Chemical Properties of 1,3-Dichloro-2,2-bis(chloromethyl)propane (CAS 3228-99-7)

InChI

InChI=1S/C5H8Cl4/c6-1-5(2-7,3-8)4-9/h1-4H2

InChI Key

KPZGRMZPZLOPBS-UHFFFAOYSA-N

Formula

C5H8Cl4

SMILES

ClCC(CCl)(CCl)CCl

Molecular Weight¹

209.93

CAS

3228-99-7

Other Names

• 1,3-Dichloro-2,2-bis(chloromethyl) propane
• 2,2-Bis(chloromethyl)-1,3-dichloropropane
• Methane, tetrakis(chloromethyl)-
• Pentaerythritol tetrachloride
• Propane, 1,3-dichloro-2,2-bis(chloromethyl)-
• Tetrakis(chloromethyl)methane

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• C_sat : Molar heat capacity at saturation pressure (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_vap : Vapor pressure (kPa).
• S°_{solid,1 bar} : Solid 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-198.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.08	kJ/mol	Joback Calculated Property
ΔvapH°	60.52	kJ/mol	Relay (1.0) Calculated Property
IE	9.94	eV	Relay (1.0) Calculated Property
log10WS	-3.33		Relay (1.0) Calculated Property
logPoct/wat	2.928		Crippen Calculated Property
McVol	130.270	ml/mol	McGowan Calculated Property
S°solid,1 bar	[240.62; 257.48]	J/mol×K
S°solid,1 bar	240.62	J/mol×K	NIST
S°solid,1 bar	257.48	J/mol×K	NIST
S°solid,1 bar	257.48	J/mol×K	NIST
Tboil	501.08	K	Relay (1.0) Calculated Property
Tc	722.50	K	Relay (1.0) Calculated Property
Tfus	368.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	[186.94; 198.49]	J/mol×K	[298.15; 298.15]
Cp,solid	186.94	J/mol×K	298.15	NIST
Cp,solid	198.49	J/mol×K	298.15	NIST
Cp,solid	198.49	J/mol×K	298.15	NIST
Csat	[274.10; 283.60]	J/mol×K	[370.00; 400.00]
Csat	274.10	J/mol×K	370.00	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
Csat	277.20	J/mol×K	380.00	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
Csat	280.40	J/mol×K	390.00	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
Csat	283.60	J/mol×K	400.00	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

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[163.71; 311.83]	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			2.54340e+01
Coefficient B			6.31800e-01
Coefficient C			-5.01600e-04
Coefficient D			1.56200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	163.71	J/mol×K	273.00	Calculated Property
Cp,gas	193.09	J/mol×K	353.78	Calculated Property
Cp,gas	218.08	J/mol×K	434.56	Calculated Property
Cp,gas	239.19	J/mol×K	515.33	Calculated Property
Cp,gas	256.90	J/mol×K	596.11	Calculated Property
Cp,gas	271.71	J/mol×K	676.89	Calculated Property
Cp,gas	284.12	J/mol×K	757.67	Calculated Property
Cp,gas	294.61	J/mol×K	838.44	Calculated Property
Cp,gas	303.68	J/mol×K	919.22	Calculated Property
Cp,gas	311.83	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009459; 0.0003512]	Pa×s	[368.15; 468.18]	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			-1.16002e+01
Coefficient B			1.70706e+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.			368.15
Temperature range, max.			468.18
η	0.0009459	Pa×s	368.15	Calculated Property
η	0.0008257	Pa×s	379.26	Calculated Property
η	0.0007264	Pa×s	390.38	Calculated Property
η	0.0006436	Pa×s	401.49	Calculated Property
η	0.0005739	Pa×s	412.61	Calculated Property
η	0.0005149	Pa×s	423.72	Calculated Property
η	0.0004645	Pa×s	434.84	Calculated Property
η	0.0004212	Pa×s	445.95	Calculated Property
η	0.0003838	Pa×s	457.07	Calculated Property
η	0.0003512	Pa×s	468.18	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[364.01; 513.96]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49623e+01
Coefficient B			-4.22683e+03
Coefficient C			-7.59800e+01
Temperature range, min.			364.01
Temperature range, max.			513.96
Pvap	1.33	kPa	364.01	Calculated Property
Pvap	2.97	kPa	380.67	Calculated Property
Pvap	6.10	kPa	397.33	Calculated Property
Pvap	11.67	kPa	413.99	Calculated Property
Pvap	21.01	kPa	430.65	Calculated Property
Pvap	35.86	kPa	447.32	Calculated Property
Pvap	58.46	kPa	463.98	Calculated Property
Pvap	91.55	kPa	480.64	Calculated Property
Pvap	138.37	kPa	497.30	Calculated Property
Pvap	202.67	kPa	513.96	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Dichloro-2,2-bis(chloromethyl)propane.

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).
• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure
• 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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