Chemical Properties of 1,3-Propanediol, 2,2-diethyl- (CAS 115-76-4)

InChI

InChI=1S/C7H16O2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3

InChI Key

XRVCFZPJAHWYTB-UHFFFAOYSA-N

Formula

C7H16O2

SMILES

CCC(CC)(CO)CO

Molecular Weight¹

132.20

CAS

115-76-4

Other Names

• 2,2-Diethylpropanediol-1,3
• 2,2-diethyl-1,3-propanediol
• 2,2-diethylpropane-1,3-diol
• 2,2-diethylpropanediol
• 3,3-Bis(hydroxymethyl)pentane
• 3,3-Dimethylol pentane
• DEP
• MC 1415
• NSC 12211
• Penderol
• Prenderol
• Prendiol

• 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	0.7044		Relay (1.0) Calculated Property
ΔfG°	-262.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-464.94	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.65	kJ/mol	Joback Calculated Property
ΔvapH°	80.20 ± 0.20	kJ/mol	NIST
IE	9.75	eV	Relay (1.0) Calculated Property
log10WS	-1.27		Relay (1.0) Calculated Property
logPoct/wat	0.777		Crippen Calculated Property
McVol	121.230	ml/mol	McGowan Calculated Property
Pc	3513.74	kPa	Joback Calculated Property
Tboil	512.87	K	Relay (1.0) Calculated Property
Tc	704.87	K	Relay (1.0) Calculated Property
Tfus	[334.50; 398.15]	K
Tfus	398.15 ± 6.00	K	NIST
Tfus	334.70 ± 2.00	K	NIST
Tfus	334.50 ± 0.60	K	NIST
Tfus	334.50 ± 0.50	K	NIST
Vc	0.401	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[177.52; 419.27]	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			-1.73660e+01
Coefficient B			8.62640e-01
Coefficient C			-5.89600e-04
Coefficient D			1.63600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	177.52	J/mol×K	273.00	Calculated Property
Cp,gas	221.27	J/mol×K	353.78	Calculated Property
Cp,gas	259.58	J/mol×K	434.56	Calculated Property
Cp,gas	292.99	J/mol×K	515.33	Calculated Property
Cp,gas	322.00	J/mol×K	596.11	Calculated Property
Cp,gas	347.14	J/mol×K	676.89	Calculated Property
Cp,gas	368.92	J/mol×K	757.67	Calculated Property
Cp,gas	387.86	J/mol×K	838.44	Calculated Property
Cp,gas	404.47	J/mol×K	919.22	Calculated Property
Cp,gas	419.27	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0061424; 0.0001305]	Pa×s	[350.46; 493.82]	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			-1.83587e+01
Coefficient B			4.64928e+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.			350.46
Temperature range, max.			493.82
η	0.0061424	Pa×s	350.46	Calculated Property
η	0.0034504	Pa×s	366.39	Calculated Property
η	0.0020336	Pa×s	382.32	Calculated Property
η	0.0012503	Pa×s	398.25	Calculated Property
η	0.0007981	Pa×s	414.18	Calculated Property
η	0.0005266	Pa×s	430.11	Calculated Property
η	0.0003580	Pa×s	446.04	Calculated Property
η	0.0002499	Pa×s	461.96	Calculated Property
η	0.0001787	Pa×s	477.89	Calculated Property
η	0.0001305	Pa×s	493.82	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[392.72; 532.68]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.64598e+01
Coefficient B			-5.02281e+03
Coefficient C			-8.21380e+01
Temperature range, min.			392.72
Temperature range, max.			532.68
Pvap	1.33	kPa	392.72	Calculated Property
Pvap	2.88	kPa	408.27	Calculated Property
Pvap	5.81	kPa	423.82	Calculated Property
Pvap	11.02	kPa	439.37	Calculated Property
Pvap	19.81	kPa	454.92	Calculated Property
Pvap	33.98	kPa	470.48	Calculated Property
Pvap	55.91	kPa	486.03	Calculated Property
Pvap	88.66	kPa	501.58	Calculated Property
Pvap	136.03	kPa	517.13	Calculated Property
Pvap	202.65	kPa	532.68	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Propanediol, 2,2-diethyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Partial molar volumes of organic solutes in water. XXV. Branched aliphatic diols at temperatures (298 to 573) K and pressures up to 30 MPa
• Partial Molar Volumes and Partial Molar Isentropic Compressions of Selected Branched Diols at Infinite Dilution in Water at Temperatures T = (278 to 318) K and Atmospheric Pressure
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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