	Joback Calculated Property
η	0.0031673	Pa×s	218.65	Joback Calculated Property
η	0.0016821	Pa×s	246.76	Joback Calculated Property
η	0.0010168	Pa×s	274.88	Joback Calculated Property
η	0.0006748	Pa×s	303.00	Joback Calculated Property
η	0.0004801	Pa×s	331.11	Joback Calculated Property
η	0.0003603	Pa×s	359.23	Joback Calculated Property
ΔfusH	[0.50; 4.81]	kJ/mol	[158.50; 272.10]
ΔfusH	0.50	kJ/mol	158.50	NIST
ΔfusH	4.81	kJ/mol	183.90	NIST
ΔfusH	2.52	kJ/mol	272.10	NIST
ΔfusH	2.52	kJ/mol	272.10	NIST
ΔvapH	34.20	kJ/mol	322.00	NIST
ΔfusS	[3.15; 26.15]	J/mol×K	[158.50; 272.10]
ΔfusS	3.15	J/mol×K	158.50	NIST
ΔfusS	26.15	J/mol×K	183.90	NIST
ΔfusS	9.26	J/mol×K	272.10	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[256.88; 370.96]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.40634e+01
Coefficient B			-2.73766e+03
Coefficient C			-5.81500e+01
Temperature range, min.			256.88
Temperature range, max.			370.96
Pvap	1.33	kPa	256.88	Calculated Property
Pvap	3.05	kPa	269.56	Calculated Property
Pvap	6.34	kPa	282.23	Calculated Property
Pvap	12.19	kPa	294.91	Calculated Property
Pvap	21.93	kPa	307.58	Calculated Property
Pvap	37.29	kPa	320.26	Calculated Property
Pvap	60.37	kPa	332.93	Calculated Property
Pvap	93.67	kPa	345.61	Calculated Property
Pvap	140.05	kPa	358.28	Calculated Property
Pvap	202.67	kPa	370.96	Calculated Property

Similar Compounds

Find more compounds similar to Propanal, 2,2-dimethyl-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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