Chemical Properties of 2-METHYL-1,3-PROPANEDIOL (CAS 2163-42-0)

InChI

InChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3

InChI Key

QWGRWMMWNDWRQN-UHFFFAOYSA-N

Formula

C4H10O2

SMILES

CC(CO)CO

Molecular Weight¹

90.12

CAS

2163-42-0

Other Names

• 1,3-Propanediol, 2-methyl-
• 1,3-dihydroxyisobutane
• 2-methylpropane-1,3-diol
• MP diol glycol
• Propane-1,3-diol, 2-methyl-
• propanediol 2-methyl

• 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).
• 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	0.5869		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔfG°	-293.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-422.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.77	kJ/mol	Joback Calculated Property
ΔvapH°	[71.30; 73.60]	kJ/mol
ΔvapH°	73.60 ± 0.20	kJ/mol	NIST
ΔvapH°	71.30 ± 0.50	kJ/mol	NIST
IE	9.93	eV	Relay (1.0) Calculated Property
log10WS	0.31		Relay (1.0) Calculated Property
logPoct/wat	-0.393		Crippen Calculated Property
McVol	78.960	ml/mol	McGowan Calculated Property
Pc	5350.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tboil	482.19	K	Relay (1.0) Calculated Property
Tc	708.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tfus	182.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.282	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Pvap	[2.04e-03; 0.26]	kPa	[297.30; 357.50]
Pvap	2.04e-03	kPa	297.30	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	2.85e-03	kPa	300.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	3.64e-03	kPa	303.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	4.90e-03	kPa	306.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	6.61e-03	kPa	309.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	8.41e-03	kPa	312.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	8.61e-03	kPa	312.50	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	9.96e-03	kPa	314.50	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.01	kPa	316.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.01	kPa	318.50	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.02	kPa	319.50	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.02	kPa	321.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.02	kPa	322.50	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.02	kPa	323.50	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.02	kPa	323.60	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.03	kPa	326.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.03	kPa	326.60	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.03	kPa	328.50	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.03	kPa	328.60	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.04	kPa	331.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.05	kPa	333.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.06	kPa	336.30	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.07	kPa	338.60	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.09	kPa	341.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.09	kPa	342.60	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.11	kPa	343.50	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.14	kPa	347.60	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.16	kPa	349.30	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.19	kPa	352.50	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.24	kPa	355.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	0.26	kPa	357.50	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[115.03; 263.57]	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			8.15200e+00
Coefficient B			4.57720e-01
Coefficient C			-2.57800e-04
Coefficient D			5.55000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	115.03	J/mol×K	273.00	Calculated Property
Cp,gas	140.27	J/mol×K	353.78	Calculated Property
Cp,gas	162.93	J/mol×K	434.56	Calculated Property
Cp,gas	183.16	J/mol×K	515.33	Calculated Property
Cp,gas	201.15	J/mol×K	596.11	Calculated Property
Cp,gas	217.07	J/mol×K	676.89	Calculated Property
Cp,gas	231.10	J/mol×K	757.67	Calculated Property
Cp,gas	243.41	J/mol×K	838.44	Calculated Property
Cp,gas	254.17	J/mol×K	919.22	Calculated Property
Cp,gas	263.57	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[166.6479490; 0.0000876]	Pa×s	[182.15; 495.60]	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			-1.77448e+01
Coefficient B			4.16408e+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.			182.15
Temperature range, max.			495.60
η	166.6479490	Pa×s	182.15	Calculated Property
η	4.2479579	Pa×s	216.98	Calculated Property
η	0.2988096	Pa×s	251.81	Calculated Property
η	0.0400636	Pa×s	286.63	Calculated Property
η	0.0083022	Pa×s	321.46	Calculated Property
η	0.0023403	Pa×s	356.29	Calculated Property
η	0.0008266	Pa×s	391.12	Calculated Property
η	0.0003461	Pa×s	425.94	Calculated Property
η	0.0001653	Pa×s	460.77	Calculated Property
η	0.0000876	Pa×s	495.60	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[376.72; 488.93]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.87497e+01
Coefficient B			-5.54127e+03
Coefficient C			-7.65780e+01
Temperature range, min.			376.72
Temperature range, max.			488.93
Pvap	1.33	kPa	376.72	Calculated Property
Pvap	2.78	kPa	389.19	Calculated Property
Pvap	5.49	kPa	401.66	Calculated Property
Pvap	10.31	kPa	414.12	Calculated Property
Pvap	18.51	kPa	426.59	Calculated Property
Pvap	31.90	kPa	439.06	Calculated Property
Pvap	53.04	kPa	451.53	Calculated Property
Pvap	85.34	kPa	463.99	Calculated Property
Pvap	133.29	kPa	476.46	Calculated Property
Pvap	202.66	kPa	488.93	Calculated Property

Similar Compounds

Find more compounds similar to 2-METHYL-1,3-PROPANEDIOL.

Mixtures

• 2-METHYL-1,3-PROPANEDIOL + Water

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
• Partial Molar Volumes of Selected Aliphatic Alcohols at Infinite Dilution in Water at Temperatures T = (278 to 573) K and Pressures up to 30 MPa
• 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
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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